diff --git a/Ref/Molecules/g09/BeH.out b/Ref/Molecules/g09/BeH.out new file mode 100644 index 0000000..d840d94 --- /dev/null +++ b/Ref/Molecules/g09/BeH.out @@ -0,0 +1,993 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813 + 0.2380000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1059900525107 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1364074205373 + DIIS: error= 2.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02 + ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03 + IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.160 Goal= None Shift= 0.000 + GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T + DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02 + ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03 + IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 + Coeff-Com: -0.739D+00 0.174D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.656D+00 0.166D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F + DIIS: error= 8.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03 + ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03 + IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02 + Coeff-Com: -0.492D+00 0.906D+00 0.586D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.448D+00 0.825D+00 0.623D+00 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F + DIIS: error= 4.44D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03 + ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 + Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F + DIIS: error= 2.85D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03 + ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02 + Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01 + Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01 + Coeff-Com: 0.107D+01 + Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01 + Coeff: 0.107D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01 + Coeff-Com: -0.239D+00 0.123D+01 + Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01 + Coeff: -0.239D+00 0.123D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 8.88D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08 + ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03 + Coeff-Com: 0.484D-01-0.367D+00 0.132D+01 + Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03 + Coeff: 0.484D-01-0.367D+00 0.132D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.30D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08 + ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03 + Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01 + Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03 + Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.30D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08 + ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04 + Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01 + Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04 + Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.40D-10 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10 + ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05 + Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01 + Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05 + Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10 + + SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles + NFock= 12 Conv=0.13D-09 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.62D-04 + Largest core mixing into a valence orbital is 8.84D-05 + Largest valence mixing into a core orbital is 2.87D-04 + Largest core mixing into a valence orbital is 7.81D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0 + NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17 + Singles contribution to E2= -0.1402127199D-03 + Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33383804 + LASXX= 1396 LTotXX= 1396 LenRXX= 1396 + LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729852 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33383804 + LASXX= 729 LTotXX= 729 LenRXX= 3780 + LTotAB= 720 MaxLAS= 3780 LenRXY= 720 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725396 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7708596037D-03 E2= -0.1191880949D-02 + alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1006721678D+01 + E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02 + Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.77803956D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05. + RLE energy= -0.0273110292 + E3= -0.74101610D-02 EROMP3= -0.15184523746D+02 + E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144 + NORM(A)= 0.10065115D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05. + RLE energy= -0.0279024170 + DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03 + NORM(A)= 0.10068282D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05. + RLE energy= -0.0294520485 + DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04 + NORM(A)= 0.10077943D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05. + RLE energy= 0.0069383008 + DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04 + NORM(A)= 0.10191858D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05. + RLE energy= -0.0341299735 + DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02 + NORM(A)= 0.10122214D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05. + RLE energy= -0.0385590819 + DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02 + NORM(A)= 0.10167070D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05. + RLE energy= -0.0383885203 + DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03 + NORM(A)= 0.10163320D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05. + RLE energy= -0.0384020899 + DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05 + NORM(A)= 0.10163602D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05. + RLE energy= -0.0383837773 + DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06 + NORM(A)= 0.10163202D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05. + RLE energy= -0.0383884057 + DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06 + NORM(A)= 0.10163292D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05. + RLE energy= -0.0383884389 + DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06 + NORM(A)= 0.10163293D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05. + RLE energy= -0.0383884341 + DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08 + NORM(A)= 0.10163293D+01 + CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05 + Largest amplitude= 4.03D-02 + Time for triples= 0.39 seconds. + T4(CCSD)= -0.40353201D-03 + T5(CCSD)= -0.47927977D-05 + CCSD(T)= -0.15188237812D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971 + Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408 + Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742 + Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252 + Alpha virt. eigenvalues -- 2.27779 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970 + 1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000 + 2 2S 0.01271 0.27579 0.37305 0.00000 0.00000 + 3 3S -0.00449 0.14738 0.45150 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033 + 5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000 + 6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647 + 8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000 + 9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000 + 10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703 + 12 6D-1 0.00000 0.00000 0.00000 0.00703 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000 + 16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068 + 18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000 + 19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210 + 1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470 + 2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327 + 3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144 + 4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000 + 5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000 + 6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124 + 7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000 + 8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000 + 9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903 + 10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564 + 11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000 + 12 6D-1 0.00000 0.00000 0.00980 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230 + 16 2S 1.73297 0.00907 0.00000 0.00000 1.60740 + 17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000 + 18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000 + 19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334 + 4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734 + 7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333 + 11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454 + 16 2S 0.00000 0.00000 0.00000 0.00000 2.80762 + 17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149 + 16 17 18 19 + V V V V + Eigenvalues -- 1.17795 1.81252 1.81252 2.27779 + 1 1 Be 1S 0.05283 0.00000 0.00000 -0.05978 + 2 2S -0.32692 0.00000 0.00000 -1.11976 + 3 3S 0.22966 0.00000 0.00000 -0.48287 + 4 4PX 0.00000 -0.23622 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.23622 0.00000 + 6 4PZ 0.64541 0.00000 0.00000 1.27279 + 7 5PX 0.00000 -0.02665 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.02665 0.00000 + 9 5PZ -0.17474 0.00000 0.00000 0.33342 + 10 6D 0 -0.92689 0.00000 0.00000 -0.80553 + 11 6D+1 0.00000 0.48451 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.48451 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 1.57044 0.00000 0.00000 0.76036 + 16 2S -0.75707 0.00000 0.00000 1.45066 + 17 3PX 0.00000 1.12259 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.12259 0.00000 + 19 3PZ -0.14315 0.00000 0.00000 1.38554 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.02899 + 2 2S -0.06971 0.21539 + 3 3S -0.08046 0.20902 0.22559 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02271 0.09486 0.16017 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02767 0.08411 0.11012 0.00000 0.00000 + 10 6D 0 -0.00706 0.01741 0.01420 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03351 0.06425 0.00325 0.00000 0.00000 + 16 2S -0.01908 0.03467 -0.00020 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00105 0.00470 0.00146 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24782 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.12308 0.00000 0.00000 0.06879 + 10 6D 0 -0.00052 0.00000 0.00000 0.00338 0.00173 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.15078 0.00000 0.00000 -0.04967 0.01232 + 16 2S -0.08730 0.00000 0.00000 -0.02928 0.00688 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00729 0.00000 0.00000 -0.00207 0.00075 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17484 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09951 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00953 + 16 17 18 19 + 16 2S 0.05665 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00541 0.00000 0.00000 0.00053 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.01294 + 2 2S -0.02245 0.07622 + 3 3S -0.02326 0.04059 0.02174 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.03230 -0.06712 -0.03588 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00507 -0.01231 -0.00657 0.00000 0.00000 + 10 6D 0 -0.00460 0.01016 0.00543 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04913 0.11022 0.05888 0.00000 0.00000 + 16 2S -0.02849 0.06237 0.03333 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00158 0.00624 0.00332 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.05927 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.01086 0.00000 0.00000 0.00199 + 10 6D 0 -0.00896 0.00000 0.00000 -0.00164 0.00136 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.09727 0.00000 0.00000 -0.01782 0.01471 + 16 2S -0.05505 0.00000 0.00000 -0.01009 0.00833 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00549 0.00000 0.00000 -0.00101 0.00083 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15966 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09036 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00902 + 16 17 18 19 + 16 2S 0.05114 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00511 0.00000 0.00000 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.04193 + 2 2S -0.01535 0.29161 + 3 3S -0.01723 0.20408 0.24733 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000 + 16 2S -0.00621 0.06019 0.02327 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.30708 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.07915 0.00000 0.00000 0.07078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365 + 16 2S 0.06580 0.00000 0.00000 0.02310 0.00339 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.13004 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.10780 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00104 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.99908 0.99988 0.99921 0.00067 + 2 2S 0.60530 0.42019 0.18511 0.23507 + 3 3S 0.47853 0.38418 0.09434 0.28984 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.57875 0.43780 0.14096 0.29684 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.19794 0.17705 0.02089 0.15615 + 10 6D 0 0.02024 0.00954 0.01070 -0.00116 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.70542 0.36495 0.34047 0.02448 + 16 2S 0.40736 0.20275 0.20462 -0.00187 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00737 0.00367 0.00370 -0.00003 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.463109 0.416740 + 2 H 0.416740 0.703411 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.988089 -0.010668 + 2 H -0.010668 0.033246 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.120151 0.977421 + 2 H -0.120151 0.022579 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.3234 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.6385 YY= -6.6385 ZZ= -11.1548 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5054 YY= 1.5054 ZZ= -3.0109 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1296 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01 + Symmetry A1 KE= 1.514339738119D+01 + Symmetry A2 KE=-4.093125882290D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.718115 6.779389 + 2 O -0.482347 0.554985 + 3 O -0.309713 0.474650 + 4 V 0.049696 0.216941 + 5 V 0.049696 0.216941 + 6 V 0.171665 0.253510 + 7 V 0.280290 0.625791 + 8 V 0.344081 0.837297 + 9 V 0.344081 0.837297 + 10 V 0.372100 0.781803 + 11 V 0.611028 0.834307 + 12 V 0.611028 0.834307 + 13 V 0.637419 0.833000 + 14 V 0.637419 0.833000 + 15 V 0.678798 0.986140 + 16 V 1.177950 1.915966 + 17 V 1.812520 2.108707 + 18 V 1.812520 2.108707 + 19 V 2.277787 2.794780 + Total kinetic energy from orbitals= 1.561804699664D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785 + 2 H(1) 0.01378 61.59549 21.97880 20.54604 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.056993 -0.056993 0.113986 + 2 Atom -0.011221 -0.011221 0.022443 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000 + Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000 + + Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000 + Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\ + \Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP + 3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C + CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\ + \@ + + + IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. + -- HERODOTUS + IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; + TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. + -- HORACE + THE BIGGER THEY COME, THE HARDER THEY FALL. + -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 + Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019. diff --git a/Ref/Molecules/g09/C2H2.out b/Ref/Molecules/g09/C2H2.out new file mode 100644 index 0000000..3850d34 --- /dev/null +++ b/Ref/Molecules/g09/C2H2.out @@ -0,0 +1,1669 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39784.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39785. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:38:03 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 0.000000000000 3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 0.000000000000 3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 0.000000000000 3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 10 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 10 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.18D-03 NBF= 10 1 4 4 1 10 4 4 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 + Leave Link 302 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9393013576138 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) + (DLTG) (SGU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1145273. + IVT= 24086 IEndB= 24086 NGot= 33554432 MDV= 33448857 + LenX= 33448857 LenY= 33446816 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7226165807739 + DIIS: error= 5.07D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7226165807739 IErMin= 1 ErrMin= 5.07D-02 + ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-02 BMatP= 9.67D-02 + IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.544 Goal= None Shift= 0.000 + GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.70D-03 MaxDP=7.09D-02 OVMax= 1.29D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.8170734663139 Delta-E= -0.094456885540 Rises=F Damp=F + DIIS: error= 1.67D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.8170734663139 IErMin= 2 ErrMin= 1.67D-02 + ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-03 BMatP= 9.67D-02 + IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01 + Coeff-Com: 0.187D+00 0.813D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.156D+00 0.844D+00 + Gap= 0.611 Goal= None Shift= 0.000 + RMSDP=2.07D-03 MaxDP=1.49D-02 DE=-9.45D-02 OVMax= 3.07D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8257704263081 Delta-E= -0.008696959994 Rises=F Damp=F + DIIS: error= 2.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8257704263081 IErMin= 3 ErrMin= 2.34D-03 + ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 8.64D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 + Coeff-Com: -0.236D-01 0.380D-01 0.986D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.230D-01 0.371D-01 0.986D+00 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.30D-04 MaxDP=4.09D-03 DE=-8.70D-03 OVMax= 3.79D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8259215214173 Delta-E= -0.000151095109 Rises=F Damp=F + DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8259215214173 IErMin= 4 ErrMin= 2.11D-04 + ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 + Coeff-Com: 0.445D-02-0.145D-01-0.223D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.444D-02-0.144D-01-0.222D+00 0.123D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=9.09D-05 MaxDP=1.08D-03 DE=-1.51D-04 OVMax= 5.00D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8259233443599 Delta-E= -0.000001822943 Rises=F Damp=F + DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8259233443599 IErMin= 5 ErrMin= 1.72D-05 + ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01 + Coeff: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=5.77D-06 MaxDP=5.60D-05 DE=-1.82D-06 OVMax= 6.35D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8259233627070 Delta-E= -0.000000018347 Rises=F Damp=F + DIIS: error= 2.45D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8259233627070 IErMin= 6 ErrMin= 2.45D-06 + ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01 + Coeff: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=6.19D-07 MaxDP=6.29D-06 DE=-1.83D-08 OVMax= 7.41D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8259233629447 Delta-E= -0.000000000238 Rises=F Damp=F + DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8259233629447 IErMin= 7 ErrMin= 2.18D-07 + ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00 + Coeff: 0.123D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=6.10D-08 MaxDP=6.76D-07 DE=-2.38D-10 OVMax= 6.30D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8259233629463 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.60D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8259233629463 IErMin= 8 ErrMin= 3.60D-08 + ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 7.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01 + Coeff-Com: -0.449D+00 0.138D+01 + Coeff: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01 + Coeff: -0.449D+00 0.138D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=7.65D-09 MaxDP=5.50D-08 DE=-1.59D-12 OVMax= 1.16D-07 + + SCF Done: E(ROHF) = -76.8259233629 A.U. after 8 cycles + NFock= 8 Conv=0.77D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.670254278550D+01 PE=-2.284843972827D+02 EE= 5.012002511697D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.46D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.46D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31 + + **** Warning!!: The largest alpha MO coefficient is 0.16673564D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16673564D+02 + + Singles contribution to E2= -0.2664385918D-15 + Leave Link 801 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33353545 + LASXX= 13942 LTotXX= 13942 LenRXX= 29802 + LTotAB= 15860 MaxLAS= 84240 LenRXY= 0 + NonZer= 43744 LenScr= 720896 LnRSAI= 84240 + LnScr1= 720896 LExtra= 0 Total= 1555834 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33353545 + LASXX= 13942 LTotXX= 13942 LenRXX= 25654 + LTotAB= 11712 MaxLAS= 84240 LenRXY= 0 + NonZer= 39596 LenScr= 720896 LnRSAI= 84240 + LnScr1= 720896 LExtra= 0 Total= 1551686 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1301043368D-01 E2= -0.3067535874D-01 + alpha-beta T2 = 0.7942759786D-01 E2= -0.1933508812D+00 + beta-beta T2 = 0.1301043368D-01 E2= -0.3067535874D-01 + ANorm= 0.1051403094D+01 + E2 = -0.2547015987D+00 EUMP2 = -0.77080624961610D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76825923363D+02 E(PMP2)= -0.77080624962D+02 + Leave Link 804 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1099881. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.18613650D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1944105D-02 conv= 1.00D-05. + RLE energy= -0.2486801060 + E3= -0.12446354D-01 EROMP3= -0.77093071316D+02 + E4(SDQ)= -0.38619528D-02 ROMP4(SDQ)= -0.77096933268D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24853430 E(Corr)= -77.074457666 + NORM(A)= 0.10485418D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2679255D-01 conv= 1.00D-05. + RLE energy= -0.2516417336 + DE(Corr)= -0.26072599 E(CORR)= -77.086649351 Delta=-1.22D-02 + NORM(A)= 0.10495711D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6833085D-01 conv= 1.00D-05. + RLE energy= -0.2635227503 + DE(Corr)= -0.26266467 E(CORR)= -77.088588036 Delta=-1.94D-03 + NORM(A)= 0.10557771D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2667444D-01 conv= 1.00D-05. + RLE energy= -0.2724490813 + DE(Corr)= -0.26747141 E(CORR)= -77.093394776 Delta=-4.81D-03 + NORM(A)= 0.10629891D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6798503D-02 conv= 1.00D-05. + RLE energy= -0.2711651890 + DE(Corr)= -0.27215550 E(CORR)= -77.098078866 Delta=-4.68D-03 + NORM(A)= 0.10621750D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1270752D-02 conv= 1.00D-05. + RLE energy= -0.2718423735 + DE(Corr)= -0.27148509 E(CORR)= -77.097408452 Delta= 6.70D-04 + NORM(A)= 0.10627905D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.8747282D-04 conv= 1.00D-05. + RLE energy= -0.2718548798 + DE(Corr)= -0.27185821 E(CORR)= -77.097781577 Delta=-3.73D-04 + NORM(A)= 0.10627993D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8221472D-04 conv= 1.00D-05. + RLE energy= -0.2718565151 + DE(Corr)= -0.27185645 E(CORR)= -77.097779810 Delta= 1.77D-06 + NORM(A)= 0.10628001D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.8884717D-05 conv= 1.00D-05. + RLE energy= -0.2718560899 + DE(Corr)= -0.27185603 E(CORR)= -77.097779388 Delta= 4.22D-07 + NORM(A)= 0.10628000D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5804989D-05 conv= 1.00D-05. + RLE energy= -0.2718562596 + DE(Corr)= -0.27185615 E(CORR)= -77.097779517 Delta=-1.29D-07 + NORM(A)= 0.10628002D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3210372D-06 conv= 1.00D-05. + RLE energy= -0.2718562106 + DE(Corr)= -0.27185621 E(CORR)= -77.097779569 Delta=-5.19D-08 + NORM(A)= 0.10628002D+01 + CI/CC converged in 11 iterations to DelEn=-5.19D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05 + Largest amplitude= 9.89D-02 + Time for triples= 24.42 seconds. + T4(CCSD)= -0.11426350D-01 + T5(CCSD)= 0.49834155D-03 + CCSD(T)= -0.77108707577D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 29.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) + (DLTG) (SGU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529 + Alpha occ. eigenvalues -- -0.40717 -0.40717 + Alpha virt. eigenvalues -- 0.19224 0.20108 0.20108 0.22301 0.49863 + Alpha virt. eigenvalues -- 0.53424 0.65990 0.65990 0.81940 0.81940 + Alpha virt. eigenvalues -- 0.85467 0.96011 1.10823 1.23064 1.23064 + Alpha virt. eigenvalues -- 1.25272 1.25272 1.38453 1.43689 1.64284 + Alpha virt. eigenvalues -- 1.64284 1.68361 1.68361 2.08076 2.08076 + Alpha virt. eigenvalues -- 2.17325 2.56072 2.69725 2.69725 3.25225 + Alpha virt. eigenvalues -- 3.71962 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529 + 1 1 C 1S 0.70448 0.70569 -0.16735 -0.10673 -0.00410 + 2 2S 0.01121 0.01418 0.31508 0.20776 0.00937 + 3 3S -0.00158 -0.00610 0.20680 0.31264 0.04271 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00113 -0.00056 -0.16146 0.20005 0.37638 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00039 0.00185 -0.02036 -0.03302 0.08028 + 10 6D 0 0.00224 0.00228 0.02077 0.00862 0.00573 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.70448 -0.70569 -0.16735 0.10673 -0.00410 + 16 2S 0.01121 -0.01418 0.31508 -0.20776 0.00937 + 17 3S -0.00158 0.00610 0.20680 -0.31264 0.04271 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00113 -0.00056 0.16146 0.20005 -0.37638 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00039 0.00185 0.02036 -0.03302 -0.08028 + 24 6D 0 0.00224 -0.00228 0.02077 -0.00862 0.00573 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00201 0.00186 0.09352 -0.29333 0.29191 + 30 2S 0.00082 -0.00031 0.00371 -0.09057 0.09424 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ -0.00118 0.00113 0.01733 -0.02767 0.01898 + 34 4 H 1S -0.00201 -0.00186 0.09352 0.29333 0.29191 + 35 2S 0.00082 0.00031 0.00371 0.09057 0.09424 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00118 0.00113 -0.01733 -0.02767 -0.01898 + 6 7 8 9 10 + (PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- -0.40717 -0.40717 0.19224 0.20108 0.20108 + 1 1 C 1S 0.00000 0.00000 -0.06399 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.15002 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.65205 0.00000 0.00000 + 4 4PX 0.40537 0.00000 0.00000 0.32921 0.00000 + 5 4PY 0.00000 0.40537 0.00000 0.00000 0.32921 + 6 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000 + 7 5PX 0.25994 0.00000 0.00000 0.85045 0.00000 + 8 5PY 0.00000 0.25994 0.00000 0.00000 0.85045 + 9 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.05473 0.00000 0.00000 + 11 6D+1 -0.03221 0.00000 0.00000 0.02964 0.00000 + 12 6D-1 0.00000 -0.03221 0.00000 0.00000 0.02964 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.06399 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.15002 0.00000 0.00000 + 17 3S 0.00000 0.00000 1.65205 0.00000 0.00000 + 18 4PX 0.40537 0.00000 0.00000 -0.32921 0.00000 + 19 4PY 0.00000 0.40537 0.00000 0.00000 -0.32921 + 20 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000 + 21 5PX 0.25994 0.00000 0.00000 -0.85045 0.00000 + 22 5PY 0.00000 0.25994 0.00000 0.00000 -0.85045 + 23 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.05473 0.00000 0.00000 + 25 6D+1 0.03221 0.00000 0.00000 0.02964 0.00000 + 26 6D-1 0.00000 0.03221 0.00000 0.00000 0.02964 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.07177 0.00000 0.00000 + 30 2S 0.00000 0.00000 2.23245 0.00000 0.00000 + 31 3PX 0.01716 0.00000 0.00000 -0.03117 0.00000 + 32 3PY 0.00000 0.01716 0.00000 0.00000 -0.03117 + 33 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.07177 0.00000 0.00000 + 35 2S 0.00000 0.00000 -2.23245 0.00000 0.00000 + 36 3PX 0.01716 0.00000 0.00000 0.03117 0.00000 + 37 3PY 0.00000 0.01716 0.00000 0.00000 0.03117 + 38 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.22301 0.49863 0.53424 0.65990 0.65990 + 1 1 C 1S 0.05007 -0.12275 0.01305 0.00000 0.00000 + 2 2S -0.02137 0.04305 0.49231 0.00000 0.00000 + 3 3S -1.42272 6.42528 -0.22743 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.63345 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.63345 + 6 4PZ -0.18461 -0.09011 -0.35566 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177 + 9 5PZ -0.85222 -4.47920 0.58547 0.00000 0.00000 + 10 6D 0 -0.01789 0.02042 0.07766 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.10987 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.10987 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.05007 0.12275 0.01305 0.00000 0.00000 + 16 2S -0.02137 -0.04305 0.49231 0.00000 0.00000 + 17 3S -1.42272 -6.42528 -0.22743 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.63345 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.63345 + 20 4PZ 0.18461 -0.09011 0.35566 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177 + 23 5PZ 0.85222 -4.47920 -0.58547 0.00000 0.00000 + 24 6D 0 -0.01789 -0.02042 0.07766 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.10987 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.10987 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00387 0.45808 0.43515 0.00000 0.00000 + 30 2S 1.79467 -1.87288 -0.48214 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.01791 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.01791 + 33 3PZ 0.02432 -0.01417 -0.05940 0.00000 0.00000 + 34 4 H 1S -0.00387 -0.45808 0.43515 0.00000 0.00000 + 35 2S 1.79467 1.87288 -0.48214 0.00000 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.01791 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.01791 + 38 3PZ -0.02432 -0.01417 0.05940 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V + Eigenvalues -- 0.81940 0.81940 0.85467 0.96011 1.10823 + 1 1 C 1S 0.00000 0.00000 0.02341 0.00045 -0.00036 + 2 2S 0.00000 0.00000 -0.48941 -0.99905 0.38798 + 3 3S 0.00000 0.00000 -5.84838 2.45615 1.19303 + 4 4PX -0.76070 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.76070 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.37649 -0.36839 -0.25786 + 7 5PX 1.18582 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.18582 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 6.19452 1.58252 2.01829 + 10 6D 0 0.00000 0.00000 -0.15905 0.09957 -0.12745 + 11 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.16679 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.02341 0.00045 -0.00036 + 16 2S 0.00000 0.00000 0.48941 -0.99905 0.38798 + 17 3S 0.00000 0.00000 5.84838 2.45615 1.19303 + 18 4PX 0.76070 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.76070 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.37649 0.36839 0.25786 + 21 5PX -1.18582 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -1.18582 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 6.19452 -1.58252 -2.01829 + 24 6D 0 0.00000 0.00000 0.15905 0.09957 -0.12745 + 25 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.16679 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.51466 -0.08134 -0.91666 + 30 2S 0.00000 0.00000 2.57791 -1.71678 -0.80843 + 31 3PX -0.00072 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00072 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.03256 -0.22828 0.14843 + 34 4 H 1S 0.00000 0.00000 -0.51466 -0.08134 -0.91666 + 35 2S 0.00000 0.00000 -2.57791 -1.71678 -0.80843 + 36 3PX 0.00072 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00072 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.03256 0.22828 -0.14843 + 21 22 23 24 25 + (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V + Eigenvalues -- 1.23064 1.23064 1.25272 1.25272 1.38453 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03134 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.83105 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.06858 + 4 4PX 0.00000 0.19841 0.00000 0.00000 0.00000 + 5 4PY 0.19841 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041 + 7 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000 + 8 5PY -0.14603 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.43389 + 11 6D+1 0.00000 0.39010 0.00000 0.00000 0.00000 + 12 6D-1 0.39010 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.63404 0.00000 + 14 6D-2 0.00000 0.00000 0.63404 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03134 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.83105 + 17 3S 0.00000 0.00000 0.00000 0.00000 -4.06858 + 18 4PX 0.00000 0.19841 0.00000 0.00000 0.00000 + 19 4PY 0.19841 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041 + 21 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000 + 22 5PY -0.14603 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43389 + 25 6D+1 0.00000 -0.39010 0.00000 0.00000 0.00000 + 26 6D-1 -0.39010 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.63404 0.00000 + 28 6D-2 0.00000 0.00000 0.63404 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.56777 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.57644 + 31 3PX 0.00000 0.37769 0.00000 0.00000 0.00000 + 32 3PY 0.37769 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09752 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.56777 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.57644 + 36 3PX 0.00000 0.37769 0.00000 0.00000 0.00000 + 37 3PY 0.37769 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09752 + 26 27 28 29 30 + (SGU)--V (PIG)--V (PIG)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 1.43689 1.64284 1.64284 1.68361 1.68361 + 1 1 C 1S -0.04931 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.79147 0.00000 0.00000 0.00000 0.00000 + 3 3S 16.67356 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.25268 0.00000 0.00000 + 5 4PY 0.00000 0.25268 0.00000 0.00000 0.00000 + 6 4PZ -0.40435 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.59069 0.00000 0.00000 + 8 5PY 0.00000 0.59069 0.00000 0.00000 0.00000 + 9 5PZ -10.44725 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.72472 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 -0.37154 0.00000 0.00000 + 12 6D-1 0.00000 -0.37154 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.81312 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.81312 + 15 2 C 1S 0.04931 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.79147 0.00000 0.00000 0.00000 0.00000 + 17 3S -16.67356 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 -0.25268 0.00000 0.00000 + 19 4PY 0.00000 -0.25268 0.00000 0.00000 0.00000 + 20 4PZ -0.40435 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 -0.59069 0.00000 0.00000 + 22 5PY 0.00000 -0.59069 0.00000 0.00000 0.00000 + 23 5PZ -10.44725 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.72472 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 -0.37154 0.00000 0.00000 + 26 6D-1 0.00000 -0.37154 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 -0.81312 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.81312 + 29 3 H 1S -0.54002 0.00000 0.00000 0.00000 0.00000 + 30 2S -2.42021 0.00000 0.00000 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.62978 0.00000 0.00000 + 32 3PY 0.00000 0.62978 0.00000 0.00000 0.00000 + 33 3PZ 0.52223 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.54002 0.00000 0.00000 0.00000 0.00000 + 35 2S 2.42021 0.00000 0.00000 0.00000 0.00000 + 36 3PX 0.00000 0.00000 -0.62978 0.00000 0.00000 + 37 3PY 0.00000 -0.62978 0.00000 0.00000 0.00000 + 38 3PZ 0.52223 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V + Eigenvalues -- 2.08076 2.08076 2.17325 2.56072 2.69725 + 1 1 C 1S 0.00000 0.00000 0.08178 0.00553 0.00000 + 2 2S 0.00000 0.00000 0.88508 0.03783 0.00000 + 3 3S 0.00000 0.00000 -0.15838 -0.30690 0.00000 + 4 4PX -0.33113 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.33113 0.00000 0.00000 -0.44061 + 6 4PZ 0.00000 0.00000 0.14958 1.18787 0.00000 + 7 5PX -0.06777 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.06777 0.00000 0.00000 -0.16846 + 9 5PZ 0.00000 0.00000 0.35423 0.50972 0.00000 + 10 6D 0 0.00000 0.00000 -0.57570 -0.12663 0.00000 + 11 6D+1 -0.56882 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.56882 0.00000 0.00000 1.44128 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.08178 -0.00553 0.00000 + 16 2S 0.00000 0.00000 0.88508 -0.03783 0.00000 + 17 3S 0.00000 0.00000 -0.15838 0.30690 0.00000 + 18 4PX -0.33113 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.33113 0.00000 0.00000 0.44061 + 20 4PZ 0.00000 0.00000 -0.14958 1.18787 0.00000 + 21 5PX -0.06777 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.06777 0.00000 0.00000 0.16846 + 23 5PZ 0.00000 0.00000 -0.35423 0.50972 0.00000 + 24 6D 0 0.00000 0.00000 -0.57570 0.12663 0.00000 + 25 6D+1 0.56882 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.56882 0.00000 0.00000 1.44128 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.07841 0.50959 0.00000 + 30 2S 0.00000 0.00000 -0.34082 0.43554 0.00000 + 31 3PX 0.74979 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.74979 0.00000 0.00000 0.70357 + 33 3PZ 0.00000 0.00000 -0.61164 0.91821 0.00000 + 34 4 H 1S 0.00000 0.00000 0.07841 -0.50959 0.00000 + 35 2S 0.00000 0.00000 -0.34082 -0.43554 0.00000 + 36 3PX 0.74979 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.74979 0.00000 0.00000 -0.70357 + 38 3PZ 0.00000 0.00000 0.61164 0.91821 0.00000 + 36 37 38 + (PIG)--V (SGG)--V (SGU)--V + Eigenvalues -- 2.69725 3.25225 3.71962 + 1 1 C 1S 0.00000 0.14588 0.08077 + 2 2S 0.00000 0.06509 2.10046 + 3 3S 0.00000 -1.31747 5.55090 + 4 4PX -0.44061 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -1.10070 -0.84263 + 7 5PX -0.16846 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -0.35111 -2.22624 + 10 6D 0 0.00000 -1.30629 2.31530 + 11 6D+1 1.44128 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.14588 -0.08077 + 16 2S 0.00000 0.06509 -2.10046 + 17 3S 0.00000 -1.31747 -5.55090 + 18 4PX 0.44061 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 1.10070 -0.84263 + 21 5PX 0.16846 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.35111 -2.22624 + 24 6D 0 0.00000 -1.30629 -2.31530 + 25 6D+1 1.44128 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 1.51988 1.79243 + 30 2S 0.00000 0.51771 -0.25604 + 31 3PX 0.70357 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 1.13970 1.19986 + 34 4 H 1S 0.00000 1.51988 -1.79243 + 35 2S 0.00000 0.51771 0.25604 + 36 3PX -0.70357 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 -1.13970 1.19986 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03370 + 2 2S -0.05704 0.14286 + 3 3S -0.07357 0.13041 0.14238 + 4 4PX 0.00000 0.00000 0.00000 0.16433 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16433 + 6 4PZ 0.00452 -0.00578 0.04523 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10537 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10537 + 9 5PZ 0.00763 -0.01250 -0.01112 0.00000 0.00000 + 10 6D 0 -0.00123 0.00845 0.00722 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01306 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01306 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.01492 -0.03270 0.00177 0.00000 0.00000 + 16 2S -0.03270 0.05612 0.00067 0.00000 0.00000 + 17 3S 0.00177 0.00067 -0.05319 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16433 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16433 + 20 4PZ -0.04802 0.08889 0.07987 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10537 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10537 + 23 5PZ 0.00203 -0.00117 -0.00955 0.00000 0.00000 + 24 6D 0 -0.00261 0.00480 0.00185 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01306 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01306 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01436 -0.02874 -0.05991 0.00000 0.00000 + 30 2S 0.00902 -0.01676 -0.02352 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00696 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00696 + 33 3PZ -0.00006 -0.00011 -0.00426 0.00000 0.00000 + 34 4 H 1S -0.05089 0.09310 0.12353 0.00000 0.00000 + 35 2S -0.00988 0.02088 0.03310 0.00000 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00696 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00696 + 38 3PZ 0.00756 -0.01136 -0.01305 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.20776 + 7 5PX 0.00000 0.06757 + 8 5PY 0.00000 0.00000 0.06757 + 9 5PZ 0.02690 0.00000 0.00000 0.00795 + 10 6D 0 0.00053 0.00000 0.00000 -0.00024 0.00055 + 11 6D+1 0.00000 -0.00837 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00837 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04802 0.00000 0.00000 -0.00203 -0.00261 + 16 2S -0.08889 0.00000 0.00000 0.00117 0.00480 + 17 3S -0.07987 0.00000 0.00000 0.00955 0.00185 + 18 4PX 0.00000 0.10537 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10537 0.00000 0.00000 + 20 4PZ -0.12771 0.00000 0.00000 -0.04011 0.00292 + 21 5PX 0.00000 0.06757 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06757 0.00000 0.00000 + 23 5PZ -0.04011 0.00000 0.00000 -0.00577 -0.00032 + 24 6D 0 -0.00292 0.00000 0.00000 0.00032 0.00039 + 25 6D+1 0.00000 0.00837 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00837 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.03608 0.00000 0.00000 0.03122 0.00108 + 30 2S 0.01675 0.00000 0.00000 0.01048 -0.00016 + 31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 + 33 3PZ -0.00119 0.00000 0.00000 0.00209 0.00023 + 34 4 H 1S 0.15345 0.00000 0.00000 0.01184 0.00613 + 35 2S 0.05299 0.00000 0.00000 0.00450 0.00140 + 36 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 + 38 3PZ -0.00988 0.00000 0.00000 -0.00026 -0.00070 + 11 12 13 14 15 + 11 6D+1 0.00104 + 12 6D-1 0.00000 0.00104 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03370 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.05704 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.07357 + 18 4PX -0.01306 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01306 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00452 + 21 5PX -0.00837 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00837 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00763 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00123 + 25 6D+1 -0.00104 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00104 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05089 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.00988 + 31 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00756 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01436 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.00902 + 36 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 + 16 17 18 19 20 + 16 2S 0.14286 + 17 3S 0.13041 0.14238 + 18 4PX 0.00000 0.00000 0.16433 + 19 4PY 0.00000 0.00000 0.00000 0.16433 + 20 4PZ 0.00578 -0.04523 0.00000 0.00000 0.20776 + 21 5PX 0.00000 0.00000 0.10537 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10537 0.00000 + 23 5PZ 0.01250 0.01112 0.00000 0.00000 0.02690 + 24 6D 0 0.00845 0.00722 0.00000 0.00000 -0.00053 + 25 6D+1 0.00000 0.00000 0.01306 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01306 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.09310 0.12353 0.00000 0.00000 -0.15345 + 30 2S 0.02088 0.03310 0.00000 0.00000 -0.05299 + 31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 + 33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988 + 34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608 + 35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675 + 36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 + 38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119 + 21 22 23 24 25 + 21 5PX 0.06757 + 22 5PY 0.00000 0.06757 + 23 5PZ 0.00000 0.00000 0.00795 + 24 6D 0 0.00000 0.00000 0.00024 0.00055 + 25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104 + 26 6D-1 0.00000 0.00837 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 -0.01184 0.00613 0.00000 + 30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000 + 31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 + 32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000 + 35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000 + 36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 + 37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00104 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.18001 + 30 2S 0.00000 0.00000 0.00000 0.05442 0.01710 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129 + 35 2S 0.00000 0.00000 0.00000 0.00129 0.00069 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065 + 31 32 33 34 35 + 31 3PX 0.00029 + 32 3PY 0.00000 0.00029 + 33 3PZ 0.00000 0.00000 0.00143 + 34 4 H 1S 0.00000 0.00000 -0.00096 0.18001 + 35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710 + 36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436 + 36 37 38 + 36 3PX 0.00029 + 37 3PY 0.00000 0.00029 + 38 3PZ 0.00000 0.00000 0.00143 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03370 + 2 2S -0.05704 0.14286 + 3 3S -0.07357 0.13041 0.14238 + 4 4PX 0.00000 0.00000 0.00000 0.16433 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16433 + 6 4PZ 0.00452 -0.00578 0.04523 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10537 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10537 + 9 5PZ 0.00763 -0.01250 -0.01112 0.00000 0.00000 + 10 6D 0 -0.00123 0.00845 0.00722 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01306 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01306 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.01492 -0.03270 0.00177 0.00000 0.00000 + 16 2S -0.03270 0.05612 0.00067 0.00000 0.00000 + 17 3S 0.00177 0.00067 -0.05319 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16433 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16433 + 20 4PZ -0.04802 0.08889 0.07987 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10537 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10537 + 23 5PZ 0.00203 -0.00117 -0.00955 0.00000 0.00000 + 24 6D 0 -0.00261 0.00480 0.00185 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01306 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01306 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01436 -0.02874 -0.05991 0.00000 0.00000 + 30 2S 0.00902 -0.01676 -0.02352 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00696 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00696 + 33 3PZ -0.00006 -0.00011 -0.00426 0.00000 0.00000 + 34 4 H 1S -0.05089 0.09310 0.12353 0.00000 0.00000 + 35 2S -0.00988 0.02088 0.03310 0.00000 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00696 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00696 + 38 3PZ 0.00756 -0.01136 -0.01305 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.20776 + 7 5PX 0.00000 0.06757 + 8 5PY 0.00000 0.00000 0.06757 + 9 5PZ 0.02690 0.00000 0.00000 0.00795 + 10 6D 0 0.00053 0.00000 0.00000 -0.00024 0.00055 + 11 6D+1 0.00000 -0.00837 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00837 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04802 0.00000 0.00000 -0.00203 -0.00261 + 16 2S -0.08889 0.00000 0.00000 0.00117 0.00480 + 17 3S -0.07987 0.00000 0.00000 0.00955 0.00185 + 18 4PX 0.00000 0.10537 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10537 0.00000 0.00000 + 20 4PZ -0.12771 0.00000 0.00000 -0.04011 0.00292 + 21 5PX 0.00000 0.06757 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06757 0.00000 0.00000 + 23 5PZ -0.04011 0.00000 0.00000 -0.00577 -0.00032 + 24 6D 0 -0.00292 0.00000 0.00000 0.00032 0.00039 + 25 6D+1 0.00000 0.00837 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00837 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.03608 0.00000 0.00000 0.03122 0.00108 + 30 2S 0.01675 0.00000 0.00000 0.01048 -0.00016 + 31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 + 33 3PZ -0.00119 0.00000 0.00000 0.00209 0.00023 + 34 4 H 1S 0.15345 0.00000 0.00000 0.01184 0.00613 + 35 2S 0.05299 0.00000 0.00000 0.00450 0.00140 + 36 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 + 38 3PZ -0.00988 0.00000 0.00000 -0.00026 -0.00070 + 11 12 13 14 15 + 11 6D+1 0.00104 + 12 6D-1 0.00000 0.00104 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03370 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.05704 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.07357 + 18 4PX -0.01306 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01306 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00452 + 21 5PX -0.00837 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00837 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00763 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00123 + 25 6D+1 -0.00104 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00104 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05089 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.00988 + 31 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00756 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01436 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.00902 + 36 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 + 16 17 18 19 20 + 16 2S 0.14286 + 17 3S 0.13041 0.14238 + 18 4PX 0.00000 0.00000 0.16433 + 19 4PY 0.00000 0.00000 0.00000 0.16433 + 20 4PZ 0.00578 -0.04523 0.00000 0.00000 0.20776 + 21 5PX 0.00000 0.00000 0.10537 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10537 0.00000 + 23 5PZ 0.01250 0.01112 0.00000 0.00000 0.02690 + 24 6D 0 0.00845 0.00722 0.00000 0.00000 -0.00053 + 25 6D+1 0.00000 0.00000 0.01306 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01306 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.09310 0.12353 0.00000 0.00000 -0.15345 + 30 2S 0.02088 0.03310 0.00000 0.00000 -0.05299 + 31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 + 33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988 + 34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608 + 35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675 + 36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 + 38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119 + 21 22 23 24 25 + 21 5PX 0.06757 + 22 5PY 0.00000 0.06757 + 23 5PZ 0.00000 0.00000 0.00795 + 24 6D 0 0.00000 0.00000 0.00024 0.00055 + 25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104 + 26 6D-1 0.00000 0.00837 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 -0.01184 0.00613 0.00000 + 30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000 + 31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 + 32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000 + 35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000 + 36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 + 37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00104 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.18001 + 30 2S 0.00000 0.00000 0.00000 0.05442 0.01710 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129 + 35 2S 0.00000 0.00000 0.00000 0.00129 0.00069 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065 + 31 32 33 34 35 + 31 3PX 0.00029 + 32 3PY 0.00000 0.00029 + 33 3PZ 0.00000 0.00000 0.00143 + 34 4 H 1S 0.00000 0.00000 -0.00096 0.18001 + 35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710 + 36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436 + 36 37 38 + 36 3PX 0.00029 + 37 3PY 0.00000 0.00029 + 38 3PZ 0.00000 0.00000 0.00143 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06740 + 2 2S -0.02352 0.28571 + 3 3S -0.02643 0.20877 0.28475 + 4 4PX 0.00000 0.00000 0.00000 0.32865 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.32865 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11185 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11185 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00255 0.00029 0.00000 0.00000 + 16 2S -0.00255 0.03270 0.00058 0.00000 0.00000 + 17 3S 0.00029 0.00058 -0.07062 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.05789 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.05789 + 20 4PZ -0.00726 0.06476 0.04169 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.06006 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06006 + 23 5PZ 0.00056 -0.00136 -0.01159 0.00000 0.00000 + 24 6D 0 -0.00087 0.00362 0.00049 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00964 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00964 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00001 -0.00064 -0.01021 0.00000 0.00000 + 30 2S 0.00031 -0.00402 -0.01314 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 + 33 3PZ 0.00000 0.00000 -0.00069 0.00000 0.00000 + 34 4 H 1S -0.00583 0.06653 0.11641 0.00000 0.00000 + 35 2S -0.00182 0.02017 0.04944 0.00000 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00332 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00332 + 38 3PZ -0.00168 0.00948 0.00640 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.41552 + 7 5PX 0.00000 0.13514 + 8 5PY 0.00000 0.00000 0.13514 + 9 5PZ 0.02855 0.00000 0.00000 0.01591 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00110 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00726 0.00000 0.00000 0.00056 -0.00087 + 16 2S 0.06476 0.00000 0.00000 -0.00136 0.00362 + 17 3S 0.04169 0.00000 0.00000 -0.01159 0.00049 + 18 4PX 0.00000 0.06006 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.06006 0.00000 0.00000 + 20 4PZ 0.09581 0.00000 0.00000 0.00554 0.00133 + 21 5PX 0.00000 0.09156 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.09156 0.00000 0.00000 + 23 5PZ 0.00554 0.00000 0.00000 -0.00173 0.00007 + 24 6D 0 0.00133 0.00000 0.00000 0.00007 -0.00002 + 25 6D+1 0.00000 0.00406 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00406 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00149 0.00000 0.00000 -0.01433 0.00009 + 30 2S -0.00353 0.00000 0.00000 -0.00897 -0.00003 + 31 3PX 0.00000 0.00045 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00045 0.00000 0.00000 + 33 3PZ 0.00006 0.00000 0.00000 -0.00075 0.00003 + 34 4 H 1S 0.12541 0.00000 0.00000 0.01334 0.00502 + 35 2S 0.02208 0.00000 0.00000 0.00473 0.00021 + 36 3PX 0.00000 0.00267 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00267 0.00000 0.00000 + 38 3PZ 0.00812 0.00000 0.00000 0.00000 0.00020 + 11 12 13 14 15 + 11 6D+1 0.00208 + 12 6D-1 0.00000 0.00208 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06740 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02352 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.02643 + 18 4PX 0.00964 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00964 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00406 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00406 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00092 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00092 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00583 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.00182 + 31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00168 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.00031 + 36 3PX -0.00052 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00052 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.28571 + 17 3S 0.20877 0.28475 + 18 4PX 0.00000 0.00000 0.32865 + 19 4PY 0.00000 0.00000 0.00000 0.32865 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41552 + 21 5PX 0.00000 0.00000 0.11185 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11185 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02855 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.06653 0.11641 0.00000 0.00000 0.12541 + 30 2S 0.02017 0.04944 0.00000 0.00000 0.02208 + 31 3PX 0.00000 0.00000 0.00332 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00332 0.00000 + 33 3PZ 0.00948 0.00640 0.00000 0.00000 0.00812 + 34 4 H 1S -0.00064 -0.01021 0.00000 0.00000 -0.00149 + 35 2S -0.00402 -0.01314 0.00000 0.00000 -0.00353 + 36 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 38 3PZ 0.00000 -0.00069 0.00000 0.00000 0.00006 + 21 22 23 24 25 + 21 5PX 0.13514 + 22 5PY 0.00000 0.13514 + 23 5PZ 0.00000 0.00000 0.01591 + 24 6D 0 0.00000 0.00000 0.00000 0.00110 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00208 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.01334 0.00502 0.00000 + 30 2S 0.00000 0.00000 0.00473 0.00021 0.00000 + 31 3PX 0.00267 0.00000 0.00000 0.00000 -0.00052 + 32 3PY 0.00000 0.00267 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.01433 0.00009 0.00000 + 35 2S 0.00000 0.00000 -0.00897 -0.00003 0.00000 + 36 3PX 0.00045 0.00000 0.00000 0.00000 0.00001 + 37 3PY 0.00000 0.00045 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 -0.00075 0.00003 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00208 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.36002 + 30 2S 0.00000 0.00000 0.00000 0.07454 0.03420 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00052 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 + 35 2S 0.00000 0.00000 0.00000 0.00004 0.00012 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 31 32 33 34 35 + 31 3PX 0.00059 + 32 3PY 0.00000 0.00059 + 33 3PZ 0.00000 0.00000 0.00286 + 34 4 H 1S 0.00000 0.00000 0.00000 0.36002 + 35 2S 0.00000 0.00000 -0.00002 0.07454 0.03420 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00059 + 37 3PY 0.00000 0.00059 + 38 3PZ 0.00000 0.00000 0.00286 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99860 0.99930 0.99930 0.00000 + 2 2S 0.66022 0.33011 0.33011 0.00000 + 3 3S 0.57614 0.28807 0.28807 0.00000 + 4 4PX 0.57145 0.28573 0.28573 0.00000 + 5 4PY 0.57145 0.28573 0.28573 0.00000 + 6 4PZ 0.79659 0.39829 0.39829 0.00000 + 7 5PX 0.40580 0.20290 0.20290 0.00000 + 8 5PY 0.40580 0.20290 0.20290 0.00000 + 9 5PZ 0.02998 0.01499 0.01499 0.00000 + 10 6D 0 0.01123 0.00562 0.00562 0.00000 + 11 6D+1 0.01619 0.00810 0.00810 0.00000 + 12 6D-1 0.01619 0.00810 0.00810 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99860 0.99930 0.99930 0.00000 + 16 2S 0.66022 0.33011 0.33011 0.00000 + 17 3S 0.57614 0.28807 0.28807 0.00000 + 18 4PX 0.57145 0.28573 0.28573 0.00000 + 19 4PY 0.57145 0.28573 0.28573 0.00000 + 20 4PZ 0.79659 0.39829 0.39829 0.00000 + 21 5PX 0.40580 0.20290 0.20290 0.00000 + 22 5PY 0.40580 0.20290 0.20290 0.00000 + 23 5PZ 0.02998 0.01499 0.01499 0.00000 + 24 6D 0 0.01123 0.00562 0.00562 0.00000 + 25 6D+1 0.01619 0.00810 0.00810 0.00000 + 26 6D-1 0.01619 0.00810 0.00810 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.72891 0.36445 0.36445 0.00000 + 30 2S 0.17433 0.08716 0.08716 0.00000 + 31 3PX 0.00656 0.00328 0.00328 0.00000 + 32 3PY 0.00656 0.00328 0.00328 0.00000 + 33 3PZ 0.02400 0.01200 0.01200 0.00000 + 34 4 H 1S 0.72891 0.36445 0.36445 0.00000 + 35 2S 0.17433 0.08716 0.08716 0.00000 + 36 3PX 0.00656 0.00328 0.00328 0.00000 + 37 3PY 0.00656 0.00328 0.00328 0.00000 + 38 3PZ 0.02400 0.01200 0.01200 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.824276 0.842507 -0.056303 0.449165 + 2 C 0.842507 4.824276 0.449165 -0.056303 + 3 H -0.056303 0.449165 0.547330 0.000164 + 4 H 0.449165 -0.056303 0.000164 0.547330 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.059645 0.000000 + 2 C -0.059645 0.000000 + 3 H 0.059645 0.000000 + 4 H 0.059645 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 60.3472 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.6396 YY= -13.6396 ZZ= -6.6544 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.3284 YY= -2.3284 ZZ= 4.6569 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.3585 YYYY= -15.3585 ZZZZ= -36.2606 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.1195 XXZZ= -11.9063 YYZZ= -11.9063 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.483590601728D+01 E-N=-2.284843974143D+02 KE= 7.670254278550D+01 + Symmetry AG KE= 3.799680515423D+01 + Symmetry B1G KE= 1.121022080758D-34 + Symmetry B2G KE= 2.208642424922D-32 + Symmetry B3G KE= 1.692261646050D-32 + Symmetry AU KE= 3.630770198412D-34 + Symmetry B1U KE= 3.450460177578D+01 + Symmetry B2U KE= 2.100567927746D+00 + Symmetry B3U KE= 2.100567927746D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -11.246796 16.001594 + 2 (SGU)--O -11.243017 16.046568 + 3 (SGG)--O -1.028685 1.803522 + 4 (SGU)--O -0.762780 1.205733 + 5 (SGG)--O -0.675286 1.193286 + 6 (PIU)--O -0.407169 1.050284 + 7 (PIU)--O -0.407169 1.050284 + 8 (SGU)--V 0.192240 0.578744 + 9 (PIG)--V 0.201079 0.962356 + 10 (PIG)--V 0.201079 0.962356 + 11 (SGG)--V 0.223007 0.566288 + 12 (SGU)--V 0.498629 1.559344 + 13 (SGG)--V 0.534237 1.383898 + 14 (PIU)--V 0.659896 1.688544 + 15 (PIU)--V 0.659896 1.688544 + 16 (PIG)--V 0.819395 2.294621 + 17 (PIG)--V 0.819395 2.294621 + 18 (SGU)--V 0.854669 1.607647 + 19 (SGG)--V 0.960110 2.038618 + 20 (SGG)--V 1.108233 1.720984 + 21 (PIU)--V 1.230640 1.846321 + 22 (PIU)--V 1.230640 1.846321 + 23 (DLTG)--V 1.252720 1.772843 + 24 (DLTG)--V 1.252720 1.772843 + 25 (SGU)--V 1.384528 3.197549 + 26 (SGU)--V 1.436887 2.070065 + 27 (PIG)--V 1.642837 2.182223 + 28 (PIG)--V 1.642837 2.182223 + 29 (DLTU)--V 1.683614 2.175247 + 30 (DLTU)--V 1.683614 2.175247 + 31 (PIU)--V 2.080755 2.714650 + 32 (PIU)--V 2.080755 2.714650 + 33 (SGG)--V 2.173247 2.944104 + 34 (SGU)--V 2.560718 4.590845 + 35 (PIG)--V 2.697246 3.434885 + 36 (PIG)--V 2.697246 3.434885 + 37 (SGG)--V 3.252253 5.367682 + 38 (SGU)--V 3.719625 5.529985 + Total kinetic energy from orbitals= 7.670254278550D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086\X,2,1. + ,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1,1.06216 + 907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76.825923 + 4\MP2=-77.080625\MP3=-77.0930713\PUHF=-76.8259234\PMP2-0=-77.080625\MP + 4SDQ=-77.0969333\CCSD=-77.0977796\CCSD(T)=-77.1087076\RMSD=7.654e-09\P + G=D*H [C*(H1C1.C1H1)]\\@ + + + STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: + NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW + TO HANDLE. + Job cpu time: 0 days 0 hours 0 minutes 30.8 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:39:37 2019. diff --git a/Ref/Molecules/g09/C2H4.out b/Ref/Molecules/g09/C2H4.out new file mode 100644 index 0000000..b6b87a5 --- /dev/null +++ b/Ref/Molecules/g09/C2H4.out @@ -0,0 +1,2209 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39789.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39790. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:39:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.000000000000 1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.000000000000 1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.000000000000 1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 7 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 12 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 6.59D-03 NBF= 11 2 4 7 2 11 7 4 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 2 11 7 4 + Leave Link 302 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2172761135729 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) + (B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG) + (B1G) (B3U) (B1U) (B3G) (AU) (AG) (B2U) (B3G) + (B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B1U) (B2G) + (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1575106. + IVT= 27074 IEndB= 27074 NGot= 33554432 MDV= 33335063 + LenX= 33335063 LenY= 33332122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -77.9109958847849 + DIIS: error= 7.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9109958847849 IErMin= 1 ErrMin= 7.23D-02 + ErrMax= 7.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 + IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.488 Goal= None Shift= 0.000 + GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.51D-03 MaxDP=1.06D-01 OVMax= 1.43D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -78.0229985054178 Delta-E= -0.112002620633 Rises=F Damp=F + DIIS: error= 2.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -78.0229985054178 IErMin= 2 ErrMin= 2.14D-02 + ErrMax= 2.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.23D-01 + IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01 + Coeff-Com: 0.235D+00 0.765D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.185D+00 0.815D+00 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=2.23D-03 MaxDP=2.42D-02 DE=-1.12D-01 OVMax= 4.00D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -78.0396633241579 Delta-E= -0.016664818740 Rises=F Damp=F + DIIS: error= 4.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0396633241579 IErMin= 3 ErrMin= 4.34D-03 + ErrMax= 4.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 1.66D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.34D-02 + Coeff-Com: -0.303D-01 0.523D-01 0.978D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.289D-01 0.500D-01 0.979D+00 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.99D-04 MaxDP=4.49D-03 DE=-1.67D-02 OVMax= 7.99D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -78.0400669267768 Delta-E= -0.000403602619 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0400669267768 IErMin= 4 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 3.27D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: 0.406D-02-0.219D-01-0.206D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.404D-02-0.218D-01-0.205D+00 0.122D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=5.93D-05 MaxDP=4.52D-04 DE=-4.04D-04 OVMax= 1.27D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -78.0400752824941 Delta-E= -0.000008355717 Rises=F Damp=F + DIIS: error= 7.83D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0400752824941 IErMin= 5 ErrMin= 7.83D-05 + ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01 + Coeff: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=9.44D-05 DE=-8.36D-06 OVMax= 2.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -78.0400754897830 Delta-E= -0.000000207289 Rises=F Damp=F + DIIS: error= 8.87D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0400754897830 IErMin= 6 ErrMin= 8.87D-06 + ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 8.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01 + Coeff: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.63D-05 DE=-2.07D-07 OVMax= 3.04D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -78.0400754938467 Delta-E= -0.000000004064 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -78.0400754938467 IErMin= 7 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00 + Coeff: 0.132D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=2.25D-06 DE=-4.06D-09 OVMax= 3.52D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -78.0400754938932 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -78.0400754938932 IErMin= 8 ErrMin= 1.03D-07 + ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01 + Coeff-Com: -0.291D+00 0.123D+01 + Coeff: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01 + Coeff: -0.291D+00 0.123D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.93D-08 MaxDP=1.46D-07 DE=-4.65D-11 OVMax= 3.09D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -78.0400754938935 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.71D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -78.0400754938935 IErMin= 9 ErrMin= 1.71D-08 + ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-15 BMatP= 1.69D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01 + Coeff-Com: 0.432D-01-0.297D+00 0.126D+01 + Coeff: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01 + Coeff: 0.432D-01-0.297D+00 0.126D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.64D-09 MaxDP=2.04D-08 DE=-2.84D-13 OVMax= 5.14D-08 + + SCF Done: E(ROHF) = -78.0400754939 A.U. after 9 cycles + NFock= 9 Conv=0.26D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.789489351860D+01 PE=-2.480036012254D+02 EE= 5.866302775198D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.18D-05 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.18D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 46 NOA= 6 NOB= 6 NVA= 40 NVB= 40 + Singles contribution to E2= -0.4628544769D-16 + Leave Link 801 at Mon Mar 25 23:39:39 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 33331385 + LASXX= 34699 LTotXX= 34699 LenRXX= 72940 + LTotAB= 38241 MaxLAS= 139104 LenRXY= 0 + NonZer= 107639 LenScr= 720896 LnRSAI= 139104 + LnScr1= 720896 LExtra= 0 Total= 1653836 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 33331385 + LASXX= 34699 LTotXX= 34699 LenRXX= 63505 + LTotAB= 28806 MaxLAS= 139104 LenRXY= 0 + NonZer= 98204 LenScr= 720896 LnRSAI= 139104 + LnScr1= 720896 LExtra= 0 Total= 1644401 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1118214852D-01 E2= -0.3012780084D-01 + alpha-beta T2 = 0.7882809416D-01 E2= -0.2143151156D+00 + beta-beta T2 = 0.1118214852D-01 E2= -0.3012780084D-01 + ANorm= 0.1049377144D+01 + E2 = -0.2745707173D+00 EUMP2 = -0.78314646211181D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78040075494D+02 E(PMP2)= -0.78314646211D+02 + Leave Link 804 at Mon Mar 25 23:39:39 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1518054. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.31298590D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0323114D-02 conv= 1.00D-05. + RLE energy= -0.2687340931 + E3= -0.25335201D-01 EROMP3= -0.78339981412D+02 + E4(SDQ)= -0.38736908D-02 ROMP4(SDQ)= -0.78343855103D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26860733 E(Corr)= -78.308682822 + NORM(A)= 0.10468937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.7576937D-01 conv= 1.00D-05. + RLE energy= -0.2743272863 + DE(Corr)= -0.29344208 E(CORR)= -78.333517578 Delta=-2.48D-02 + NORM(A)= 0.10489461D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.1610643D-01 conv= 1.00D-05. + RLE energy= -0.2855514901 + DE(Corr)= -0.29520065 E(CORR)= -78.335276148 Delta=-1.76D-03 + NORM(A)= 0.10540831D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.0713976D-01 conv= 1.00D-05. + RLE energy= -0.3013607458 + DE(Corr)= -0.29848215 E(CORR)= -78.338557643 Delta=-3.28D-03 + NORM(A)= 0.10634677D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.6714478D-02 conv= 1.00D-05. + RLE energy= -0.3040025994 + DE(Corr)= -0.30368031 E(CORR)= -78.343755799 Delta=-5.20D-03 + NORM(A)= 0.10653995D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.7812359D-03 conv= 1.00D-05. + RLE energy= -0.3047762519 + DE(Corr)= -0.30452417 E(CORR)= -78.344599664 Delta=-8.44D-04 + NORM(A)= 0.10659508D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.3312488D-04 conv= 1.00D-05. + RLE energy= -0.3047735234 + DE(Corr)= -0.30477464 E(CORR)= -78.344850130 Delta=-2.50D-04 + NORM(A)= 0.10659529D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.6104039D-04 conv= 1.00D-05. + RLE energy= -0.3047746828 + DE(Corr)= -0.30477508 E(CORR)= -78.344850569 Delta=-4.39D-07 + NORM(A)= 0.10659524D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.9464156D-05 conv= 1.00D-05. + RLE energy= -0.3047743962 + DE(Corr)= -0.30477435 E(CORR)= -78.344849840 Delta= 7.29D-07 + NORM(A)= 0.10659525D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.2768423D-05 conv= 1.00D-05. + RLE energy= -0.3047745039 + DE(Corr)= -0.30477451 E(CORR)= -78.344850007 Delta=-1.67D-07 + NORM(A)= 0.10659525D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.0996184D-06 conv= 1.00D-05. + RLE energy= -0.3047745251 + DE(Corr)= -0.30477451 E(CORR)= -78.344850006 Delta= 7.71D-10 + NORM(A)= 0.10659525D+01 + CI/CC converged in 11 iterations to DelEn= 7.71D-10 Conv= 1.00D-07 ErrA1= 3.10D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.135564D+00 + Largest amplitude= 1.36D-01 + Time for triples= 74.32 seconds. + T4(CCSD)= -0.99976575D-02 + T5(CCSD)= 0.26534535D-03 + CCSD(T)= -0.78354582318D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:43:04 2019, MaxMem= 33554432 cpu: 80.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) + (B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG) + (B1G) (B1U) (B3G) (B3U) (AU) (AG) (B3G) (B2U) + (B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B2G) (B1U) + (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734 + Alpha occ. eigenvalues -- -0.58583 -0.50040 -0.37564 + Alpha virt. eigenvalues -- 0.16934 0.20383 0.23237 0.23757 0.30370 + Alpha virt. eigenvalues -- 0.46555 0.57919 0.60897 0.68767 0.70932 + Alpha virt. eigenvalues -- 0.78268 0.80830 0.85957 0.93352 0.97580 + Alpha virt. eigenvalues -- 1.00886 1.13113 1.23721 1.23949 1.26450 + Alpha virt. eigenvalues -- 1.29455 1.59693 1.74299 1.75686 1.81538 + Alpha virt. eigenvalues -- 1.85126 1.86359 1.90777 1.96530 1.98325 + Alpha virt. eigenvalues -- 2.23349 2.25673 2.36486 2.43919 2.51320 + Alpha virt. eigenvalues -- 2.64950 2.69888 2.81829 3.11545 3.40289 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O + Eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734 + 1 1 C 1S 0.70497 0.70536 -0.15332 -0.11545 0.00000 + 2 2S 0.01232 0.01300 0.29691 0.23430 0.00000 + 3 3S -0.00407 -0.00649 0.19240 0.15660 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.31199 + 6 4PZ 0.00025 0.00012 -0.11905 0.16195 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11626 + 9 5PZ -0.00045 0.00106 -0.02534 0.07441 0.00000 + 10 6D 0 0.00028 0.00041 0.01927 -0.00988 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00040 + 13 6D+2 -0.00019 -0.00072 0.00226 -0.00613 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.70497 -0.70536 -0.15332 0.11545 0.00000 + 16 2S 0.01232 -0.01300 0.29691 -0.23430 0.00000 + 17 3S -0.00407 0.00649 0.19240 -0.15660 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.31199 + 20 4PZ -0.00025 0.00012 0.11905 0.16195 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11626 + 23 5PZ 0.00045 0.00106 0.02534 0.07441 0.00000 + 24 6D 0 0.00028 -0.00041 0.01927 0.00988 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00040 + 27 6D+2 -0.00019 0.00072 0.00226 0.00613 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00017 -0.00039 0.11127 0.19756 0.20997 + 30 2S 0.00104 0.00070 0.00746 0.03561 0.06179 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00028 0.00046 -0.01457 -0.02077 -0.01097 + 33 3PZ 0.00005 0.00028 -0.01108 -0.00921 -0.01086 + 34 4 H 1S -0.00017 -0.00039 0.11127 0.19756 -0.20997 + 35 2S 0.00104 0.00070 0.00746 0.03561 -0.06179 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.00028 -0.00046 0.01457 0.02077 -0.01097 + 38 3PZ 0.00005 0.00028 -0.01108 -0.00921 0.01086 + 39 5 H 1S -0.00017 0.00039 0.11127 -0.19756 0.20997 + 40 2S 0.00104 -0.00070 0.00746 -0.03561 0.06179 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00028 -0.00046 -0.01457 0.02077 -0.01097 + 43 3PZ -0.00005 0.00028 0.01108 -0.00921 0.01086 + 44 6 H 1S -0.00017 0.00039 0.11127 -0.19756 -0.20997 + 45 2S 0.00104 -0.00070 0.00746 -0.03561 -0.06179 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY -0.00028 0.00046 0.01457 -0.02077 -0.01097 + 48 3PZ -0.00005 0.00028 0.01108 -0.00921 -0.01086 + 6 7 8 9 10 + (AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V + Eigenvalues -- -0.58583 -0.50040 -0.37564 0.16934 0.20383 + 1 1 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059 + 2 2S -0.02747 0.00000 0.00000 0.00000 0.05142 + 3 3S 0.01199 0.00000 0.00000 0.00000 1.40085 + 4 4PX 0.00000 0.00000 0.38262 0.34224 0.00000 + 5 4PY 0.00000 0.29551 0.00000 0.00000 0.00000 + 6 4PZ 0.40442 0.00000 0.00000 0.00000 0.13632 + 7 5PX 0.00000 0.00000 0.29199 0.75733 0.00000 + 8 5PY 0.00000 0.12004 0.00000 0.00000 0.00000 + 9 5PZ 0.14439 0.00000 0.00000 0.00000 0.53647 + 10 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527 + 11 6D+1 0.00000 0.00000 -0.03244 0.02519 0.00000 + 12 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000 + 13 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059 + 16 2S -0.02747 0.00000 0.00000 0.00000 0.05142 + 17 3S 0.01199 0.00000 0.00000 0.00000 1.40085 + 18 4PX 0.00000 0.00000 0.38262 -0.34224 0.00000 + 19 4PY 0.00000 -0.29551 0.00000 0.00000 0.00000 + 20 4PZ -0.40442 0.00000 0.00000 0.00000 -0.13632 + 21 5PX 0.00000 0.00000 0.29199 -0.75733 0.00000 + 22 5PY 0.00000 -0.12004 0.00000 0.00000 0.00000 + 23 5PZ -0.14439 0.00000 0.00000 0.00000 -0.53647 + 24 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527 + 25 6D+1 0.00000 0.00000 0.03244 0.02519 0.00000 + 26 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000 + 27 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.16769 0.25369 0.00000 0.00000 -0.00940 + 30 2S 0.06381 0.13064 0.00000 0.00000 -0.93741 + 31 3PX 0.00000 0.00000 0.01318 0.01797 0.00000 + 32 3PY -0.01339 -0.00668 0.00000 0.00000 0.01003 + 33 3PZ 0.00265 -0.01174 0.00000 0.00000 0.00977 + 34 4 H 1S 0.16769 -0.25369 0.00000 0.00000 -0.00940 + 35 2S 0.06381 -0.13064 0.00000 0.00000 -0.93741 + 36 3PX 0.00000 0.00000 0.01318 0.01797 0.00000 + 37 3PY 0.01339 -0.00668 0.00000 0.00000 -0.01003 + 38 3PZ 0.00265 0.01174 0.00000 0.00000 0.00977 + 39 5 H 1S 0.16769 -0.25369 0.00000 0.00000 -0.00940 + 40 2S 0.06381 -0.13064 0.00000 0.00000 -0.93741 + 41 3PX 0.00000 0.00000 0.01318 -0.01797 0.00000 + 42 3PY -0.01339 0.00668 0.00000 0.00000 0.01003 + 43 3PZ -0.00265 -0.01174 0.00000 0.00000 -0.00977 + 44 6 H 1S 0.16769 0.25369 0.00000 0.00000 -0.00940 + 45 2S 0.06381 0.13064 0.00000 0.00000 -0.93741 + 46 3PX 0.00000 0.00000 0.01318 -0.01797 0.00000 + 47 3PY 0.01339 0.00668 0.00000 0.00000 -0.01003 + 48 3PZ -0.00265 0.01174 0.00000 0.00000 -0.00977 + 11 12 13 14 15 + (B2U)--V (B1U)--V (B3G)--V (B1U)--V (AG)--V + Eigenvalues -- 0.23237 0.23757 0.30370 0.46555 0.57919 + 1 1 C 1S 0.00000 -0.08718 0.00000 -0.06230 0.00499 + 2 2S 0.00000 0.08090 0.00000 -0.01589 0.17459 + 3 3S 0.00000 1.55630 0.00000 3.71721 0.42671 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.22424 0.00000 -0.19602 0.00000 0.00000 + 6 4PZ 0.00000 0.08131 0.00000 -0.14179 -0.42317 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.77415 0.00000 -1.65052 0.00000 0.00000 + 9 5PZ 0.00000 0.34389 0.00000 -3.41707 1.04445 + 10 6D 0 0.00000 0.00042 0.00000 0.04430 0.04983 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00114 0.00000 -0.03443 0.00000 0.00000 + 13 6D+2 0.00000 -0.02552 0.00000 -0.03626 0.02949 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.08718 0.00000 0.06230 0.00499 + 16 2S 0.00000 -0.08090 0.00000 0.01589 0.17459 + 17 3S 0.00000 -1.55630 0.00000 -3.71721 0.42671 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.22424 0.00000 0.19602 0.00000 0.00000 + 20 4PZ 0.00000 0.08131 0.00000 -0.14179 0.42317 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY -0.77415 0.00000 1.65052 0.00000 0.00000 + 23 5PZ 0.00000 0.34389 0.00000 -3.41707 -1.04445 + 24 6D 0 0.00000 -0.00042 0.00000 -0.04430 0.04983 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.00114 0.00000 -0.03443 0.00000 0.00000 + 27 6D+2 0.00000 0.02552 0.00000 0.03626 0.02949 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.02892 -0.01703 -0.02104 0.11119 -0.23084 + 30 2S 1.18235 -1.08338 1.67898 0.72305 -0.05930 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.01169 0.01828 -0.01567 0.01805 -0.00378 + 33 3PZ -0.00735 0.00534 -0.01762 0.00428 0.03409 + 34 4 H 1S -0.02892 -0.01703 0.02104 0.11119 -0.23084 + 35 2S -1.18235 -1.08338 -1.67898 0.72305 -0.05930 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.01169 -0.01828 -0.01567 -0.01805 0.00378 + 38 3PZ 0.00735 0.00534 0.01762 0.00428 0.03409 + 39 5 H 1S 0.02892 0.01703 0.02104 -0.11119 -0.23084 + 40 2S 1.18235 1.08338 -1.67898 -0.72305 -0.05930 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY -0.01169 -0.01828 0.01567 -0.01805 -0.00378 + 43 3PZ 0.00735 0.00534 -0.01762 0.00428 -0.03409 + 44 6 H 1S -0.02892 0.01703 -0.02104 -0.11119 -0.23084 + 45 2S -1.18235 1.08338 1.67898 -0.72305 -0.05930 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY -0.01169 0.01828 0.01567 0.01805 0.00378 + 48 3PZ -0.00735 0.00534 0.01762 0.00428 -0.03409 + 16 17 18 19 20 + (B2U)--V (B3U)--V (AG)--V (B1U)--V (B2G)--V + Eigenvalues -- 0.60897 0.68767 0.70932 0.78268 0.80830 + 1 1 C 1S 0.00000 0.00000 -0.04344 -0.09223 0.00000 + 2 2S 0.00000 0.00000 -0.31162 0.21944 0.00000 + 3 3S 0.00000 0.00000 0.50856 0.58208 0.00000 + 4 4PX 0.00000 0.67076 0.00000 0.00000 -0.76590 + 5 4PY 0.05603 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.26072 -0.14386 0.00000 + 7 5PX 0.00000 -0.61481 0.00000 0.00000 1.13216 + 8 5PY -0.39519 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.05148 -0.37810 0.00000 + 10 6D 0 0.00000 0.00000 -0.02934 -0.09892 0.00000 + 11 6D+1 0.00000 -0.11449 0.00000 0.00000 -0.09237 + 12 6D-1 0.14761 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.20853 0.18396 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.04344 0.09223 0.00000 + 16 2S 0.00000 0.00000 -0.31162 -0.21944 0.00000 + 17 3S 0.00000 0.00000 0.50856 -0.58208 0.00000 + 18 4PX 0.00000 0.67076 0.00000 0.00000 0.76590 + 19 4PY 0.05603 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.26072 -0.14386 0.00000 + 21 5PX 0.00000 -0.61481 0.00000 0.00000 -1.13216 + 22 5PY -0.39519 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.05148 -0.37810 0.00000 + 24 6D 0 0.00000 0.00000 -0.02934 0.09892 0.00000 + 25 6D+1 0.00000 0.11449 0.00000 0.00000 -0.09237 + 26 6D-1 -0.14761 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.20853 -0.18396 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.51791 0.00000 -0.48878 -0.53751 0.00000 + 30 2S -0.23084 0.00000 0.14432 0.45999 0.00000 + 31 3PX 0.00000 0.02009 0.00000 0.00000 -0.03284 + 32 3PY 0.01453 0.00000 -0.08723 -0.09544 0.00000 + 33 3PZ 0.06838 0.00000 -0.02551 -0.06147 0.00000 + 34 4 H 1S -0.51791 0.00000 -0.48878 -0.53751 0.00000 + 35 2S 0.23084 0.00000 0.14432 0.45999 0.00000 + 36 3PX 0.00000 0.02009 0.00000 0.00000 -0.03284 + 37 3PY 0.01453 0.00000 0.08723 0.09544 0.00000 + 38 3PZ -0.06838 0.00000 -0.02551 -0.06147 0.00000 + 39 5 H 1S 0.51791 0.00000 -0.48878 0.53751 0.00000 + 40 2S -0.23084 0.00000 0.14432 -0.45999 0.00000 + 41 3PX 0.00000 0.02009 0.00000 0.00000 0.03284 + 42 3PY 0.01453 0.00000 -0.08723 0.09544 0.00000 + 43 3PZ -0.06838 0.00000 0.02551 -0.06147 0.00000 + 44 6 H 1S -0.51791 0.00000 -0.48878 0.53751 0.00000 + 45 2S 0.23084 0.00000 0.14432 -0.45999 0.00000 + 46 3PX 0.00000 0.02009 0.00000 0.00000 0.03284 + 47 3PY 0.01453 0.00000 0.08723 -0.09544 0.00000 + 48 3PZ 0.06838 0.00000 0.02551 -0.06147 0.00000 + 21 22 23 24 25 + (B2U)--V (B3G)--V (B1U)--V (AG)--V (B1G)--V + Eigenvalues -- 0.85957 0.93352 0.97580 1.00886 1.13113 + 1 1 C 1S 0.00000 0.00000 -0.02460 0.00159 0.00000 + 2 2S 0.00000 0.00000 -0.26694 -1.12417 0.00000 + 3 3S 0.00000 0.00000 -0.46390 2.27505 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.59402 -0.69020 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.66150 -0.22716 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 1.36767 2.06582 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 2.03316 0.66185 0.00000 + 10 6D 0 0.00000 0.00000 -0.28309 -0.12635 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.23611 0.12656 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.10174 -0.06891 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.48157 + 15 2 C 1S 0.00000 0.00000 0.02460 0.00159 0.00000 + 16 2S 0.00000 0.00000 0.26694 -1.12417 0.00000 + 17 3S 0.00000 0.00000 0.46390 2.27505 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.59402 0.69020 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.66150 0.22716 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 1.36767 -2.06582 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 2.03316 -0.66185 0.00000 + 24 6D 0 0.00000 0.00000 0.28309 -0.12635 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.23611 0.12656 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.10174 -0.06891 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.48157 + 29 3 H 1S 0.01401 0.12955 0.05710 0.03383 0.00000 + 30 2S -1.08994 -1.25537 -0.91230 -0.82679 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.19756 + 32 3PY 0.14102 0.12137 0.13411 0.14875 0.00000 + 33 3PZ 0.07033 0.13806 -0.00202 0.05419 0.00000 + 34 4 H 1S -0.01401 -0.12955 0.05710 0.03383 0.00000 + 35 2S 1.08994 1.25537 -0.91230 -0.82679 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.19756 + 37 3PY 0.14102 0.12137 -0.13411 -0.14875 0.00000 + 38 3PZ -0.07033 -0.13806 -0.00202 0.05419 0.00000 + 39 5 H 1S 0.01401 -0.12955 -0.05710 0.03383 0.00000 + 40 2S -1.08994 1.25537 0.91230 -0.82679 0.00000 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.19756 + 42 3PY 0.14102 -0.12137 -0.13411 0.14875 0.00000 + 43 3PZ -0.07033 0.13806 -0.00202 -0.05419 0.00000 + 44 6 H 1S -0.01401 0.12955 -0.05710 0.03383 0.00000 + 45 2S 1.08994 -1.25537 0.91230 -0.82679 0.00000 + 46 3PX 0.00000 0.00000 0.00000 0.00000 -0.19756 + 47 3PY 0.14102 -0.12137 0.13411 -0.14875 0.00000 + 48 3PZ 0.07033 -0.13806 -0.00202 -0.05419 0.00000 + 26 27 28 29 30 + (B1U)--V (B3G)--V (B3U)--V (AU)--V (AG)--V + Eigenvalues -- 1.23721 1.23949 1.26450 1.29455 1.59693 + 1 1 C 1S -0.03901 0.00000 0.00000 0.00000 -0.03274 + 2 2S -1.35336 0.00000 0.00000 0.00000 -0.23509 + 3 3S 6.20337 0.00000 0.00000 0.00000 0.98090 + 4 4PX 0.00000 0.00000 0.20756 0.00000 0.00000 + 5 4PY 0.00000 -0.17179 0.00000 0.00000 0.00000 + 6 4PZ 0.08836 0.00000 0.00000 0.00000 -0.00477 + 7 5PX 0.00000 0.00000 -0.14191 0.00000 0.00000 + 8 5PY 0.00000 2.99299 0.00000 0.00000 0.00000 + 9 5PZ -2.23989 0.00000 0.00000 0.00000 0.61499 + 10 6D 0 0.25711 0.00000 0.00000 0.00000 -0.01177 + 11 6D+1 0.00000 0.00000 0.48140 0.00000 0.00000 + 12 6D-1 0.00000 -0.25253 0.00000 0.00000 0.00000 + 13 6D+2 0.08836 0.00000 0.00000 0.00000 -0.63197 + 14 6D-2 0.00000 0.00000 0.00000 0.39201 0.00000 + 15 2 C 1S 0.03901 0.00000 0.00000 0.00000 -0.03274 + 16 2S 1.35336 0.00000 0.00000 0.00000 -0.23509 + 17 3S -6.20337 0.00000 0.00000 0.00000 0.98090 + 18 4PX 0.00000 0.00000 0.20756 0.00000 0.00000 + 19 4PY 0.00000 0.17179 0.00000 0.00000 0.00000 + 20 4PZ 0.08836 0.00000 0.00000 0.00000 0.00477 + 21 5PX 0.00000 0.00000 -0.14191 0.00000 0.00000 + 22 5PY 0.00000 -2.99299 0.00000 0.00000 0.00000 + 23 5PZ -2.23989 0.00000 0.00000 0.00000 -0.61499 + 24 6D 0 -0.25711 0.00000 0.00000 0.00000 -0.01177 + 25 6D+1 0.00000 0.00000 -0.48140 0.00000 0.00000 + 26 6D-1 0.00000 -0.25253 0.00000 0.00000 0.00000 + 27 6D+2 -0.08836 0.00000 0.00000 0.00000 -0.63197 + 28 6D-2 0.00000 0.00000 0.00000 -0.39201 0.00000 + 29 3 H 1S -0.24787 -0.65362 0.00000 0.00000 -0.53155 + 30 2S -0.24094 -0.90400 0.00000 0.00000 -0.16445 + 31 3PX 0.00000 0.00000 0.19597 0.31103 0.00000 + 32 3PY 0.08934 0.03093 0.00000 0.00000 -0.00282 + 33 3PZ 0.08586 -0.14176 0.00000 0.00000 -0.17009 + 34 4 H 1S -0.24787 0.65362 0.00000 0.00000 -0.53155 + 35 2S -0.24094 0.90400 0.00000 0.00000 -0.16445 + 36 3PX 0.00000 0.00000 0.19597 -0.31103 0.00000 + 37 3PY -0.08934 0.03093 0.00000 0.00000 0.00282 + 38 3PZ 0.08586 0.14176 0.00000 0.00000 -0.17009 + 39 5 H 1S 0.24787 0.65362 0.00000 0.00000 -0.53155 + 40 2S 0.24094 0.90400 0.00000 0.00000 -0.16445 + 41 3PX 0.00000 0.00000 0.19597 -0.31103 0.00000 + 42 3PY -0.08934 -0.03093 0.00000 0.00000 -0.00282 + 43 3PZ 0.08586 -0.14176 0.00000 0.00000 0.17009 + 44 6 H 1S 0.24787 -0.65362 0.00000 0.00000 -0.53155 + 45 2S 0.24094 -0.90400 0.00000 0.00000 -0.16445 + 46 3PX 0.00000 0.00000 0.19597 0.31103 0.00000 + 47 3PY 0.08934 -0.03093 0.00000 0.00000 0.00282 + 48 3PZ 0.08586 0.14176 0.00000 0.00000 0.17009 + 31 32 33 34 35 + (B3G)--V (B2U)--V (B2G)--V (AG)--V (B1U)--V + Eigenvalues -- 1.74299 1.75686 1.81538 1.85126 1.86359 + 1 1 C 1S 0.00000 0.00000 0.00000 0.04525 0.00885 + 2 2S 0.00000 0.00000 0.00000 0.70719 -0.48564 + 3 3S 0.00000 0.00000 0.00000 -0.27200 -0.75520 + 4 4PX 0.00000 0.00000 0.23860 0.00000 0.00000 + 5 4PY -0.07486 -0.02809 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.23485 0.34287 + 7 5PX 0.00000 0.00000 0.63919 0.00000 0.00000 + 8 5PY 2.12244 0.59387 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.69528 1.23748 + 10 6D 0 0.00000 0.00000 0.00000 -0.50608 -0.09215 + 11 6D+1 0.00000 0.00000 -0.39208 0.00000 0.00000 + 12 6D-1 0.04642 0.34002 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.22807 -0.32834 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.04525 -0.00885 + 16 2S 0.00000 0.00000 0.00000 0.70719 0.48564 + 17 3S 0.00000 0.00000 0.00000 -0.27200 0.75520 + 18 4PX 0.00000 0.00000 -0.23860 0.00000 0.00000 + 19 4PY 0.07486 -0.02809 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.23485 0.34287 + 21 5PX 0.00000 0.00000 -0.63919 0.00000 0.00000 + 22 5PY -2.12244 0.59387 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 -0.69528 1.23748 + 24 6D 0 0.00000 0.00000 0.00000 -0.50608 0.09215 + 25 6D+1 0.00000 0.00000 -0.39208 0.00000 0.00000 + 26 6D-1 0.04642 -0.34002 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.22807 0.32834 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.53226 -0.40132 0.00000 -0.01485 -0.27384 + 30 2S -0.64439 -0.13928 0.00000 -0.00457 -0.20916 + 31 3PX 0.00000 0.00000 -0.48604 0.00000 0.00000 + 32 3PY -0.35764 -0.35616 0.00000 0.17654 0.07113 + 33 3PZ 0.33844 0.21296 0.00000 -0.28602 -0.43698 + 34 4 H 1S 0.53226 0.40132 0.00000 -0.01485 -0.27384 + 35 2S 0.64439 0.13928 0.00000 -0.00457 -0.20916 + 36 3PX 0.00000 0.00000 -0.48604 0.00000 0.00000 + 37 3PY -0.35764 -0.35616 0.00000 -0.17654 -0.07113 + 38 3PZ -0.33844 -0.21296 0.00000 -0.28602 -0.43698 + 39 5 H 1S 0.53226 -0.40132 0.00000 -0.01485 0.27384 + 40 2S 0.64439 -0.13928 0.00000 -0.00457 0.20916 + 41 3PX 0.00000 0.00000 0.48604 0.00000 0.00000 + 42 3PY 0.35764 -0.35616 0.00000 0.17654 -0.07113 + 43 3PZ 0.33844 -0.21296 0.00000 0.28602 -0.43698 + 44 6 H 1S -0.53226 0.40132 0.00000 -0.01485 0.27384 + 45 2S -0.64439 0.13928 0.00000 -0.00457 0.20916 + 46 3PX 0.00000 0.00000 0.48604 0.00000 0.00000 + 47 3PY 0.35764 -0.35616 0.00000 -0.17654 0.07113 + 48 3PZ -0.33844 0.21296 0.00000 0.28602 -0.43698 + 36 37 38 39 40 + (B2U)--V (B1G)--V (B3U)--V (B2G)--V (B1U)--V + Eigenvalues -- 1.90777 1.96530 1.98325 2.23349 2.25673 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06494 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.19235 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.24693 + 4 4PX 0.00000 0.00000 -0.26315 -0.17385 0.00000 + 5 4PY 0.07768 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.89350 + 7 5PX 0.00000 0.00000 -0.17411 -0.09852 0.00000 + 8 5PY -0.19408 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.27581 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.77037 + 11 6D+1 0.00000 0.00000 -0.42674 1.09747 0.00000 + 12 6D-1 0.45569 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.48926 + 14 6D-2 0.00000 0.58915 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.06494 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.19235 + 17 3S 0.00000 0.00000 0.00000 0.00000 -4.24693 + 18 4PX 0.00000 0.00000 -0.26315 0.17385 0.00000 + 19 4PY 0.07768 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.89350 + 21 5PX 0.00000 0.00000 -0.17411 0.09852 0.00000 + 22 5PY -0.19408 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.27581 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.77037 + 25 6D+1 0.00000 0.00000 0.42674 1.09747 0.00000 + 26 6D-1 -0.45569 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.48926 + 28 6D-2 0.00000 0.58915 0.00000 0.00000 0.00000 + 29 3 H 1S -0.22016 0.00000 0.00000 0.00000 -0.25828 + 30 2S 0.27740 0.00000 0.00000 0.00000 0.30957 + 31 3PX 0.00000 -0.55308 0.55314 -0.36565 0.00000 + 32 3PY 0.07274 0.00000 0.00000 0.00000 -0.27665 + 33 3PZ -0.44904 0.00000 0.00000 0.00000 0.06854 + 34 4 H 1S 0.22016 0.00000 0.00000 0.00000 -0.25828 + 35 2S -0.27740 0.00000 0.00000 0.00000 0.30957 + 36 3PX 0.00000 0.55308 0.55314 -0.36565 0.00000 + 37 3PY 0.07274 0.00000 0.00000 0.00000 0.27665 + 38 3PZ 0.44904 0.00000 0.00000 0.00000 0.06854 + 39 5 H 1S -0.22016 0.00000 0.00000 0.00000 0.25828 + 40 2S 0.27740 0.00000 0.00000 0.00000 -0.30957 + 41 3PX 0.00000 -0.55308 0.55314 0.36565 0.00000 + 42 3PY 0.07274 0.00000 0.00000 0.00000 0.27665 + 43 3PZ 0.44904 0.00000 0.00000 0.00000 0.06854 + 44 6 H 1S 0.22016 0.00000 0.00000 0.00000 0.25828 + 45 2S -0.27740 0.00000 0.00000 0.00000 -0.30957 + 46 3PX 0.00000 0.55308 0.55314 0.36565 0.00000 + 47 3PY 0.07274 0.00000 0.00000 0.00000 -0.27665 + 48 3PZ -0.44904 0.00000 0.00000 0.00000 0.06854 + 41 42 43 44 45 + (AU)--V (B3G)--V (AG)--V (B1U)--V (AG)--V + Eigenvalues -- 2.36486 2.43919 2.51320 2.64950 2.69888 + 1 1 C 1S 0.00000 0.00000 -0.05298 -0.00661 -0.00922 + 2 2S 0.00000 0.00000 -0.37737 1.07095 0.87774 + 3 3S 0.00000 0.00000 0.68419 0.48122 0.78020 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.80173 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.35653 -0.31505 0.57476 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.57532 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.18581 0.37712 0.25616 + 10 6D 0 0.00000 0.00000 0.77767 0.95543 -0.20463 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.28340 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.21912 -0.04136 -0.57841 + 14 6D-2 0.87978 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.05298 0.00661 -0.00922 + 16 2S 0.00000 0.00000 -0.37737 -1.07095 0.87774 + 17 3S 0.00000 0.00000 0.68419 -0.48122 0.78020 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.80173 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.35653 -0.31505 -0.57476 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.57532 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.18581 0.37712 -0.25616 + 24 6D 0 0.00000 0.00000 0.77767 -0.95543 -0.20463 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.28340 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.21912 0.04136 -0.57841 + 28 6D-2 -0.87978 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.21846 -0.02571 -0.29879 -0.72007 + 30 2S 0.00000 -0.47423 -0.23141 -0.30411 -0.25973 + 31 3PX -0.53824 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.39380 0.40895 0.63477 0.63483 + 33 3PZ 0.00000 0.49248 -0.42298 -0.13146 0.52905 + 34 4 H 1S 0.00000 0.21846 -0.02571 -0.29879 -0.72007 + 35 2S 0.00000 0.47423 -0.23141 -0.30411 -0.25973 + 36 3PX 0.53824 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.39380 -0.40895 -0.63477 -0.63483 + 38 3PZ 0.00000 -0.49248 -0.42298 -0.13146 0.52905 + 39 5 H 1S 0.00000 0.21846 -0.02571 0.29879 -0.72007 + 40 2S 0.00000 0.47423 -0.23141 0.30411 -0.25973 + 41 3PX 0.53824 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 -0.39380 0.40895 -0.63477 0.63483 + 43 3PZ 0.00000 0.49248 0.42298 -0.13146 -0.52905 + 44 6 H 1S 0.00000 -0.21846 -0.02571 0.29879 -0.72007 + 45 2S 0.00000 -0.47423 -0.23141 0.30411 -0.25973 + 46 3PX -0.53824 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 -0.39380 -0.40895 0.63477 -0.63483 + 48 3PZ 0.00000 -0.49248 0.42298 -0.13146 -0.52905 + 46 47 48 + (B2U)--V (B1U)--V (B3G)--V + Eigenvalues -- 2.81829 3.11545 3.40289 + 1 1 C 1S 0.00000 -0.07978 0.00000 + 2 2S 0.00000 0.03030 0.00000 + 3 3S 0.00000 3.04383 0.00000 + 4 4PX 0.00000 0.00000 0.00000 + 5 4PY 1.08095 0.00000 0.55731 + 6 4PZ 0.00000 0.78458 0.00000 + 7 5PX 0.00000 0.00000 0.00000 + 8 5PY 0.64285 0.00000 0.67193 + 9 5PZ 0.00000 -0.62660 0.00000 + 10 6D 0 0.00000 -0.53850 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 + 12 6D-1 0.80408 0.00000 1.98950 + 13 6D+2 0.00000 -1.13123 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.07978 0.00000 + 16 2S 0.00000 -0.03030 0.00000 + 17 3S 0.00000 -3.04383 0.00000 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 1.08095 0.00000 -0.55731 + 20 4PZ 0.00000 0.78458 0.00000 + 21 5PX 0.00000 0.00000 0.00000 + 22 5PY 0.64285 0.00000 -0.67193 + 23 5PZ 0.00000 -0.62660 0.00000 + 24 6D 0 0.00000 0.53850 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 + 26 6D-1 -0.80408 0.00000 1.98950 + 27 6D+2 0.00000 1.13123 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S -0.86857 -0.99518 -1.19370 + 30 2S -0.43803 -0.25409 -0.20348 + 31 3PX 0.00000 0.00000 0.00000 + 32 3PY 0.68813 0.40619 0.77338 + 33 3PZ 0.43481 0.70020 0.11228 + 34 4 H 1S 0.86857 -0.99518 1.19370 + 35 2S 0.43803 -0.25409 0.20348 + 36 3PX 0.00000 0.00000 0.00000 + 37 3PY 0.68813 -0.40619 0.77338 + 38 3PZ -0.43481 0.70020 -0.11228 + 39 5 H 1S -0.86857 0.99518 1.19370 + 40 2S -0.43803 0.25409 0.20348 + 41 3PX 0.00000 0.00000 0.00000 + 42 3PY 0.68813 -0.40619 -0.77338 + 43 3PZ -0.43481 0.70020 0.11228 + 44 6 H 1S 0.86857 0.99518 -1.19370 + 45 2S 0.43803 0.25409 -0.20348 + 46 3PX 0.00000 0.00000 0.00000 + 47 3PY 0.68813 0.40619 -0.77338 + 48 3PZ 0.43481 0.70020 -0.11228 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03145 + 2 2S -0.05497 0.14413 + 3 3S -0.05491 0.09335 0.06174 + 4 4PX 0.00000 0.00000 0.00000 0.14640 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18467 + 6 4PZ 0.00367 -0.00850 0.00730 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11172 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07175 + 9 5PZ -0.00290 0.00595 0.00850 0.00000 0.00000 + 10 6D 0 -0.00150 0.00391 0.00194 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01241 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01236 + 13 6D+2 -0.00040 -0.00043 -0.00067 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00973 -0.01922 -0.00960 0.00000 0.00000 + 16 2S -0.01922 0.03400 0.02014 0.00000 0.00000 + 17 3S -0.00960 0.02014 0.01261 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.14640 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.01001 + 20 4PZ -0.04090 0.08440 0.04342 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11172 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00080 + 23 5PZ -0.01279 0.02894 0.01479 0.00000 0.00000 + 24 6D 0 -0.00436 0.00853 0.00504 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01241 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01211 + 27 6D+2 -0.00080 0.00246 0.00124 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.03866 0.07471 0.05436 0.00000 0.14048 + 30 2S -0.00342 0.00883 0.00777 0.00000 0.05788 + 31 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 32 3PY 0.00503 -0.00882 -0.00622 0.00000 -0.00540 + 33 3PZ 0.00302 -0.00552 -0.00354 0.00000 -0.00686 + 34 4 H 1S -0.03866 0.07471 0.05436 0.00000 -0.14048 + 35 2S -0.00342 0.00883 0.00777 0.00000 -0.05788 + 36 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 37 3PY -0.00503 0.00882 0.00622 0.00000 -0.00540 + 38 3PZ 0.00302 -0.00552 -0.00354 0.00000 0.00686 + 39 5 H 1S 0.00750 -0.01785 -0.00752 0.00000 -0.00946 + 40 2S 0.00382 -0.00788 -0.00338 0.00000 -0.01933 + 41 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 42 3PY -0.00042 0.00090 0.00029 0.00000 -0.00145 + 43 3PZ -0.00050 0.00121 0.00066 0.00000 -0.00008 + 44 6 H 1S 0.00750 -0.01785 -0.00752 0.00000 0.00946 + 45 2S 0.00382 -0.00788 -0.00338 0.00000 0.01933 + 46 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 47 3PY 0.00042 -0.00090 -0.00029 0.00000 -0.00145 + 48 3PZ -0.00050 0.00121 0.00066 0.00000 0.00008 + 6 7 8 9 10 + 6 4PZ 0.20395 + 7 5PX 0.00000 0.08526 + 8 5PY 0.00000 0.00000 0.02793 + 9 5PZ 0.07346 0.00000 0.00000 0.02703 + 10 6D 0 -0.01125 0.00000 0.00000 -0.00385 0.00080 + 11 6D+1 0.00000 -0.00947 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00502 0.00000 0.00000 + 13 6D+2 -0.00633 0.00000 0.00000 -0.00232 0.00033 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04090 0.00000 0.00000 0.01279 -0.00436 + 16 2S -0.08440 0.00000 0.00000 -0.02894 0.00853 + 17 3S -0.04342 0.00000 0.00000 -0.01479 0.00504 + 18 4PX 0.00000 0.11172 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00080 0.00000 0.00000 + 20 4PZ -0.15149 0.00000 0.00000 -0.04936 0.00805 + 21 5PX 0.00000 0.08526 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00089 0.00000 0.00000 + 23 5PZ -0.04936 0.00000 0.00000 -0.01595 0.00238 + 24 6D 0 -0.00805 0.00000 0.00000 -0.00238 0.00060 + 25 6D+1 0.00000 0.00947 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00492 0.00000 0.00000 + 27 6D+2 -0.00435 0.00000 0.00000 -0.00141 0.00021 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.08657 0.00000 0.05486 0.03609 -0.00286 + 30 2S 0.03068 0.00000 0.02287 0.01167 -0.00137 + 31 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 32 3PY -0.00704 0.00000 -0.00208 -0.00311 0.00017 + 33 3PZ 0.00090 0.00000 -0.00267 -0.00002 -0.00017 + 34 4 H 1S 0.08657 0.00000 -0.05486 0.03609 -0.00286 + 35 2S 0.03068 0.00000 -0.02287 0.01167 -0.00137 + 36 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 37 3PY 0.00704 0.00000 -0.00208 0.00311 -0.00017 + 38 3PZ 0.00090 0.00000 0.00267 -0.00002 -0.00017 + 39 5 H 1S 0.02257 0.00000 -0.00604 0.00669 0.00105 + 40 2S 0.01915 0.00000 -0.00850 0.00637 -0.00067 + 41 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 42 3PY -0.00032 0.00000 -0.00047 -0.00002 -0.00024 + 43 3PZ -0.00388 0.00000 -0.00015 -0.00135 0.00035 + 44 6 H 1S 0.02257 0.00000 0.00604 0.00669 0.00105 + 45 2S 0.01915 0.00000 0.00850 0.00637 -0.00067 + 46 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 47 3PY 0.00032 0.00000 -0.00047 0.00002 0.00024 + 48 3PZ -0.00388 0.00000 0.00015 -0.00135 0.00035 + 11 12 13 14 15 + 11 6D+1 0.00105 + 12 6D-1 0.00000 0.00171 + 13 6D+2 0.00000 0.00000 0.00020 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00080 0.00000 1.03145 + 16 2S 0.00000 0.00000 0.00246 0.00000 -0.05497 + 17 3S 0.00000 0.00000 0.00124 0.00000 -0.05491 + 18 4PX -0.01241 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01211 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00435 0.00000 -0.00367 + 21 5PX -0.00947 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00492 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00141 0.00000 0.00290 + 24 6D 0 0.00000 0.00000 0.00021 0.00000 -0.00150 + 25 6D+1 -0.00105 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00171 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00012 0.00000 -0.00040 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.01059 -0.00306 0.00000 0.00750 + 30 2S 0.00000 0.00543 -0.00100 0.00000 0.00382 + 31 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00028 0.00026 0.00000 -0.00042 + 33 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00050 + 34 4 H 1S 0.00000 -0.01059 -0.00306 0.00000 0.00750 + 35 2S 0.00000 -0.00543 -0.00100 0.00000 0.00382 + 36 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00028 -0.00026 0.00000 0.00042 + 38 3PZ 0.00000 0.00049 0.00000 0.00000 0.00050 + 39 5 H 1S 0.00000 -0.01042 -0.00064 0.00000 -0.03866 + 40 2S 0.00000 -0.00538 -0.00056 0.00000 -0.00342 + 41 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00027 0.00001 0.00000 0.00503 + 43 3PZ 0.00000 -0.00048 0.00011 0.00000 -0.00302 + 44 6 H 1S 0.00000 0.01042 -0.00064 0.00000 -0.03866 + 45 2S 0.00000 0.00538 -0.00056 0.00000 -0.00342 + 46 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00027 -0.00001 0.00000 -0.00503 + 48 3PZ 0.00000 0.00048 0.00011 0.00000 -0.00302 + 16 17 18 19 20 + 16 2S 0.14413 + 17 3S 0.09335 0.06174 + 18 4PX 0.00000 0.00000 0.14640 + 19 4PY 0.00000 0.00000 0.00000 0.18467 + 20 4PZ 0.00850 -0.00730 0.00000 0.00000 0.20395 + 21 5PX 0.00000 0.00000 0.11172 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.07175 0.00000 + 23 5PZ -0.00595 -0.00850 0.00000 0.00000 0.07346 + 24 6D 0 0.00391 0.00194 0.00000 0.00000 0.01125 + 25 6D+1 0.00000 0.00000 0.01241 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01236 0.00000 + 27 6D+2 -0.00043 -0.00067 0.00000 0.00000 0.00633 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01785 -0.00752 0.00000 -0.00946 -0.02257 + 30 2S -0.00788 -0.00338 0.00000 -0.01933 -0.01915 + 31 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 32 3PY 0.00090 0.00029 0.00000 -0.00145 0.00032 + 33 3PZ -0.00121 -0.00066 0.00000 0.00008 -0.00388 + 34 4 H 1S -0.01785 -0.00752 0.00000 0.00946 -0.02257 + 35 2S -0.00788 -0.00338 0.00000 0.01933 -0.01915 + 36 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 37 3PY -0.00090 -0.00029 0.00000 -0.00145 -0.00032 + 38 3PZ -0.00121 -0.00066 0.00000 -0.00008 -0.00388 + 39 5 H 1S 0.07471 0.05436 0.00000 0.14048 -0.08657 + 40 2S 0.00883 0.00777 0.00000 0.05788 -0.03068 + 41 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 42 3PY -0.00882 -0.00622 0.00000 -0.00540 0.00704 + 43 3PZ 0.00552 0.00354 0.00000 0.00686 0.00090 + 44 6 H 1S 0.07471 0.05436 0.00000 -0.14048 -0.08657 + 45 2S 0.00883 0.00777 0.00000 -0.05788 -0.03068 + 46 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 47 3PY 0.00882 0.00622 0.00000 -0.00540 -0.00704 + 48 3PZ 0.00552 0.00354 0.00000 -0.00686 0.00090 + 21 22 23 24 25 + 21 5PX 0.08526 + 22 5PY 0.00000 0.02793 + 23 5PZ 0.00000 0.00000 0.02703 + 24 6D 0 0.00000 0.00000 0.00385 0.00080 + 25 6D+1 0.00947 0.00000 0.00000 0.00000 0.00105 + 26 6D-1 0.00000 -0.00502 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00232 0.00033 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00604 -0.00669 0.00105 0.00000 + 30 2S 0.00000 -0.00850 -0.00637 -0.00067 0.00000 + 31 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 32 3PY 0.00000 -0.00047 0.00002 -0.00024 0.00000 + 33 3PZ 0.00000 0.00015 -0.00135 -0.00035 0.00000 + 34 4 H 1S 0.00000 0.00604 -0.00669 0.00105 0.00000 + 35 2S 0.00000 0.00850 -0.00637 -0.00067 0.00000 + 36 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 37 3PY 0.00000 -0.00047 -0.00002 0.00024 0.00000 + 38 3PZ 0.00000 -0.00015 -0.00135 -0.00035 0.00000 + 39 5 H 1S 0.00000 0.05486 -0.03609 -0.00286 0.00000 + 40 2S 0.00000 0.02287 -0.01167 -0.00137 0.00000 + 41 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 42 3PY 0.00000 -0.00208 0.00311 0.00017 0.00000 + 43 3PZ 0.00000 0.00267 -0.00002 0.00017 0.00000 + 44 6 H 1S 0.00000 -0.05486 -0.03609 -0.00286 0.00000 + 45 2S 0.00000 -0.02287 -0.01167 -0.00137 0.00000 + 46 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 47 3PY 0.00000 -0.00208 -0.00311 -0.00017 0.00000 + 48 3PZ 0.00000 -0.00267 -0.00002 0.00017 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00171 + 27 6D+2 0.00000 0.00020 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01042 -0.00064 0.00000 0.18798 + 30 2S 0.00538 -0.00056 0.00000 0.06468 0.02628 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00027 0.00001 0.00000 -0.01197 -0.00325 + 33 3PZ -0.00048 -0.00011 0.00000 -0.00787 -0.00245 + 34 4 H 1S -0.01042 -0.00064 0.00000 -0.02891 -0.02755 + 35 2S -0.00538 -0.00056 0.00000 -0.02755 -0.01549 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.00027 -0.00001 0.00000 0.00397 0.00015 + 38 3PZ 0.00048 -0.00011 0.00000 0.00265 0.00196 + 39 5 H 1S -0.01059 -0.00306 0.00000 -0.01880 -0.01567 + 40 2S -0.00543 -0.00100 0.00000 -0.01567 -0.01039 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00028 0.00026 0.00000 -0.00037 -0.00003 + 43 3PZ -0.00049 0.00000 0.00000 -0.00173 -0.00128 + 44 6 H 1S 0.01059 -0.00306 0.00000 0.02174 0.02466 + 45 2S 0.00543 -0.00100 0.00000 0.02466 0.01611 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00028 -0.00026 0.00000 -0.00085 0.00042 + 48 3PZ 0.00049 0.00000 0.00000 -0.00033 0.00045 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00099 + 33 3PZ 0.00000 0.00051 0.00047 + 34 4 H 1S 0.00000 -0.00397 0.00265 0.18798 + 35 2S 0.00000 -0.00015 0.00196 0.06468 0.02628 + 36 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00066 -0.00012 0.01197 0.00325 + 38 3PZ 0.00000 0.00012 -0.00004 -0.00787 -0.00245 + 39 5 H 1S 0.00000 -0.00037 0.00173 0.02174 0.02466 + 40 2S 0.00000 -0.00003 0.00128 0.02466 0.01611 + 41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00004 -0.00002 0.00085 -0.00042 + 43 3PZ 0.00000 0.00002 -0.00002 -0.00033 0.00045 + 44 6 H 1S 0.00000 0.00085 0.00033 -0.01880 -0.01567 + 45 2S 0.00000 -0.00042 -0.00045 -0.01567 -0.01039 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00012 0.00011 0.00037 0.00003 + 48 3PZ 0.00000 0.00011 -0.00007 -0.00173 -0.00128 + 36 37 38 39 40 + 36 3PX 0.00017 + 37 3PY 0.00000 0.00099 + 38 3PZ 0.00000 -0.00051 0.00047 + 39 5 H 1S 0.00000 -0.00085 0.00033 0.18798 + 40 2S 0.00000 0.00042 -0.00045 0.06468 0.02628 + 41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00012 -0.00011 -0.01197 -0.00325 + 43 3PZ 0.00000 -0.00011 -0.00007 0.00787 0.00245 + 44 6 H 1S 0.00000 0.00037 0.00173 -0.02891 -0.02755 + 45 2S 0.00000 0.00003 0.00128 -0.02755 -0.01549 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00004 0.00002 0.00397 0.00015 + 48 3PZ 0.00000 -0.00002 -0.00002 -0.00265 -0.00196 + 41 42 43 44 45 + 41 3PX 0.00017 + 42 3PY 0.00000 0.00099 + 43 3PZ 0.00000 -0.00051 0.00047 + 44 6 H 1S 0.00000 -0.00397 -0.00265 0.18798 + 45 2S 0.00000 -0.00015 -0.00196 0.06468 0.02628 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 -0.00066 0.00012 0.01197 0.00325 + 48 3PZ 0.00000 -0.00012 -0.00004 0.00787 0.00245 + 46 47 48 + 46 3PX 0.00017 + 47 3PY 0.00000 0.00099 + 48 3PZ 0.00000 0.00051 0.00047 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03145 + 2 2S -0.05497 0.14413 + 3 3S -0.05491 0.09335 0.06174 + 4 4PX 0.00000 0.00000 0.00000 0.14640 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18467 + 6 4PZ 0.00367 -0.00850 0.00730 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11172 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07175 + 9 5PZ -0.00290 0.00595 0.00850 0.00000 0.00000 + 10 6D 0 -0.00150 0.00391 0.00194 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01241 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01236 + 13 6D+2 -0.00040 -0.00043 -0.00067 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00973 -0.01922 -0.00960 0.00000 0.00000 + 16 2S -0.01922 0.03400 0.02014 0.00000 0.00000 + 17 3S -0.00960 0.02014 0.01261 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.14640 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.01001 + 20 4PZ -0.04090 0.08440 0.04342 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11172 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00080 + 23 5PZ -0.01279 0.02894 0.01479 0.00000 0.00000 + 24 6D 0 -0.00436 0.00853 0.00504 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01241 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01211 + 27 6D+2 -0.00080 0.00246 0.00124 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.03866 0.07471 0.05436 0.00000 0.14048 + 30 2S -0.00342 0.00883 0.00777 0.00000 0.05788 + 31 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 32 3PY 0.00503 -0.00882 -0.00622 0.00000 -0.00540 + 33 3PZ 0.00302 -0.00552 -0.00354 0.00000 -0.00686 + 34 4 H 1S -0.03866 0.07471 0.05436 0.00000 -0.14048 + 35 2S -0.00342 0.00883 0.00777 0.00000 -0.05788 + 36 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 37 3PY -0.00503 0.00882 0.00622 0.00000 -0.00540 + 38 3PZ 0.00302 -0.00552 -0.00354 0.00000 0.00686 + 39 5 H 1S 0.00750 -0.01785 -0.00752 0.00000 -0.00946 + 40 2S 0.00382 -0.00788 -0.00338 0.00000 -0.01933 + 41 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 42 3PY -0.00042 0.00090 0.00029 0.00000 -0.00145 + 43 3PZ -0.00050 0.00121 0.00066 0.00000 -0.00008 + 44 6 H 1S 0.00750 -0.01785 -0.00752 0.00000 0.00946 + 45 2S 0.00382 -0.00788 -0.00338 0.00000 0.01933 + 46 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 47 3PY 0.00042 -0.00090 -0.00029 0.00000 -0.00145 + 48 3PZ -0.00050 0.00121 0.00066 0.00000 0.00008 + 6 7 8 9 10 + 6 4PZ 0.20395 + 7 5PX 0.00000 0.08526 + 8 5PY 0.00000 0.00000 0.02793 + 9 5PZ 0.07346 0.00000 0.00000 0.02703 + 10 6D 0 -0.01125 0.00000 0.00000 -0.00385 0.00080 + 11 6D+1 0.00000 -0.00947 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00502 0.00000 0.00000 + 13 6D+2 -0.00633 0.00000 0.00000 -0.00232 0.00033 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04090 0.00000 0.00000 0.01279 -0.00436 + 16 2S -0.08440 0.00000 0.00000 -0.02894 0.00853 + 17 3S -0.04342 0.00000 0.00000 -0.01479 0.00504 + 18 4PX 0.00000 0.11172 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00080 0.00000 0.00000 + 20 4PZ -0.15149 0.00000 0.00000 -0.04936 0.00805 + 21 5PX 0.00000 0.08526 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00089 0.00000 0.00000 + 23 5PZ -0.04936 0.00000 0.00000 -0.01595 0.00238 + 24 6D 0 -0.00805 0.00000 0.00000 -0.00238 0.00060 + 25 6D+1 0.00000 0.00947 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00492 0.00000 0.00000 + 27 6D+2 -0.00435 0.00000 0.00000 -0.00141 0.00021 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.08657 0.00000 0.05486 0.03609 -0.00286 + 30 2S 0.03068 0.00000 0.02287 0.01167 -0.00137 + 31 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 32 3PY -0.00704 0.00000 -0.00208 -0.00311 0.00017 + 33 3PZ 0.00090 0.00000 -0.00267 -0.00002 -0.00017 + 34 4 H 1S 0.08657 0.00000 -0.05486 0.03609 -0.00286 + 35 2S 0.03068 0.00000 -0.02287 0.01167 -0.00137 + 36 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 37 3PY 0.00704 0.00000 -0.00208 0.00311 -0.00017 + 38 3PZ 0.00090 0.00000 0.00267 -0.00002 -0.00017 + 39 5 H 1S 0.02257 0.00000 -0.00604 0.00669 0.00105 + 40 2S 0.01915 0.00000 -0.00850 0.00637 -0.00067 + 41 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 42 3PY -0.00032 0.00000 -0.00047 -0.00002 -0.00024 + 43 3PZ -0.00388 0.00000 -0.00015 -0.00135 0.00035 + 44 6 H 1S 0.02257 0.00000 0.00604 0.00669 0.00105 + 45 2S 0.01915 0.00000 0.00850 0.00637 -0.00067 + 46 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 47 3PY 0.00032 0.00000 -0.00047 0.00002 0.00024 + 48 3PZ -0.00388 0.00000 0.00015 -0.00135 0.00035 + 11 12 13 14 15 + 11 6D+1 0.00105 + 12 6D-1 0.00000 0.00171 + 13 6D+2 0.00000 0.00000 0.00020 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00080 0.00000 1.03145 + 16 2S 0.00000 0.00000 0.00246 0.00000 -0.05497 + 17 3S 0.00000 0.00000 0.00124 0.00000 -0.05491 + 18 4PX -0.01241 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01211 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00435 0.00000 -0.00367 + 21 5PX -0.00947 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00492 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00141 0.00000 0.00290 + 24 6D 0 0.00000 0.00000 0.00021 0.00000 -0.00150 + 25 6D+1 -0.00105 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00171 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00012 0.00000 -0.00040 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.01059 -0.00306 0.00000 0.00750 + 30 2S 0.00000 0.00543 -0.00100 0.00000 0.00382 + 31 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00028 0.00026 0.00000 -0.00042 + 33 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00050 + 34 4 H 1S 0.00000 -0.01059 -0.00306 0.00000 0.00750 + 35 2S 0.00000 -0.00543 -0.00100 0.00000 0.00382 + 36 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00028 -0.00026 0.00000 0.00042 + 38 3PZ 0.00000 0.00049 0.00000 0.00000 0.00050 + 39 5 H 1S 0.00000 -0.01042 -0.00064 0.00000 -0.03866 + 40 2S 0.00000 -0.00538 -0.00056 0.00000 -0.00342 + 41 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00027 0.00001 0.00000 0.00503 + 43 3PZ 0.00000 -0.00048 0.00011 0.00000 -0.00302 + 44 6 H 1S 0.00000 0.01042 -0.00064 0.00000 -0.03866 + 45 2S 0.00000 0.00538 -0.00056 0.00000 -0.00342 + 46 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00027 -0.00001 0.00000 -0.00503 + 48 3PZ 0.00000 0.00048 0.00011 0.00000 -0.00302 + 16 17 18 19 20 + 16 2S 0.14413 + 17 3S 0.09335 0.06174 + 18 4PX 0.00000 0.00000 0.14640 + 19 4PY 0.00000 0.00000 0.00000 0.18467 + 20 4PZ 0.00850 -0.00730 0.00000 0.00000 0.20395 + 21 5PX 0.00000 0.00000 0.11172 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.07175 0.00000 + 23 5PZ -0.00595 -0.00850 0.00000 0.00000 0.07346 + 24 6D 0 0.00391 0.00194 0.00000 0.00000 0.01125 + 25 6D+1 0.00000 0.00000 0.01241 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01236 0.00000 + 27 6D+2 -0.00043 -0.00067 0.00000 0.00000 0.00633 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01785 -0.00752 0.00000 -0.00946 -0.02257 + 30 2S -0.00788 -0.00338 0.00000 -0.01933 -0.01915 + 31 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 32 3PY 0.00090 0.00029 0.00000 -0.00145 0.00032 + 33 3PZ -0.00121 -0.00066 0.00000 0.00008 -0.00388 + 34 4 H 1S -0.01785 -0.00752 0.00000 0.00946 -0.02257 + 35 2S -0.00788 -0.00338 0.00000 0.01933 -0.01915 + 36 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 37 3PY -0.00090 -0.00029 0.00000 -0.00145 -0.00032 + 38 3PZ -0.00121 -0.00066 0.00000 -0.00008 -0.00388 + 39 5 H 1S 0.07471 0.05436 0.00000 0.14048 -0.08657 + 40 2S 0.00883 0.00777 0.00000 0.05788 -0.03068 + 41 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 42 3PY -0.00882 -0.00622 0.00000 -0.00540 0.00704 + 43 3PZ 0.00552 0.00354 0.00000 0.00686 0.00090 + 44 6 H 1S 0.07471 0.05436 0.00000 -0.14048 -0.08657 + 45 2S 0.00883 0.00777 0.00000 -0.05788 -0.03068 + 46 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 47 3PY 0.00882 0.00622 0.00000 -0.00540 -0.00704 + 48 3PZ 0.00552 0.00354 0.00000 -0.00686 0.00090 + 21 22 23 24 25 + 21 5PX 0.08526 + 22 5PY 0.00000 0.02793 + 23 5PZ 0.00000 0.00000 0.02703 + 24 6D 0 0.00000 0.00000 0.00385 0.00080 + 25 6D+1 0.00947 0.00000 0.00000 0.00000 0.00105 + 26 6D-1 0.00000 -0.00502 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00232 0.00033 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00604 -0.00669 0.00105 0.00000 + 30 2S 0.00000 -0.00850 -0.00637 -0.00067 0.00000 + 31 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 32 3PY 0.00000 -0.00047 0.00002 -0.00024 0.00000 + 33 3PZ 0.00000 0.00015 -0.00135 -0.00035 0.00000 + 34 4 H 1S 0.00000 0.00604 -0.00669 0.00105 0.00000 + 35 2S 0.00000 0.00850 -0.00637 -0.00067 0.00000 + 36 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 37 3PY 0.00000 -0.00047 -0.00002 0.00024 0.00000 + 38 3PZ 0.00000 -0.00015 -0.00135 -0.00035 0.00000 + 39 5 H 1S 0.00000 0.05486 -0.03609 -0.00286 0.00000 + 40 2S 0.00000 0.02287 -0.01167 -0.00137 0.00000 + 41 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 42 3PY 0.00000 -0.00208 0.00311 0.00017 0.00000 + 43 3PZ 0.00000 0.00267 -0.00002 0.00017 0.00000 + 44 6 H 1S 0.00000 -0.05486 -0.03609 -0.00286 0.00000 + 45 2S 0.00000 -0.02287 -0.01167 -0.00137 0.00000 + 46 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 47 3PY 0.00000 -0.00208 -0.00311 -0.00017 0.00000 + 48 3PZ 0.00000 -0.00267 -0.00002 0.00017 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00171 + 27 6D+2 0.00000 0.00020 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01042 -0.00064 0.00000 0.18798 + 30 2S 0.00538 -0.00056 0.00000 0.06468 0.02628 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00027 0.00001 0.00000 -0.01197 -0.00325 + 33 3PZ -0.00048 -0.00011 0.00000 -0.00787 -0.00245 + 34 4 H 1S -0.01042 -0.00064 0.00000 -0.02891 -0.02755 + 35 2S -0.00538 -0.00056 0.00000 -0.02755 -0.01549 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.00027 -0.00001 0.00000 0.00397 0.00015 + 38 3PZ 0.00048 -0.00011 0.00000 0.00265 0.00196 + 39 5 H 1S -0.01059 -0.00306 0.00000 -0.01880 -0.01567 + 40 2S -0.00543 -0.00100 0.00000 -0.01567 -0.01039 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00028 0.00026 0.00000 -0.00037 -0.00003 + 43 3PZ -0.00049 0.00000 0.00000 -0.00173 -0.00128 + 44 6 H 1S 0.01059 -0.00306 0.00000 0.02174 0.02466 + 45 2S 0.00543 -0.00100 0.00000 0.02466 0.01611 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00028 -0.00026 0.00000 -0.00085 0.00042 + 48 3PZ 0.00049 0.00000 0.00000 -0.00033 0.00045 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00099 + 33 3PZ 0.00000 0.00051 0.00047 + 34 4 H 1S 0.00000 -0.00397 0.00265 0.18798 + 35 2S 0.00000 -0.00015 0.00196 0.06468 0.02628 + 36 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00066 -0.00012 0.01197 0.00325 + 38 3PZ 0.00000 0.00012 -0.00004 -0.00787 -0.00245 + 39 5 H 1S 0.00000 -0.00037 0.00173 0.02174 0.02466 + 40 2S 0.00000 -0.00003 0.00128 0.02466 0.01611 + 41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00004 -0.00002 0.00085 -0.00042 + 43 3PZ 0.00000 0.00002 -0.00002 -0.00033 0.00045 + 44 6 H 1S 0.00000 0.00085 0.00033 -0.01880 -0.01567 + 45 2S 0.00000 -0.00042 -0.00045 -0.01567 -0.01039 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00012 0.00011 0.00037 0.00003 + 48 3PZ 0.00000 0.00011 -0.00007 -0.00173 -0.00128 + 36 37 38 39 40 + 36 3PX 0.00017 + 37 3PY 0.00000 0.00099 + 38 3PZ 0.00000 -0.00051 0.00047 + 39 5 H 1S 0.00000 -0.00085 0.00033 0.18798 + 40 2S 0.00000 0.00042 -0.00045 0.06468 0.02628 + 41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00012 -0.00011 -0.01197 -0.00325 + 43 3PZ 0.00000 -0.00011 -0.00007 0.00787 0.00245 + 44 6 H 1S 0.00000 0.00037 0.00173 -0.02891 -0.02755 + 45 2S 0.00000 0.00003 0.00128 -0.02755 -0.01549 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00004 0.00002 0.00397 0.00015 + 48 3PZ 0.00000 -0.00002 -0.00002 -0.00265 -0.00196 + 41 42 43 44 45 + 41 3PX 0.00017 + 42 3PY 0.00000 0.00099 + 43 3PZ 0.00000 -0.00051 0.00047 + 44 6 H 1S 0.00000 -0.00397 -0.00265 0.18798 + 45 2S 0.00000 -0.00015 -0.00196 0.06468 0.02628 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 -0.00066 0.00012 0.01197 0.00325 + 48 3PZ 0.00000 -0.00012 -0.00004 0.00787 0.00245 + 46 47 48 + 46 3PX 0.00017 + 47 3PY 0.00000 0.00099 + 48 3PZ 0.00000 0.00051 0.00047 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06289 + 2 2S -0.02267 0.28825 + 3 3S -0.01973 0.14944 0.12349 + 4 4PX 0.00000 0.00000 0.00000 0.29280 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36933 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11860 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07616 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00088 -0.00131 0.00000 0.00000 + 16 2S -0.00088 0.01491 0.01513 0.00000 0.00000 + 17 3S -0.00131 0.01513 0.01527 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.03636 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00249 + 20 4PZ -0.00388 0.04984 0.02168 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.05536 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00039 + 23 5PZ -0.00333 0.03275 0.01815 0.00000 0.00000 + 24 6D 0 -0.00102 0.00596 0.00143 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00719 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00702 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00411 0.05103 0.05012 0.00000 0.09449 + 30 2S -0.00062 0.00838 0.01146 0.00000 0.02054 + 31 3PX 0.00000 0.00000 0.00000 0.00226 0.00000 + 32 3PY -0.00086 0.00607 0.00258 0.00000 0.00253 + 33 3PZ -0.00032 0.00237 0.00092 0.00000 0.00392 + 34 4 H 1S -0.00411 0.05103 0.05012 0.00000 0.09449 + 35 2S -0.00062 0.00838 0.01146 0.00000 0.02054 + 36 3PX 0.00000 0.00000 0.00000 0.00226 0.00000 + 37 3PY -0.00086 0.00607 0.00258 0.00000 0.00253 + 38 3PZ -0.00032 0.00237 0.00092 0.00000 0.00392 + 39 5 H 1S 0.00001 -0.00070 -0.00169 0.00000 -0.00028 + 40 2S 0.00017 -0.00237 -0.00221 0.00000 -0.00209 + 41 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 42 3PY 0.00000 -0.00002 -0.00003 0.00000 0.00001 + 43 3PZ 0.00000 0.00005 0.00012 0.00000 0.00000 + 44 6 H 1S 0.00001 -0.00070 -0.00169 0.00000 -0.00028 + 45 2S 0.00017 -0.00237 -0.00221 0.00000 -0.00209 + 46 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 47 3PY 0.00000 -0.00002 -0.00003 0.00000 0.00001 + 48 3PZ 0.00000 0.00005 0.00012 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.40791 + 7 5PX 0.00000 0.17052 + 8 5PY 0.00000 0.00000 0.05585 + 9 5PZ 0.07798 0.00000 0.00000 0.05406 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00160 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00388 0.00000 0.00000 -0.00333 -0.00102 + 16 2S 0.04984 0.00000 0.00000 0.03275 0.00596 + 17 3S 0.02168 0.00000 0.00000 0.01815 0.00143 + 18 4PX 0.00000 0.05536 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00039 0.00000 0.00000 + 20 4PZ 0.10408 0.00000 0.00000 0.01276 0.00461 + 21 5PX 0.00000 0.10582 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00111 0.00000 0.00000 + 23 5PZ 0.01276 0.00000 0.00000 -0.00091 -0.00032 + 24 6D 0 0.00461 0.00000 0.00000 -0.00032 0.00008 + 25 6D+1 0.00000 0.00443 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00231 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.03631 0.00000 0.05250 0.02154 0.00019 + 30 2S 0.00679 0.00000 0.02061 0.00656 0.00002 + 31 3PX 0.00000 0.00225 0.00000 0.00000 0.00000 + 32 3PY 0.00403 0.00000 -0.00029 0.00086 -0.00006 + 33 3PZ 0.00008 0.00000 0.00074 -0.00001 -0.00010 + 34 4 H 1S 0.03631 0.00000 0.05250 0.02154 0.00019 + 35 2S 0.00679 0.00000 0.02061 0.00656 0.00002 + 36 3PX 0.00000 0.00225 0.00000 0.00000 0.00000 + 37 3PY 0.00403 0.00000 -0.00029 0.00086 -0.00006 + 38 3PZ 0.00008 0.00000 0.00074 -0.00001 -0.00010 + 39 5 H 1S -0.00140 0.00000 -0.00148 -0.00338 0.00010 + 40 2S -0.00428 0.00000 -0.00346 -0.00536 -0.00009 + 41 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 + 42 3PY -0.00001 0.00000 -0.00002 0.00000 0.00002 + 43 3PZ 0.00029 0.00000 -0.00003 0.00041 0.00004 + 44 6 H 1S -0.00140 0.00000 -0.00148 -0.00338 0.00010 + 45 2S -0.00428 0.00000 -0.00346 -0.00536 -0.00009 + 46 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 + 47 3PY -0.00001 0.00000 -0.00002 0.00000 0.00002 + 48 3PZ 0.00029 0.00000 -0.00003 0.00041 0.00004 + 11 12 13 14 15 + 11 6D+1 0.00210 + 12 6D-1 0.00000 0.00343 + 13 6D+2 0.00000 0.00000 0.00040 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06289 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02267 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01973 + 18 4PX 0.00719 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00702 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00443 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00231 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00092 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00150 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00667 0.00155 0.00000 0.00001 + 30 2S 0.00000 0.00066 0.00010 0.00000 0.00017 + 31 3PX -0.00020 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000 + 33 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00667 0.00155 0.00000 0.00001 + 35 2S 0.00000 0.00066 0.00010 0.00000 0.00017 + 36 3PX -0.00020 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000 + 38 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00000 0.00095 0.00001 0.00000 -0.00411 + 40 2S 0.00000 0.00067 0.00002 0.00000 -0.00062 + 41 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00001 0.00000 0.00000 -0.00086 + 43 3PZ 0.00000 0.00007 0.00000 0.00000 -0.00032 + 44 6 H 1S 0.00000 0.00095 0.00001 0.00000 -0.00411 + 45 2S 0.00000 0.00067 0.00002 0.00000 -0.00062 + 46 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00001 0.00000 0.00000 -0.00086 + 48 3PZ 0.00000 0.00007 0.00000 0.00000 -0.00032 + 16 17 18 19 20 + 16 2S 0.28825 + 17 3S 0.14944 0.12349 + 18 4PX 0.00000 0.00000 0.29280 + 19 4PY 0.00000 0.00000 0.00000 0.36933 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40791 + 21 5PX 0.00000 0.00000 0.11860 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.07616 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07798 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00070 -0.00169 0.00000 -0.00028 -0.00140 + 30 2S -0.00237 -0.00221 0.00000 -0.00209 -0.00428 + 31 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 32 3PY -0.00002 -0.00003 0.00000 0.00001 -0.00001 + 33 3PZ 0.00005 0.00012 0.00000 0.00000 0.00029 + 34 4 H 1S -0.00070 -0.00169 0.00000 -0.00028 -0.00140 + 35 2S -0.00237 -0.00221 0.00000 -0.00209 -0.00428 + 36 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 37 3PY -0.00002 -0.00003 0.00000 0.00001 -0.00001 + 38 3PZ 0.00005 0.00012 0.00000 0.00000 0.00029 + 39 5 H 1S 0.05103 0.05012 0.00000 0.09449 0.03631 + 40 2S 0.00838 0.01146 0.00000 0.02054 0.00679 + 41 3PX 0.00000 0.00000 0.00226 0.00000 0.00000 + 42 3PY 0.00607 0.00258 0.00000 0.00253 0.00403 + 43 3PZ 0.00237 0.00092 0.00000 0.00392 0.00008 + 44 6 H 1S 0.05103 0.05012 0.00000 0.09449 0.03631 + 45 2S 0.00838 0.01146 0.00000 0.02054 0.00679 + 46 3PX 0.00000 0.00000 0.00226 0.00000 0.00000 + 47 3PY 0.00607 0.00258 0.00000 0.00253 0.00403 + 48 3PZ 0.00237 0.00092 0.00000 0.00392 0.00008 + 21 22 23 24 25 + 21 5PX 0.17052 + 22 5PY 0.00000 0.05585 + 23 5PZ 0.00000 0.00000 0.05406 + 24 6D 0 0.00000 0.00000 0.00000 0.00160 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00210 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00148 -0.00338 0.00010 0.00000 + 30 2S 0.00000 -0.00346 -0.00536 -0.00009 0.00000 + 31 3PX 0.00052 0.00000 0.00000 0.00000 0.00002 + 32 3PY 0.00000 -0.00002 0.00000 0.00002 0.00000 + 33 3PZ 0.00000 -0.00003 0.00041 0.00004 0.00000 + 34 4 H 1S 0.00000 -0.00148 -0.00338 0.00010 0.00000 + 35 2S 0.00000 -0.00346 -0.00536 -0.00009 0.00000 + 36 3PX 0.00052 0.00000 0.00000 0.00000 0.00002 + 37 3PY 0.00000 -0.00002 0.00000 0.00002 0.00000 + 38 3PZ 0.00000 -0.00003 0.00041 0.00004 0.00000 + 39 5 H 1S 0.00000 0.05250 0.02154 0.00019 0.00000 + 40 2S 0.00000 0.02061 0.00656 0.00002 0.00000 + 41 3PX 0.00225 0.00000 0.00000 0.00000 -0.00020 + 42 3PY 0.00000 -0.00029 0.00086 -0.00006 0.00000 + 43 3PZ 0.00000 0.00074 -0.00001 -0.00010 0.00000 + 44 6 H 1S 0.00000 0.05250 0.02154 0.00019 0.00000 + 45 2S 0.00000 0.02061 0.00656 0.00002 0.00000 + 46 3PX 0.00225 0.00000 0.00000 0.00000 -0.00020 + 47 3PY 0.00000 -0.00029 0.00086 -0.00006 0.00000 + 48 3PZ 0.00000 0.00074 -0.00001 -0.00010 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00343 + 27 6D+2 0.00000 0.00040 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00095 0.00001 0.00000 0.37595 + 30 2S 0.00067 0.00002 0.00000 0.08859 0.05256 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00095 0.00001 0.00000 -0.00278 -0.01154 + 35 2S 0.00067 0.00002 0.00000 -0.01154 -0.01478 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00001 0.00000 0.00000 0.00050 0.00004 + 38 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00667 0.00155 0.00000 -0.00019 -0.00253 + 40 2S 0.00066 0.00010 0.00000 -0.00253 -0.00546 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00012 -0.00001 0.00000 0.00000 0.00000 + 43 3PZ -0.00010 0.00000 0.00000 -0.00002 -0.00017 + 44 6 H 1S 0.00667 0.00155 0.00000 0.00001 0.00123 + 45 2S 0.00066 0.00010 0.00000 0.00123 0.00404 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00012 -0.00001 0.00000 0.00000 0.00001 + 48 3PZ -0.00010 0.00000 0.00000 0.00000 0.00002 + 31 32 33 34 35 + 31 3PX 0.00035 + 32 3PY 0.00000 0.00198 + 33 3PZ 0.00000 0.00000 0.00094 + 34 4 H 1S 0.00000 0.00050 0.00000 0.37595 + 35 2S 0.00000 0.00004 0.00000 0.08859 0.05256 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00000 0.00000 -0.00002 0.00001 0.00123 + 40 2S 0.00000 0.00000 -0.00017 0.00123 0.00404 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 6 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00253 + 45 2S 0.00000 0.00001 0.00002 -0.00253 -0.00546 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00017 + 36 37 38 39 40 + 36 3PX 0.00035 + 37 3PY 0.00000 0.00198 + 38 3PZ 0.00000 0.00000 0.00094 + 39 5 H 1S 0.00000 0.00000 0.00000 0.37595 + 40 2S 0.00000 0.00001 0.00002 0.08859 0.05256 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 -0.00002 -0.00278 -0.01154 + 45 2S 0.00000 0.00000 -0.00017 -0.01154 -0.01478 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00050 0.00004 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 3PX 0.00035 + 42 3PY 0.00000 0.00198 + 43 3PZ 0.00000 0.00000 0.00094 + 44 6 H 1S 0.00000 0.00050 0.00000 0.37595 + 45 2S 0.00000 0.00004 0.00000 0.08859 0.05256 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00035 + 47 3PY 0.00000 0.00198 + 48 3PZ 0.00000 0.00000 0.00094 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99862 0.99931 0.99931 0.00000 + 2 2S 0.66237 0.33118 0.33118 0.00000 + 3 3S 0.44610 0.22305 0.22305 0.00000 + 4 4PX 0.51495 0.25747 0.25747 0.00000 + 5 4PY 0.69360 0.34680 0.34680 0.00000 + 6 4PZ 0.75860 0.37930 0.37930 0.00000 + 7 5PX 0.46028 0.23014 0.23014 0.00000 + 8 5PY 0.27075 0.13537 0.13537 0.00000 + 9 5PZ 0.23238 0.11619 0.11619 0.00000 + 10 6D 0 0.01257 0.00628 0.00628 0.00000 + 11 6D+1 0.01427 0.00714 0.00714 0.00000 + 12 6D-1 0.02937 0.01468 0.01468 0.00000 + 13 6D+2 0.00376 0.00188 0.00188 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99862 0.99931 0.99931 0.00000 + 16 2S 0.66237 0.33118 0.33118 0.00000 + 17 3S 0.44610 0.22305 0.22305 0.00000 + 18 4PX 0.51495 0.25747 0.25747 0.00000 + 19 4PY 0.69360 0.34680 0.34680 0.00000 + 20 4PZ 0.75860 0.37930 0.37930 0.00000 + 21 5PX 0.46028 0.23014 0.23014 0.00000 + 22 5PY 0.27075 0.13537 0.13537 0.00000 + 23 5PZ 0.23238 0.11619 0.11619 0.00000 + 24 6D 0 0.01257 0.00628 0.00628 0.00000 + 25 6D+1 0.01427 0.00714 0.00714 0.00000 + 26 6D-1 0.02937 0.01468 0.01468 0.00000 + 27 6D+2 0.00376 0.00188 0.00188 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.75166 0.37583 0.37583 0.00000 + 30 2S 0.16750 0.08375 0.08375 0.00000 + 31 3PX 0.00525 0.00263 0.00263 0.00000 + 32 3PY 0.01759 0.00880 0.00880 0.00000 + 33 3PZ 0.00919 0.00460 0.00460 0.00000 + 34 4 H 1S 0.75166 0.37583 0.37583 0.00000 + 35 2S 0.16750 0.08375 0.08375 0.00000 + 36 3PX 0.00525 0.00263 0.00263 0.00000 + 37 3PY 0.01759 0.00880 0.00880 0.00000 + 38 3PZ 0.00919 0.00460 0.00460 0.00000 + 39 5 H 1S 0.75166 0.37583 0.37583 0.00000 + 40 2S 0.16750 0.08375 0.08375 0.00000 + 41 3PX 0.00525 0.00263 0.00263 0.00000 + 42 3PY 0.01759 0.00880 0.00880 0.00000 + 43 3PZ 0.00919 0.00460 0.00460 0.00000 + 44 6 H 1S 0.75166 0.37583 0.37583 0.00000 + 45 2S 0.16750 0.08375 0.08375 0.00000 + 46 3PX 0.00525 0.00263 0.00263 0.00000 + 47 3PY 0.01759 0.00880 0.00880 0.00000 + 48 3PZ 0.00919 0.00460 0.00460 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.592206 0.733032 0.411559 0.411559 -0.025372 -0.025372 + 2 C 0.733032 4.592206 -0.025372 -0.025372 0.411559 0.411559 + 3 H 0.411559 -0.025372 0.608970 -0.039422 -0.011114 0.006574 + 4 H 0.411559 -0.025372 -0.039422 0.608970 0.006574 -0.011114 + 5 H -0.025372 0.411559 -0.011114 0.006574 0.608970 -0.039422 + 6 H -0.025372 0.411559 0.006574 -0.011114 -0.039422 0.608970 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.097612 0.000000 + 2 C -0.097612 0.000000 + 3 H 0.048806 0.000000 + 4 H 0.048806 0.000000 + 5 H 0.048806 0.000000 + 6 H 0.048806 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 82.6472 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.5604 YY= -12.3653 ZZ= -12.0943 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.2204 YY= 0.9747 ZZ= 1.2457 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.5627 YYYY= -26.3477 ZZZZ= -67.1567 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.9990 XXZZ= -14.9900 YYZZ= -13.1029 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.480036011623D+02 KE= 7.789489351860D+01 + Symmetry AG KE= 3.756460136580D+01 + Symmetry B1G KE= 1.035661243793D-33 + Symmetry B2G KE= 1.634697444635D-32 + Symmetry B3G KE= 2.052217002347D+00 + Symmetry AU KE= 1.612610303895D-33 + Symmetry B1U KE= 3.452528123661D+01 + Symmetry B2U KE= 1.819691441187D+00 + Symmetry B3U KE= 1.933102472658D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.235922 16.018779 + 2 (B1U)--O -11.234217 16.035970 + 3 (AG)--O -1.032744 1.511725 + 4 (B1U)--O -0.789236 1.226670 + 5 (B2U)--O -0.637338 0.909846 + 6 (AG)--O -0.585835 1.251796 + 7 (B3G)--O -0.500396 1.026109 + 8 (B3U)--O -0.375637 0.966551 + 9 (B2G)--V 0.169336 0.987479 + 10 (AG)--V 0.203833 0.594015 + 11 (B2U)--V 0.232369 0.575844 + 12 (B1U)--V 0.237567 0.696230 + 13 (B3G)--V 0.303699 0.566687 + 14 (B1U)--V 0.465552 0.855022 + 15 (AG)--V 0.579186 1.165667 + 16 (B2U)--V 0.608973 1.277433 + 17 (B3U)--V 0.687672 1.813216 + 18 (AG)--V 0.709318 1.526700 + 19 (B1U)--V 0.782684 1.989312 + 20 (B2G)--V 0.808297 2.254440 + 21 (B2U)--V 0.859571 1.883539 + 22 (B3G)--V 0.933523 2.374226 + 23 (B1U)--V 0.975797 2.396909 + 24 (AG)--V 1.008860 2.054609 + 25 (B1G)--V 1.131130 1.651483 + 26 (B1U)--V 1.237214 2.104201 + 27 (B3G)--V 1.239487 1.766887 + 28 (B3U)--V 1.264500 1.892228 + 29 (AU)--V 1.294554 1.769553 + 30 (AG)--V 1.596928 2.182524 + 31 (B3G)--V 1.742987 2.198902 + 32 (B2U)--V 1.756857 2.265066 + 33 (B2G)--V 1.815384 2.314265 + 34 (AG)--V 1.851258 2.430425 + 35 (B1U)--V 1.863592 2.657541 + 36 (B2U)--V 1.907773 2.454494 + 37 (B1G)--V 1.965299 2.355097 + 38 (B3U)--V 1.983251 2.489232 + 39 (B2G)--V 2.233490 2.771044 + 40 (B1U)--V 2.256732 3.646468 + 41 (AU)--V 2.364861 2.817934 + 42 (B3G)--V 2.439192 3.695772 + 43 (AG)--V 2.513200 3.156922 + 44 (B1U)--V 2.649501 3.695892 + 45 (AG)--V 2.698883 4.018704 + 46 (B2U)--V 2.818291 4.668519 + 47 (B1U)--V 3.115446 4.563027 + 48 (B3G)--V 3.402885 4.518952 + Total kinetic energy from orbitals= 7.789489351860D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:43:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H4\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1 + .08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1. + 08577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\ + \Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0400755\MP2=-78.3146462\MP + 3=-78.3399814\PUHF=-78.0400755\PMP2-0=-78.3146462\MP4SDQ=-78.3438551\C + CSD=-78.34485\CCSD(T)=-78.3545823\RMSD=2.642e-09\PG=D02H [C2"(C1.C1),S + G(H4)]\\@ + + + Make no judgements where you have no compassion. + -- Anne McCaffrey + Job cpu time: 0 days 0 hours 1 minutes 22.1 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:43:04 2019. diff --git a/Ref/Molecules/g09/C2H6.out b/Ref/Molecules/g09/C2H6.out new file mode 100644 index 0000000..c93345a --- /dev/null +++ b/Ref/Molecules/g09/C2H6.out @@ -0,0 +1,2824 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H6.inp + Output=C2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39805.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39806. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:43:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 AA + H 1 AH 2 HAA + H 1 AH 2 HAA 3 120. 0 + H 1 AH 2 HAA 3 -120. 0 + H 2 AH 1 HAA 3 180. 0 + H 2 AH 1 HAA 6 120. 0 + H 2 AH 1 HAA 6 -120. 0 + Variables: + AA 1.53004 + AH 1.09485 + HAA 111.37414 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.530036 + 3 1 0 1.019544 0.000000 -0.399024 + 4 1 0 -0.509772 -0.882951 -0.399024 + 5 1 0 -0.509772 0.882951 -0.399024 + 6 1 0 -1.019544 0.000000 1.929061 + 7 1 0 0.509772 -0.882951 1.929061 + 8 1 0 0.509772 0.882951 1.929061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530036 0.000000 + 3 H 1.094847 2.181913 0.000000 + 4 H 1.094847 2.181913 1.765902 0.000000 + 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 + 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 + 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 + 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 + 6 7 8 + 6 H 0.000000 + 7 H 1.765902 0.000000 + 8 H 1.765902 1.765902 0.000000 + Stoichiometry C2H6 + Framework group D3D[C3(C.C),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.765018 + 2 6 0 0.000000 0.000000 -0.765018 + 3 1 0 0.000000 1.019544 1.164042 + 4 1 0 -0.882951 -0.509772 1.164042 + 5 1 0 0.882951 -0.509772 1.164042 + 6 1 0 0.000000 -1.019544 -1.164042 + 7 1 0 -0.882951 0.509772 -1.164042 + 8 1 0 0.882951 0.509772 -1.164042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 + Leave Link 202 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.926659236075 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.926659236075 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.926659236075 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.926659236075 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.926659236075 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.926659236075 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 25 S 3 bf 49 - 49 -1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 26 S 1 bf 50 - 50 -1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 27 P 1 bf 51 - 53 -1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 28 S 3 bf 54 - 54 1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 29 S 1 bf 55 - 55 1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 30 P 1 bf 56 - 58 1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of BG symmetry. + There are 10 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of BU symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 10 symmetry adapted basis functions of BG symmetry. + There are 10 symmetry adapted basis functions of AU symmetry. + There are 19 symmetry adapted basis functions of BU symmetry. + 58 basis functions, 108 primitive gaussians, 60 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 42.1422241030 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 58 RedAO= T EigKep= 8.08D-03 NBF= 19 10 10 19 + NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 10 19 + Leave Link 302 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -79.4977204862926 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) + (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) + (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) + (A1G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) + (EG) (EG) (EU) (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2361534. + IVT= 30690 IEndB= 30690 NGot= 33554432 MDV= 32776247 + LenX= 32776247 LenY= 32772206 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -79.0594383820183 + DIIS: error= 5.95D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.0594383820183 IErMin= 1 ErrMin= 5.95D-02 + ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-01 BMatP= 1.73D-01 + IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.604 Goal= None Shift= 0.000 + GapD= 0.604 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.58D-03 MaxDP=1.18D-01 OVMax= 1.38D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -79.2027749897053 Delta-E= -0.143336607687 Rises=F Damp=F + DIIS: error= 2.50D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2027749897053 IErMin= 2 ErrMin= 2.50D-02 + ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.73D-01 + IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 + Coeff-Com: 0.276D+00 0.724D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.207D+00 0.793D+00 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=2.47D-03 MaxDP=3.16D-02 DE=-1.43D-01 OVMax= 5.55D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -79.2338917900349 Delta-E= -0.031116800330 Rises=F Damp=F + DIIS: error= 4.00D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2338917900349 IErMin= 3 ErrMin= 4.00D-03 + ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 3.18D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 + Coeff-Com: -0.309D-01 0.774D-01 0.954D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.297D-01 0.743D-01 0.955D+00 + Gap= 0.670 Goal= None Shift= 0.000 + RMSDP=4.08D-04 MaxDP=6.09D-03 DE=-3.11D-02 OVMax= 9.26D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -79.2348805345772 Delta-E= -0.000988744542 Rises=F Damp=F + DIIS: error= 8.56D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2348805345772 IErMin= 4 ErrMin= 8.56D-04 + ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 8.29D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 + Coeff-Com: 0.101D-02-0.295D-01-0.156D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.999D-03-0.292D-01-0.154D+00 0.118D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=9.01D-05 MaxDP=8.62D-04 DE=-9.89D-04 OVMax= 2.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -79.2349053489636 Delta-E= -0.000024814386 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -79.2349053489636 IErMin= 5 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: 0.111D-02-0.944D-03-0.240D-01-0.139D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.111D-02-0.943D-03-0.240D-01-0.139D+00 0.116D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=2.06D-04 DE=-2.48D-05 OVMax= 5.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -79.2349063023713 Delta-E= -0.000000953408 Rises=F Damp=F + DIIS: error= 9.81D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -79.2349063023713 IErMin= 6 ErrMin= 9.81D-06 + ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 3.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01 + Coeff: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=2.88D-06 MaxDP=2.47D-05 DE=-9.53D-07 OVMax= 4.69D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -79.2349063081709 Delta-E= -0.000000005800 Rises=F Damp=F + DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -79.2349063081709 IErMin= 7 ErrMin= 4.17D-07 + ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 2.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00 + Coeff: 0.123D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=1.09D-06 DE=-5.80D-09 OVMax= 1.37D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -79.2349063081865 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 4.37D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -79.2349063081865 IErMin= 8 ErrMin= 4.37D-08 + ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-14 BMatP= 9.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01 + Coeff-Com: -0.146D+00 0.113D+01 + Coeff: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01 + Coeff: -0.146D+00 0.113D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=6.73D-09 MaxDP=5.68D-08 DE=-1.57D-11 OVMax= 1.19D-07 + + SCF Done: E(ROHF) = -79.2349063082 A.U. after 8 cycles + NFock= 8 Conv=0.67D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.907514686800D+01 PE=-2.679078262290D+02 EE= 6.745554894983D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 4.29D-05 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 4.29D-05 + Range of M.O.s used for correlation: 3 58 + NBasis= 58 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49 + Singles contribution to E2= -0.1372746500D-14 + Leave Link 801 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33306961 + LASXX= 139337 LTotXX= 139337 LenRXX= 289241 + LTotAB= 149904 MaxLAS= 290080 LenRXY= 0 + NonZer= 428578 LenScr= 1179648 LnRSAI= 290080 + LnScr1= 786432 LExtra= 0 Total= 2545401 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33306961 + LASXX= 139337 LTotXX= 139337 LenRXX= 254274 + LTotAB= 114937 MaxLAS= 290080 LenRXY= 0 + NonZer= 393611 LenScr= 1179648 LnRSAI= 290080 + LnScr1= 786432 LExtra= 0 Total= 2510434 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1110870572D-01 E2= -0.3131176341D-01 + alpha-beta T2 = 0.8054911804D-01 E2= -0.2397068559D+00 + beta-beta T2 = 0.1110870572D-01 E2= -0.3131176341D-01 + ANorm= 0.1050126911D+01 + E2 = -0.3023303828D+00 EUMP2 = -0.79537236690942D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79234906308D+02 E(PMP2)= -0.79537236691D+02 + Leave Link 804 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2290634. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.37711845D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9474455D-02 conv= 1.00D-05. + RLE energy= -0.2970456729 + E3= -0.32333115D-01 EROMP3= -0.79569569806D+02 + E4(SDQ)= -0.41717992D-02 ROMP4(SDQ)= -0.79573741605D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29695165 E(Corr)= -79.531857961 + NORM(A)= 0.10482896D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3696056D-01 conv= 1.00D-05. + RLE energy= -0.3018655625 + DE(Corr)= -0.32873768 E(CORR)= -79.563643984 Delta=-3.18D-02 + NORM(A)= 0.10498342D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8917143D-01 conv= 1.00D-05. + RLE energy= -0.3274565835 + DE(Corr)= -0.32990906 E(CORR)= -79.564815373 Delta=-1.17D-03 + NORM(A)= 0.10595971D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3315922D-01 conv= 1.00D-05. + RLE energy= -0.3422235292 + DE(Corr)= -0.33619823 E(CORR)= -79.571104537 Delta=-6.29D-03 + NORM(A)= 0.10665472D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9349645D-02 conv= 1.00D-05. + RLE energy= -0.3398119607 + DE(Corr)= -0.34010081 E(CORR)= -79.575007116 Delta=-3.90D-03 + NORM(A)= 0.10654270D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2260900D-03 conv= 1.00D-05. + RLE energy= -0.3394107393 + DE(Corr)= -0.33950677 E(CORR)= -79.574413076 Delta= 5.94D-04 + NORM(A)= 0.10652403D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2465652D-04 conv= 1.00D-05. + RLE energy= -0.3394109697 + DE(Corr)= -0.33941023 E(CORR)= -79.574316538 Delta= 9.65D-05 + NORM(A)= 0.10652404D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0304962D-04 conv= 1.00D-05. + RLE energy= -0.3394102555 + DE(Corr)= -0.33941065 E(CORR)= -79.574316958 Delta=-4.21D-07 + NORM(A)= 0.10652398D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5030293D-05 conv= 1.00D-05. + RLE energy= -0.3394102067 + DE(Corr)= -0.33941014 E(CORR)= -79.574316450 Delta= 5.08D-07 + NORM(A)= 0.10652399D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.9783887D-06 conv= 1.00D-05. + RLE energy= -0.3394102219 + DE(Corr)= -0.33941022 E(CORR)= -79.574316528 Delta=-7.79D-08 + NORM(A)= 0.10652399D+01 + CI/CC converged in 10 iterations to DelEn=-7.79D-08 Conv= 1.00D-07 ErrA1= 6.98D-06 Conv= 1.00D-05 + Largest amplitude= 3.47D-02 + Time for triples= 74.26 seconds. + T4(CCSD)= -0.84724202D-02 + T5(CCSD)= 0.16166190D-03 + CCSD(T)= -0.79582627286D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 79.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) + (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) + (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) + (A1G) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) + (EG) (EG) (EU) (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353 + Alpha occ. eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 + Alpha virt. eigenvalues -- 0.18638 0.23499 0.25487 0.25487 0.28563 + Alpha virt. eigenvalues -- 0.28563 0.39750 0.59042 0.59042 0.60921 + Alpha virt. eigenvalues -- 0.69175 0.69175 0.84375 0.89122 0.89122 + Alpha virt. eigenvalues -- 0.89354 0.89354 0.91505 0.95425 1.12633 + Alpha virt. eigenvalues -- 1.12633 1.22668 1.46087 1.46087 1.55993 + Alpha virt. eigenvalues -- 1.69229 1.70095 1.87517 1.88064 1.88064 + Alpha virt. eigenvalues -- 1.92849 1.92849 1.94961 1.94961 1.95865 + Alpha virt. eigenvalues -- 2.08421 2.08421 2.32536 2.33069 2.44495 + Alpha virt. eigenvalues -- 2.44495 2.54487 2.54487 2.75140 2.76486 + Alpha virt. eigenvalues -- 2.87770 2.87770 2.94188 2.94188 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O + Eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353 + 1 1 C 1S 0.70517 0.70527 -0.14122 -0.12092 0.00000 + 2 2S 0.01313 0.01322 0.27564 0.24782 0.00000 + 3 3S -0.00515 -0.00822 0.18018 0.14653 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30146 + 6 4PZ 0.00008 0.00020 -0.06848 0.12146 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.13510 + 9 5PZ -0.00023 0.00132 -0.02614 0.05746 0.00000 + 10 6D 0 -0.00031 0.00002 0.01599 -0.01450 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00222 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01275 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.70517 -0.70527 -0.14122 0.12092 0.00000 + 16 2S 0.01313 -0.01322 0.27564 -0.24782 0.00000 + 17 3S -0.00515 0.00822 0.18018 -0.14653 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.30146 + 20 4PZ -0.00008 0.00020 0.06848 0.12146 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.13510 + 23 5PZ 0.00023 0.00132 0.02614 0.05746 0.00000 + 24 6D 0 -0.00031 -0.00002 0.01599 0.01450 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00222 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.01275 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00004 0.00016 0.11653 0.16091 0.24015 + 30 2S 0.00096 0.00078 0.01153 0.02879 0.08137 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00029 0.00031 -0.01597 -0.01871 -0.01391 + 33 3PZ 0.00005 0.00011 -0.00669 -0.00488 -0.00797 + 34 4 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007 + 35 2S 0.00096 0.00078 0.01153 0.02879 -0.04069 + 36 3PX -0.00025 -0.00027 0.01383 0.01621 -0.00983 + 37 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313 + 38 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399 + 39 5 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007 + 40 2S 0.00096 0.00078 0.01153 0.02879 -0.04069 + 41 3PX 0.00025 0.00027 -0.01383 -0.01621 0.00983 + 42 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313 + 43 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399 + 44 6 H 1S -0.00004 -0.00016 0.11653 -0.16091 -0.24015 + 45 2S 0.00096 -0.00078 0.01153 -0.02879 -0.08137 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY -0.00029 0.00031 0.01597 -0.01871 -0.01391 + 48 3PZ -0.00005 0.00011 0.00669 -0.00488 -0.00797 + 49 7 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007 + 50 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069 + 51 3PX -0.00025 0.00027 0.01383 -0.01621 0.00983 + 52 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313 + 53 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399 + 54 8 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007 + 55 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069 + 56 3PX 0.00025 -0.00027 -0.01383 0.01621 -0.00983 + 57 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313 + 58 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399 + 6 7 8 9 10 + (EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V + Eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 0.18638 + 1 1 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009 + 2 2S 0.00000 -0.04157 0.00000 0.00000 0.04255 + 3 3S 0.00000 -0.05345 0.00000 0.00000 1.49467 + 4 4PX 0.30146 0.00000 0.00000 0.29918 0.00000 + 5 4PY 0.00000 0.00000 0.29918 0.00000 0.00000 + 6 4PZ 0.00000 0.40323 0.00000 0.00000 0.10392 + 7 5PX 0.13510 0.00000 0.00000 0.14570 0.00000 + 8 5PY 0.00000 0.00000 0.14570 0.00000 0.00000 + 9 5PZ 0.00000 0.19208 0.00000 0.00000 0.41330 + 10 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262 + 11 6D+1 -0.00222 0.00000 0.00000 0.02672 0.00000 + 12 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000 + 14 6D-2 -0.01275 0.00000 0.00000 -0.01906 0.00000 + 15 2 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009 + 16 2S 0.00000 -0.04157 0.00000 0.00000 0.04255 + 17 3S 0.00000 -0.05345 0.00000 0.00000 1.49467 + 18 4PX 0.30146 0.00000 0.00000 -0.29918 0.00000 + 19 4PY 0.00000 0.00000 -0.29918 0.00000 0.00000 + 20 4PZ 0.00000 -0.40323 0.00000 0.00000 -0.10392 + 21 5PX 0.13510 0.00000 0.00000 -0.14570 0.00000 + 22 5PY 0.00000 0.00000 -0.14570 0.00000 0.00000 + 23 5PZ 0.00000 -0.19208 0.00000 0.00000 -0.41330 + 24 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262 + 25 6D+1 0.00222 0.00000 0.00000 0.02672 0.00000 + 26 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000 + 28 6D-2 0.01275 0.00000 0.00000 -0.01906 0.00000 + 29 3 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648 + 30 2S 0.00000 0.05457 0.14693 0.00000 -0.67799 + 31 3PX 0.00880 0.00000 0.00000 0.00983 0.00000 + 32 3PY 0.00000 -0.00997 -0.01154 0.00000 0.00914 + 33 3PZ 0.00000 0.00671 -0.00986 0.00000 0.00455 + 34 4 H 1S -0.20797 0.11222 -0.14107 -0.24434 -0.00648 + 35 2S -0.07047 0.05457 -0.07346 -0.12724 -0.67799 + 36 3PX -0.00823 0.00863 -0.00925 -0.00619 -0.00792 + 37 3PY -0.00983 0.00498 0.00449 -0.00925 -0.00457 + 38 3PZ 0.00690 0.00671 0.00493 0.00854 0.00455 + 39 5 H 1S 0.20797 0.11222 -0.14107 0.24434 -0.00648 + 40 2S 0.07047 0.05457 -0.07346 0.12724 -0.67799 + 41 3PX -0.00823 -0.00863 0.00925 -0.00619 0.00792 + 42 3PY 0.00983 0.00498 0.00449 0.00925 -0.00457 + 43 3PZ -0.00690 0.00671 0.00493 -0.00854 0.00455 + 44 6 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648 + 45 2S 0.00000 0.05457 0.14693 0.00000 -0.67799 + 46 3PX 0.00880 0.00000 0.00000 -0.00983 0.00000 + 47 3PY 0.00000 0.00997 0.01154 0.00000 -0.00914 + 48 3PZ 0.00000 -0.00671 0.00986 0.00000 -0.00455 + 49 7 H 1S -0.20797 0.11222 -0.14107 0.24434 -0.00648 + 50 2S -0.07047 0.05457 -0.07346 0.12724 -0.67799 + 51 3PX -0.00823 0.00863 -0.00925 0.00619 -0.00792 + 52 3PY 0.00983 -0.00498 -0.00449 -0.00925 0.00457 + 53 3PZ -0.00690 -0.00671 -0.00493 0.00854 -0.00455 + 54 8 H 1S 0.20797 0.11222 -0.14107 -0.24434 -0.00648 + 55 2S 0.07047 0.05457 -0.07346 -0.12724 -0.67799 + 56 3PX -0.00823 -0.00863 0.00925 0.00619 0.00792 + 57 3PY -0.00983 -0.00498 -0.00449 0.00925 0.00457 + 58 3PZ 0.00690 -0.00671 -0.00493 -0.00854 -0.00455 + 11 12 13 14 15 + (A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V + Eigenvalues -- 0.23499 0.25487 0.25487 0.28563 0.28563 + 1 1 C 1S -0.09802 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.05219 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.91630 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.22169 0.00000 0.00000 0.19926 + 5 4PY 0.00000 0.00000 -0.22169 -0.19926 0.00000 + 6 4PZ 0.03238 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.84189 0.00000 0.00000 1.29321 + 8 5PY 0.00000 0.00000 -0.84189 -1.29321 0.00000 + 9 5PZ 0.04339 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.01035 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00194 0.00000 0.00000 0.01807 + 12 6D-1 0.00000 0.00000 -0.00194 -0.01807 0.00000 + 13 6D+2 0.00000 0.00000 0.01666 0.01033 0.00000 + 14 6D-2 0.00000 -0.01666 0.00000 0.00000 -0.01033 + 15 2 C 1S 0.09802 0.00000 0.00000 0.00000 0.00000 + 16 2S -0.05219 0.00000 0.00000 0.00000 0.00000 + 17 3S -1.91630 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.22169 0.00000 0.00000 -0.19926 + 19 4PY 0.00000 0.00000 -0.22169 0.19926 0.00000 + 20 4PZ 0.03238 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.84189 0.00000 0.00000 -1.29321 + 22 5PY 0.00000 0.00000 -0.84189 1.29321 0.00000 + 23 5PZ 0.04339 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.01035 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 -0.00194 0.00000 0.00000 0.01807 + 26 6D-1 0.00000 0.00000 0.00194 -0.01807 0.00000 + 27 6D+2 0.00000 0.00000 -0.01666 0.01033 0.00000 + 28 6D-2 0.00000 0.01666 0.00000 0.00000 -0.01033 + 29 3 H 1S -0.00339 0.00000 0.03024 0.03414 0.00000 + 30 2S -0.79539 0.00000 1.44606 1.59870 0.00000 + 31 3PX 0.00000 -0.00400 0.00000 0.00000 0.00017 + 32 3PY 0.01334 0.00000 -0.02074 -0.01728 0.00000 + 33 3PZ 0.00070 0.00000 -0.00628 -0.01669 0.00000 + 34 4 H 1S -0.00339 0.02619 -0.01512 -0.01707 0.02957 + 35 2S -0.79539 1.25233 -0.72303 -0.79935 1.38452 + 36 3PX -0.01155 0.01456 -0.01071 -0.00741 0.01300 + 37 3PY -0.00667 0.01071 -0.00218 -0.00445 0.00741 + 38 3PZ 0.00070 -0.00544 0.00314 0.00834 -0.01445 + 39 5 H 1S -0.00339 -0.02619 -0.01512 -0.01707 -0.02957 + 40 2S -0.79539 -1.25233 -0.72303 -0.79935 -1.38452 + 41 3PX 0.01155 0.01456 0.01071 0.00741 0.01300 + 42 3PY -0.00667 -0.01071 -0.00218 -0.00445 -0.00741 + 43 3PZ 0.00070 0.00544 0.00314 0.00834 0.01445 + 44 6 H 1S 0.00339 0.00000 -0.03024 0.03414 0.00000 + 45 2S 0.79539 0.00000 -1.44606 1.59870 0.00000 + 46 3PX 0.00000 -0.00400 0.00000 0.00000 -0.00017 + 47 3PY 0.01334 0.00000 -0.02074 0.01728 0.00000 + 48 3PZ 0.00070 0.00000 -0.00628 0.01669 0.00000 + 49 7 H 1S 0.00339 0.02619 0.01512 -0.01707 -0.02957 + 50 2S 0.79539 1.25233 0.72303 -0.79935 -1.38452 + 51 3PX 0.01155 0.01456 0.01071 -0.00741 -0.01300 + 52 3PY -0.00667 -0.01071 -0.00218 0.00445 0.00741 + 53 3PZ 0.00070 0.00544 0.00314 -0.00834 -0.01445 + 54 8 H 1S 0.00339 -0.02619 0.01512 -0.01707 0.02957 + 55 2S 0.79539 -1.25233 0.72303 -0.79935 1.38452 + 56 3PX -0.01155 0.01456 -0.01071 0.00741 -0.01300 + 57 3PY -0.00667 0.01071 -0.00218 0.00445 -0.00741 + 58 3PZ 0.00070 -0.00544 0.00314 -0.00834 0.01445 + 16 17 18 19 20 + (A2U)--V (EU)--V (EU)--V (A1G)--V (EG)--V + Eigenvalues -- 0.39750 0.59042 0.59042 0.60921 0.69175 + 1 1 C 1S 0.05110 0.00000 0.00000 -0.00537 0.00000 + 2 2S -0.00450 0.00000 0.00000 0.13793 0.00000 + 3 3S -1.47587 0.00000 0.00000 0.38920 0.00000 + 4 4PX 0.00000 -0.10492 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.10492 0.00000 -0.31204 + 6 4PZ 0.26017 0.00000 0.00000 -0.46661 0.00000 + 7 5PX 0.00000 0.47907 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.47907 0.00000 1.47189 + 9 5PZ 2.23532 0.00000 0.00000 0.88966 0.00000 + 10 6D 0 -0.00480 0.00000 0.00000 0.10329 0.00000 + 11 6D+1 0.00000 -0.09374 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.09374 0.00000 -0.01480 + 13 6D+2 0.00000 0.00000 -0.09571 0.00000 0.11193 + 14 6D-2 0.00000 0.09571 0.00000 0.00000 0.00000 + 15 2 C 1S -0.05110 0.00000 0.00000 -0.00537 0.00000 + 16 2S 0.00450 0.00000 0.00000 0.13793 0.00000 + 17 3S 1.47587 0.00000 0.00000 0.38920 0.00000 + 18 4PX 0.00000 -0.10492 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10492 0.00000 0.31204 + 20 4PZ 0.26017 0.00000 0.00000 0.46661 0.00000 + 21 5PX 0.00000 0.47907 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.47907 0.00000 -1.47189 + 23 5PZ 2.23532 0.00000 0.00000 -0.88966 0.00000 + 24 6D 0 0.00480 0.00000 0.00000 0.10329 0.00000 + 25 6D+1 0.00000 0.09374 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.09374 0.00000 -0.01480 + 27 6D+2 0.00000 0.00000 0.09571 0.00000 0.11193 + 28 6D-2 0.00000 -0.09571 0.00000 0.00000 0.00000 + 29 3 H 1S -0.06928 0.00000 0.58353 -0.21206 -0.50986 + 30 2S -0.47430 0.00000 -0.20611 0.00936 -0.11111 + 31 3PX 0.00000 0.03175 0.00000 0.00000 0.00000 + 32 3PY -0.00071 0.00000 0.03238 -0.00045 -0.00712 + 33 3PZ 0.00346 0.00000 0.05379 0.00775 0.06710 + 34 4 H 1S -0.06928 0.50536 -0.29177 -0.21206 0.25493 + 35 2S -0.47430 -0.17850 0.10306 0.00936 0.05556 + 36 3PX 0.00062 -0.01635 0.02777 0.00039 -0.02371 + 37 3PY 0.00036 -0.02777 -0.01572 0.00022 0.03394 + 38 3PZ 0.00346 0.04658 -0.02689 0.00775 -0.03355 + 39 5 H 1S -0.06928 -0.50536 -0.29177 -0.21206 0.25493 + 40 2S -0.47430 0.17850 0.10306 0.00936 0.05556 + 41 3PX -0.00062 -0.01635 -0.02777 -0.00039 0.02371 + 42 3PY 0.00036 0.02777 -0.01572 0.00022 0.03394 + 43 3PZ 0.00346 -0.04658 -0.02689 0.00775 -0.03355 + 44 6 H 1S 0.06928 0.00000 -0.58353 -0.21206 -0.50986 + 45 2S 0.47430 0.00000 0.20611 0.00936 -0.11111 + 46 3PX 0.00000 0.03175 0.00000 0.00000 0.00000 + 47 3PY -0.00071 0.00000 0.03238 0.00045 0.00712 + 48 3PZ 0.00346 0.00000 0.05379 -0.00775 -0.06710 + 49 7 H 1S 0.06928 0.50536 0.29177 -0.21206 0.25493 + 50 2S 0.47430 -0.17850 -0.10306 0.00936 0.05556 + 51 3PX -0.00062 -0.01635 -0.02777 0.00039 -0.02371 + 52 3PY 0.00036 0.02777 -0.01572 -0.00022 -0.03394 + 53 3PZ 0.00346 -0.04658 -0.02689 -0.00775 0.03355 + 54 8 H 1S 0.06928 -0.50536 0.29177 -0.21206 0.25493 + 55 2S 0.47430 0.17850 -0.10306 0.00936 0.05556 + 56 3PX 0.00062 -0.01635 0.02777 -0.00039 0.02371 + 57 3PY 0.00036 -0.02777 -0.01572 -0.00022 -0.03394 + 58 3PZ 0.00346 0.04658 -0.02689 -0.00775 0.03355 + 21 22 23 24 25 + (EG)--V (A2U)--V (EU)--V (EU)--V (EG)--V + Eigenvalues -- 0.69175 0.84375 0.89122 0.89122 0.89354 + 1 1 C 1S 0.00000 -0.03979 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.41426 0.00000 0.00000 0.00000 + 3 3S 0.00000 -1.44795 0.00000 0.00000 0.00000 + 4 4PX -0.31204 0.00000 -0.62651 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.62651 -0.57203 + 6 4PZ 0.00000 -0.66691 0.00000 0.00000 0.00000 + 7 5PX 1.47189 0.00000 1.33066 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 1.33066 1.17787 + 9 5PZ 0.00000 2.02440 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 -0.23092 0.00000 0.00000 0.00000 + 11 6D+1 -0.01480 0.00000 0.20914 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.20914 0.08384 + 13 6D+2 0.00000 0.00000 0.00000 -0.15016 -0.22381 + 14 6D-2 0.11193 0.00000 -0.15016 0.00000 0.00000 + 15 2 C 1S 0.00000 0.03979 0.00000 0.00000 0.00000 + 16 2S 0.00000 -0.41426 0.00000 0.00000 0.00000 + 17 3S 0.00000 1.44795 0.00000 0.00000 0.00000 + 18 4PX 0.31204 0.00000 -0.62651 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.62651 0.57203 + 20 4PZ 0.00000 -0.66691 0.00000 0.00000 0.00000 + 21 5PX -1.47189 0.00000 1.33066 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 1.33066 -1.17787 + 23 5PZ 0.00000 2.02440 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.23092 0.00000 0.00000 0.00000 + 25 6D+1 -0.01480 0.00000 -0.20914 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.20914 0.08384 + 27 6D+2 0.00000 0.00000 0.00000 0.15016 -0.22381 + 28 6D-2 0.11193 0.00000 0.15016 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.16891 0.00000 0.08237 0.31893 + 30 2S 0.00000 -0.27394 0.00000 -1.28129 -1.14454 + 31 3PX 0.04763 0.00000 -0.02705 0.00000 0.00000 + 32 3PY 0.00000 0.01057 0.00000 0.19052 0.16647 + 33 3PZ 0.00000 -0.05739 0.00000 0.06089 0.10404 + 34 4 H 1S 0.44155 -0.16891 -0.07134 -0.04119 -0.15946 + 35 2S 0.09623 -0.27394 1.10963 0.64065 0.57227 + 36 3PX 0.00657 -0.00916 0.13613 0.09421 0.10427 + 37 3PY -0.02371 -0.00529 0.09421 0.02734 -0.01414 + 38 3PZ -0.05811 -0.05739 -0.05273 -0.03044 -0.05202 + 39 5 H 1S -0.44155 -0.16891 0.07134 -0.04119 -0.15946 + 40 2S -0.09623 -0.27394 -1.10963 0.64065 0.57227 + 41 3PX 0.00657 0.00916 0.13613 -0.09421 -0.10427 + 42 3PY 0.02371 -0.00529 -0.09421 0.02734 -0.01414 + 43 3PZ 0.05811 -0.05739 0.05273 -0.03044 -0.05202 + 44 6 H 1S 0.00000 0.16891 0.00000 -0.08237 0.31893 + 45 2S 0.00000 0.27394 0.00000 1.28129 -1.14454 + 46 3PX -0.04763 0.00000 -0.02705 0.00000 0.00000 + 47 3PY 0.00000 0.01057 0.00000 0.19052 -0.16647 + 48 3PZ 0.00000 -0.05739 0.00000 0.06089 -0.10404 + 49 7 H 1S -0.44155 0.16891 -0.07134 0.04119 -0.15946 + 50 2S -0.09623 0.27394 1.10963 -0.64065 0.57227 + 51 3PX -0.00657 0.00916 0.13613 -0.09421 0.10427 + 52 3PY -0.02371 -0.00529 -0.09421 0.02734 0.01414 + 53 3PZ -0.05811 -0.05739 0.05273 -0.03044 0.05202 + 54 8 H 1S 0.44155 0.16891 0.07134 0.04119 -0.15946 + 55 2S 0.09623 0.27394 -1.10963 -0.64065 0.57227 + 56 3PX -0.00657 -0.00916 0.13613 0.09421 -0.10427 + 57 3PY 0.02371 -0.00529 0.09421 0.02734 0.01414 + 58 3PZ 0.05811 -0.05739 -0.05273 -0.03044 0.05202 + 26 27 28 29 30 + (EG)--V (A1G)--V (A2U)--V (EU)--V (EU)--V + Eigenvalues -- 0.89354 0.91505 0.95425 1.12633 1.12633 + 1 1 C 1S 0.00000 0.04542 0.05657 0.00000 0.00000 + 2 2S 0.00000 -0.48394 -0.64182 0.00000 0.00000 + 3 3S 0.00000 1.01699 0.72587 0.00000 0.00000 + 4 4PX -0.57203 0.00000 0.00000 0.05949 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.05949 + 6 4PZ 0.00000 -0.37086 -0.25081 0.00000 0.00000 + 7 5PX 1.17787 0.00000 0.00000 0.04183 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04183 + 9 5PZ 0.00000 0.39794 1.09384 0.00000 0.00000 + 10 6D 0 0.00000 -0.11013 -0.13125 0.00000 0.00000 + 11 6D+1 0.08384 0.00000 0.00000 0.34366 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.34366 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.19606 + 14 6D-2 -0.22381 0.00000 0.00000 0.19606 0.00000 + 15 2 C 1S 0.00000 0.04542 -0.05657 0.00000 0.00000 + 16 2S 0.00000 -0.48394 0.64182 0.00000 0.00000 + 17 3S 0.00000 1.01699 -0.72587 0.00000 0.00000 + 18 4PX 0.57203 0.00000 0.00000 0.05949 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.05949 + 20 4PZ 0.00000 0.37086 -0.25081 0.00000 0.00000 + 21 5PX -1.17787 0.00000 0.00000 0.04183 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.04183 + 23 5PZ 0.00000 -0.39794 1.09384 0.00000 0.00000 + 24 6D 0 0.00000 -0.11013 0.13125 0.00000 0.00000 + 25 6D+1 0.08384 0.00000 0.00000 -0.34366 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.34366 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.19606 + 28 6D-2 -0.22381 0.00000 0.00000 -0.19606 0.00000 + 29 3 H 1S 0.00000 0.36035 0.35041 0.00000 -0.09062 + 30 2S 0.00000 -0.43237 -0.73078 0.00000 -0.01291 + 31 3PX -0.07434 0.00000 0.00000 0.22380 0.00000 + 32 3PY 0.00000 0.14934 0.15709 0.00000 -0.07896 + 33 3PZ 0.00000 0.02292 0.02403 0.00000 0.16490 + 34 4 H 1S -0.27620 0.36035 0.35041 0.07848 0.04531 + 35 2S 0.99120 -0.43237 -0.73078 0.01118 0.00646 + 36 3PX 0.10627 -0.12933 -0.13605 -0.00327 -0.13110 + 37 3PY 0.10427 -0.07467 -0.07855 -0.13110 0.14811 + 38 3PZ -0.09011 0.02292 0.02403 -0.14281 -0.08245 + 39 5 H 1S 0.27620 0.36035 0.35041 -0.07848 0.04531 + 40 2S -0.99120 -0.43237 -0.73078 -0.01118 0.00646 + 41 3PX 0.10627 0.12933 0.13605 -0.00327 0.13110 + 42 3PY -0.10427 -0.07467 -0.07855 0.13110 0.14811 + 43 3PZ 0.09011 0.02292 0.02403 0.14281 -0.08245 + 44 6 H 1S 0.00000 0.36035 -0.35041 0.00000 0.09062 + 45 2S 0.00000 -0.43237 0.73078 0.00000 0.01291 + 46 3PX 0.07434 0.00000 0.00000 0.22380 0.00000 + 47 3PY 0.00000 -0.14934 0.15709 0.00000 -0.07896 + 48 3PZ 0.00000 -0.02292 0.02403 0.00000 0.16490 + 49 7 H 1S 0.27620 0.36035 -0.35041 0.07848 -0.04531 + 50 2S -0.99120 -0.43237 0.73078 0.01118 -0.00646 + 51 3PX -0.10627 -0.12933 0.13605 -0.00327 0.13110 + 52 3PY 0.10427 0.07467 -0.07855 0.13110 0.14811 + 53 3PZ -0.09011 -0.02292 0.02403 0.14281 -0.08245 + 54 8 H 1S -0.27620 0.36035 -0.35041 -0.07848 -0.04531 + 55 2S 0.99120 -0.43237 0.73078 -0.01118 -0.00646 + 56 3PX -0.10627 0.12933 -0.13605 -0.00327 -0.13110 + 57 3PY -0.10427 0.07467 -0.07855 -0.13110 0.14811 + 58 3PZ 0.09011 -0.02292 0.02403 -0.14281 -0.08245 + 31 32 33 34 35 + (A1G)--V (EG)--V (EG)--V (A2U)--V (A1U)--V + Eigenvalues -- 1.22668 1.46087 1.46087 1.55993 1.69229 + 1 1 C 1S -0.06450 0.00000 0.00000 -0.14167 0.00000 + 2 2S -1.29987 0.00000 0.00000 -1.49616 0.00000 + 3 3S 2.85061 0.00000 0.00000 6.23511 0.00000 + 4 4PX 0.00000 0.00000 -0.07316 0.00000 0.00000 + 5 4PY 0.00000 -0.07316 0.00000 0.00000 0.00000 + 6 4PZ 0.12355 0.00000 0.00000 -0.09835 0.00000 + 7 5PX 0.00000 0.00000 0.87811 0.00000 0.00000 + 8 5PY 0.00000 0.87811 0.00000 0.00000 0.00000 + 9 5PZ 0.48471 0.00000 0.00000 -1.75987 0.00000 + 10 6D 0 -0.11334 0.00000 0.00000 0.13056 0.00000 + 11 6D+1 0.00000 0.00000 -0.27337 0.00000 0.00000 + 12 6D-1 0.00000 -0.27337 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 -0.24255 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 -0.24255 0.00000 0.00000 + 15 2 C 1S -0.06450 0.00000 0.00000 0.14167 0.00000 + 16 2S -1.29987 0.00000 0.00000 1.49616 0.00000 + 17 3S 2.85061 0.00000 0.00000 -6.23511 0.00000 + 18 4PX 0.00000 0.00000 0.07316 0.00000 0.00000 + 19 4PY 0.00000 0.07316 0.00000 0.00000 0.00000 + 20 4PZ -0.12355 0.00000 0.00000 -0.09835 0.00000 + 21 5PX 0.00000 0.00000 -0.87811 0.00000 0.00000 + 22 5PY 0.00000 -0.87811 0.00000 0.00000 0.00000 + 23 5PZ -0.48471 0.00000 0.00000 -1.75987 0.00000 + 24 6D 0 -0.11334 0.00000 0.00000 -0.13056 0.00000 + 25 6D+1 0.00000 0.00000 -0.27337 0.00000 0.00000 + 26 6D-1 0.00000 -0.27337 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 -0.24255 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 -0.24255 0.00000 0.00000 + 29 3 H 1S -0.43692 -0.26373 0.00000 -0.62533 0.00000 + 30 2S -0.51452 -0.28435 0.00000 -0.29192 0.00000 + 31 3PX 0.00000 0.00000 -0.03179 0.00000 0.42736 + 32 3PY 0.03293 0.15537 0.00000 0.01445 0.00000 + 33 3PZ -0.01345 -0.37735 0.00000 0.06020 0.00000 + 34 4 H 1S -0.43692 0.13187 0.22840 -0.62533 0.00000 + 35 2S -0.51452 0.14217 0.24625 -0.29192 0.00000 + 36 3PX -0.02852 0.08104 0.10858 -0.01251 -0.21368 + 37 3PY -0.01647 0.01500 0.08104 -0.00723 0.37010 + 38 3PZ -0.01345 0.18867 0.32679 0.06020 0.00000 + 39 5 H 1S -0.43692 0.13187 -0.22840 -0.62533 0.00000 + 40 2S -0.51452 0.14217 -0.24625 -0.29192 0.00000 + 41 3PX 0.02852 -0.08104 0.10858 0.01251 -0.21368 + 42 3PY -0.01647 0.01500 -0.08104 -0.00723 -0.37010 + 43 3PZ -0.01345 0.18867 -0.32679 0.06020 0.00000 + 44 6 H 1S -0.43692 -0.26373 0.00000 0.62533 0.00000 + 45 2S -0.51452 -0.28435 0.00000 0.29192 0.00000 + 46 3PX 0.00000 0.00000 0.03179 0.00000 0.42736 + 47 3PY -0.03293 -0.15537 0.00000 0.01445 0.00000 + 48 3PZ 0.01345 0.37735 0.00000 0.06020 0.00000 + 49 7 H 1S -0.43692 0.13187 -0.22840 0.62533 0.00000 + 50 2S -0.51452 0.14217 -0.24625 0.29192 0.00000 + 51 3PX -0.02852 0.08104 -0.10858 0.01251 -0.21368 + 52 3PY 0.01647 -0.01500 0.08104 -0.00723 -0.37010 + 53 3PZ 0.01345 -0.18867 0.32679 0.06020 0.00000 + 54 8 H 1S -0.43692 0.13187 0.22840 0.62533 0.00000 + 55 2S -0.51452 0.14217 0.24625 0.29192 0.00000 + 56 3PX 0.02852 -0.08104 -0.10858 -0.01251 -0.21368 + 57 3PY 0.01647 -0.01500 -0.08104 -0.00723 0.37010 + 58 3PZ 0.01345 -0.18867 -0.32679 0.06020 0.00000 + 36 37 38 39 40 + (A2G)--V (A1G)--V (EG)--V (EG)--V (EU)--V + Eigenvalues -- 1.70095 1.87517 1.88064 1.88064 1.92849 + 1 1 C 1S 0.00000 -0.00295 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.39812 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.00603 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.01630 0.05818 + 5 4PY 0.00000 0.00000 -0.01630 0.00000 0.00000 + 6 4PZ 0.00000 -0.37267 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.17314 -0.16300 + 8 5PY 0.00000 0.00000 1.17314 0.00000 0.00000 + 9 5PZ 0.00000 0.66763 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 -0.56593 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.07190 0.44849 + 12 6D-1 0.00000 0.00000 0.07190 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.56439 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.56439 -0.15079 + 15 2 C 1S 0.00000 -0.00295 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.39812 0.00000 0.00000 0.00000 + 17 3S 0.00000 -0.00603 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.01630 0.05818 + 19 4PY 0.00000 0.00000 0.01630 0.00000 0.00000 + 20 4PZ 0.00000 0.37267 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -1.17314 -0.16300 + 22 5PY 0.00000 0.00000 -1.17314 0.00000 0.00000 + 23 5PZ 0.00000 -0.66763 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 -0.56593 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.07190 -0.44849 + 26 6D-1 0.00000 0.00000 0.07190 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.56439 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 -0.56439 0.15079 + 29 3 H 1S 0.00000 -0.16958 -0.67239 0.00000 0.00000 + 30 2S 0.00000 0.03240 -0.14948 0.00000 0.00000 + 31 3PX 0.42769 0.00000 0.00000 -0.19680 0.07477 + 32 3PY 0.00000 -0.03654 -0.27243 0.00000 0.00000 + 33 3PZ 0.00000 -0.20538 0.16739 0.00000 0.00000 + 34 4 H 1S 0.00000 -0.16958 0.33619 0.58231 0.20078 + 35 2S 0.00000 0.03240 0.07474 0.12946 -0.23429 + 36 3PX -0.21384 0.03164 -0.03275 -0.25352 0.06783 + 37 3PY 0.37039 0.01827 -0.21571 -0.03275 -0.00401 + 38 3PZ 0.00000 -0.20538 -0.08369 -0.14496 0.47551 + 39 5 H 1S 0.00000 -0.16958 0.33619 -0.58231 -0.20078 + 40 2S 0.00000 0.03240 0.07474 -0.12946 0.23429 + 41 3PX -0.21384 -0.03164 0.03275 -0.25352 0.06783 + 42 3PY -0.37039 0.01827 -0.21571 0.03275 0.00401 + 43 3PZ 0.00000 -0.20538 -0.08369 0.14496 -0.47551 + 44 6 H 1S 0.00000 -0.16958 -0.67239 0.00000 0.00000 + 45 2S 0.00000 0.03240 -0.14948 0.00000 0.00000 + 46 3PX -0.42769 0.00000 0.00000 0.19680 0.07477 + 47 3PY 0.00000 0.03654 0.27243 0.00000 0.00000 + 48 3PZ 0.00000 0.20538 -0.16739 0.00000 0.00000 + 49 7 H 1S 0.00000 -0.16958 0.33619 -0.58231 0.20078 + 50 2S 0.00000 0.03240 0.07474 -0.12946 -0.23429 + 51 3PX 0.21384 0.03164 -0.03275 0.25352 0.06783 + 52 3PY 0.37039 -0.01827 0.21571 -0.03275 0.00401 + 53 3PZ 0.00000 0.20538 0.08369 -0.14496 -0.47551 + 54 8 H 1S 0.00000 -0.16958 0.33619 0.58231 -0.20078 + 55 2S 0.00000 0.03240 0.07474 0.12946 0.23429 + 56 3PX 0.21384 -0.03164 0.03275 0.25352 0.06783 + 57 3PY -0.37039 -0.01827 0.21571 0.03275 -0.00401 + 58 3PZ 0.00000 0.20538 0.08369 0.14496 0.47551 + 41 42 43 44 45 + (EU)--V (EU)--V (EU)--V (A2U)--V (EG)--V + Eigenvalues -- 1.92849 1.94961 1.94961 1.95865 2.08421 + 1 1 C 1S 0.00000 0.00000 0.00000 0.04491 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.22368 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.48632 0.00000 + 4 4PX 0.00000 -0.13116 0.00000 0.00000 0.00000 + 5 4PY -0.05818 0.00000 -0.13116 0.00000 0.18410 + 6 4PZ 0.00000 0.00000 0.00000 0.46394 0.00000 + 7 5PX 0.00000 0.62286 0.00000 0.00000 0.00000 + 8 5PY 0.16300 0.00000 0.62286 0.00000 0.85007 + 9 5PZ 0.00000 0.00000 0.00000 1.67687 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.39458 0.00000 + 11 6D+1 0.00000 0.22960 0.00000 0.00000 0.00000 + 12 6D-1 -0.44849 0.00000 0.22960 0.00000 -0.44226 + 13 6D+2 0.15079 0.00000 -0.24433 0.00000 0.38194 + 14 6D-2 0.00000 -0.24433 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 -0.04491 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.22368 0.00000 + 17 3S 0.00000 0.00000 0.00000 1.48632 0.00000 + 18 4PX 0.00000 -0.13116 0.00000 0.00000 0.00000 + 19 4PY -0.05818 0.00000 -0.13116 0.00000 -0.18410 + 20 4PZ 0.00000 0.00000 0.00000 0.46394 0.00000 + 21 5PX 0.00000 0.62286 0.00000 0.00000 0.00000 + 22 5PY 0.16300 0.00000 0.62286 0.00000 -0.85007 + 23 5PZ 0.00000 0.00000 0.00000 1.67687 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.39458 0.00000 + 25 6D+1 0.00000 -0.22960 0.00000 0.00000 0.00000 + 26 6D-1 0.44849 0.00000 -0.22960 0.00000 -0.44226 + 27 6D+2 -0.15079 0.00000 0.24433 0.00000 0.38194 + 28 6D-2 0.00000 0.24433 0.00000 0.00000 0.00000 + 29 3 H 1S 0.23184 0.00000 -0.40200 -0.06771 0.04502 + 30 2S -0.27054 0.00000 -0.14479 -0.18854 -0.42611 + 31 3PX 0.00000 -0.34870 0.00000 0.00000 0.00000 + 32 3PY -0.06552 0.00000 -0.37632 0.06686 0.02805 + 33 3PZ 0.54907 0.00000 0.14900 -0.41565 0.19634 + 34 4 H 1S -0.11592 0.34814 0.20100 -0.06771 -0.02251 + 35 2S 0.13527 0.12539 0.07239 -0.18854 0.21306 + 36 3PX 0.00401 -0.36942 -0.01196 -0.05790 0.26814 + 37 3PY -0.07246 -0.01196 -0.35561 -0.03343 -0.43638 + 38 3PZ -0.27454 -0.12904 -0.07450 -0.41565 -0.09817 + 39 5 H 1S -0.11592 -0.34814 0.20100 -0.06771 -0.02251 + 40 2S 0.13527 -0.12539 0.07239 -0.18854 0.21306 + 41 3PX -0.00401 -0.36942 0.01196 0.05790 -0.26814 + 42 3PY -0.07246 0.01196 -0.35561 -0.03343 -0.43638 + 43 3PZ -0.27454 0.12904 -0.07450 -0.41565 -0.09817 + 44 6 H 1S -0.23184 0.00000 0.40200 0.06771 0.04502 + 45 2S 0.27054 0.00000 0.14479 0.18854 -0.42611 + 46 3PX 0.00000 -0.34870 0.00000 0.00000 0.00000 + 47 3PY -0.06552 0.00000 -0.37632 0.06686 -0.02805 + 48 3PZ 0.54907 0.00000 0.14900 -0.41565 -0.19634 + 49 7 H 1S 0.11592 0.34814 -0.20100 0.06771 -0.02251 + 50 2S -0.13527 0.12539 -0.07239 0.18854 0.21306 + 51 3PX -0.00401 -0.36942 0.01196 0.05790 0.26814 + 52 3PY -0.07246 0.01196 -0.35561 -0.03343 0.43638 + 53 3PZ -0.27454 0.12904 -0.07450 -0.41565 0.09817 + 54 8 H 1S 0.11592 -0.34814 -0.20100 0.06771 -0.02251 + 55 2S -0.13527 -0.12539 -0.07239 0.18854 0.21306 + 56 3PX 0.00401 -0.36942 -0.01196 -0.05790 -0.26814 + 57 3PY -0.07246 -0.01196 -0.35561 -0.03343 0.43638 + 58 3PZ -0.27454 -0.12904 -0.07450 -0.41565 0.09817 + 46 47 48 49 50 + (EG)--V (A2U)--V (A1G)--V (EU)--V (EU)--V + Eigenvalues -- 2.08421 2.32536 2.33069 2.44495 2.44495 + 1 1 C 1S 0.00000 -0.03740 -0.00834 0.00000 0.00000 + 2 2S 0.00000 0.29460 0.03958 0.00000 0.00000 + 3 3S 0.00000 0.74235 0.46848 0.00000 0.00000 + 4 4PX 0.18410 0.00000 0.00000 -0.35673 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.35673 + 6 4PZ 0.00000 -0.38053 0.25481 0.00000 0.00000 + 7 5PX 0.85007 0.00000 0.00000 -0.38327 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.38327 + 9 5PZ 0.00000 -0.22597 0.50017 0.00000 0.00000 + 10 6D 0 0.00000 1.11313 0.46401 0.00000 0.00000 + 11 6D+1 -0.44226 0.00000 0.00000 -0.41011 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.41011 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.61244 + 14 6D-2 0.38194 0.00000 0.00000 -0.61244 0.00000 + 15 2 C 1S 0.00000 0.03740 -0.00834 0.00000 0.00000 + 16 2S 0.00000 -0.29460 0.03958 0.00000 0.00000 + 17 3S 0.00000 -0.74235 0.46848 0.00000 0.00000 + 18 4PX -0.18410 0.00000 0.00000 -0.35673 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.35673 + 20 4PZ 0.00000 -0.38053 -0.25481 0.00000 0.00000 + 21 5PX -0.85007 0.00000 0.00000 -0.38327 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.38327 + 23 5PZ 0.00000 -0.22597 -0.50017 0.00000 0.00000 + 24 6D 0 0.00000 -1.11313 0.46401 0.00000 0.00000 + 25 6D+1 -0.44226 0.00000 0.00000 0.41011 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.41011 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.61244 + 28 6D-2 0.38194 0.00000 0.00000 0.61244 0.00000 + 29 3 H 1S 0.00000 0.06760 -0.05868 0.00000 -0.10701 + 30 2S 0.00000 -0.06857 -0.12009 0.00000 -0.34177 + 31 3PX -0.59119 0.00000 0.00000 0.63086 0.00000 + 32 3PY 0.00000 0.18734 0.27143 0.00000 0.33640 + 33 3PZ 0.00000 -0.30296 -0.46004 0.00000 -0.07899 + 34 4 H 1S -0.03899 0.06760 -0.05868 -0.09268 0.05351 + 35 2S 0.36902 -0.06857 -0.12009 -0.29598 0.17088 + 36 3PX -0.12676 -0.16224 -0.23506 -0.09458 0.41884 + 37 3PY 0.26814 -0.09367 -0.13571 -0.41884 -0.38905 + 38 3PZ -0.17004 -0.30296 -0.46004 -0.06841 0.03950 + 39 5 H 1S 0.03899 0.06760 -0.05868 0.09268 0.05351 + 40 2S -0.36902 -0.06857 -0.12009 0.29598 0.17088 + 41 3PX -0.12676 0.16224 0.23506 -0.09458 -0.41884 + 42 3PY -0.26814 -0.09367 -0.13571 0.41884 -0.38905 + 43 3PZ 0.17004 -0.30296 -0.46004 0.06841 0.03950 + 44 6 H 1S 0.00000 -0.06760 -0.05868 0.00000 0.10701 + 45 2S 0.00000 0.06857 -0.12009 0.00000 0.34177 + 46 3PX 0.59119 0.00000 0.00000 0.63086 0.00000 + 47 3PY 0.00000 0.18734 -0.27143 0.00000 0.33640 + 48 3PZ 0.00000 -0.30296 0.46004 0.00000 -0.07899 + 49 7 H 1S 0.03899 -0.06760 -0.05868 -0.09268 -0.05351 + 50 2S -0.36902 0.06857 -0.12009 -0.29598 -0.17088 + 51 3PX 0.12676 0.16224 -0.23506 -0.09458 -0.41884 + 52 3PY 0.26814 -0.09367 0.13571 0.41884 -0.38905 + 53 3PZ -0.17004 -0.30296 0.46004 0.06841 0.03950 + 54 8 H 1S -0.03899 -0.06760 -0.05868 0.09268 -0.05351 + 55 2S 0.36902 0.06857 -0.12009 0.29598 -0.17088 + 56 3PX 0.12676 -0.16224 0.23506 -0.09458 0.41884 + 57 3PY -0.26814 -0.09367 0.13571 -0.41884 -0.38905 + 58 3PZ 0.17004 -0.30296 0.46004 -0.06841 0.03950 + 51 52 53 54 55 + (EG)--V (EG)--V (A2U)--V (A1G)--V (EG)--V + Eigenvalues -- 2.54487 2.54487 2.75140 2.76486 2.87770 + 1 1 C 1S 0.00000 0.00000 -0.02256 -0.02823 0.00000 + 2 2S 0.00000 0.00000 0.84750 1.01991 0.00000 + 3 3S 0.00000 0.00000 0.61032 0.91852 0.00000 + 4 4PX 0.00000 -0.63978 0.00000 0.00000 0.00000 + 5 4PY -0.63978 0.00000 0.00000 0.00000 0.70299 + 6 4PZ 0.00000 0.00000 0.66766 0.40552 0.00000 + 7 5PX 0.00000 -0.07886 0.00000 0.00000 0.00000 + 8 5PY -0.07886 0.00000 0.00000 0.00000 0.70373 + 9 5PZ 0.00000 0.00000 0.71734 0.23685 0.00000 + 10 6D 0 0.00000 0.00000 -0.56418 -0.44968 0.00000 + 11 6D+1 0.00000 0.40004 0.00000 0.00000 0.00000 + 12 6D-1 0.40004 0.00000 0.00000 0.00000 1.14467 + 13 6D+2 0.69377 0.00000 0.00000 0.00000 -0.33201 + 14 6D-2 0.00000 0.69377 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.02256 -0.02823 0.00000 + 16 2S 0.00000 0.00000 -0.84750 1.01991 0.00000 + 17 3S 0.00000 0.00000 -0.61032 0.91852 0.00000 + 18 4PX 0.00000 0.63978 0.00000 0.00000 0.00000 + 19 4PY 0.63978 0.00000 0.00000 0.00000 -0.70299 + 20 4PZ 0.00000 0.00000 0.66766 -0.40552 0.00000 + 21 5PX 0.00000 0.07886 0.00000 0.00000 0.00000 + 22 5PY 0.07886 0.00000 0.00000 0.00000 -0.70373 + 23 5PZ 0.00000 0.00000 0.71734 -0.23685 0.00000 + 24 6D 0 0.00000 0.00000 0.56418 -0.44968 0.00000 + 25 6D+1 0.00000 0.40004 0.00000 0.00000 0.00000 + 26 6D-1 0.40004 0.00000 0.00000 0.00000 1.14467 + 27 6D+2 0.69377 0.00000 0.00000 0.00000 -0.33201 + 28 6D-2 0.00000 0.69377 0.00000 0.00000 0.00000 + 29 3 H 1S 0.38631 0.00000 -0.54022 -0.55089 -0.93055 + 30 2S 0.20091 0.00000 -0.34937 -0.20561 -0.38797 + 31 3PX 0.00000 -0.38596 0.00000 0.00000 0.00000 + 32 3PY -0.43242 0.00000 0.62155 0.58096 0.82618 + 33 3PZ -0.55015 0.00000 0.22603 0.29272 -0.02776 + 34 4 H 1S -0.19315 -0.33455 -0.54022 -0.55089 0.46527 + 35 2S -0.10045 -0.17399 -0.34937 -0.20561 0.19399 + 36 3PX -0.02012 -0.42080 -0.53828 -0.50313 0.48062 + 37 3PY -0.39758 -0.02012 -0.31077 -0.29048 -0.00627 + 38 3PZ 0.27507 0.47644 0.22603 0.29272 0.01388 + 39 5 H 1S -0.19315 0.33455 -0.54022 -0.55089 0.46527 + 40 2S -0.10045 0.17399 -0.34937 -0.20561 0.19399 + 41 3PX 0.02012 -0.42080 0.53828 0.50313 -0.48062 + 42 3PY -0.39758 0.02012 -0.31077 -0.29048 -0.00627 + 43 3PZ 0.27507 -0.47644 0.22603 0.29272 0.01388 + 44 6 H 1S 0.38631 0.00000 0.54022 -0.55089 -0.93055 + 45 2S 0.20091 0.00000 0.34937 -0.20561 -0.38797 + 46 3PX 0.00000 0.38596 0.00000 0.00000 0.00000 + 47 3PY 0.43242 0.00000 0.62155 -0.58096 -0.82618 + 48 3PZ 0.55015 0.00000 0.22603 -0.29272 0.02776 + 49 7 H 1S -0.19315 0.33455 0.54022 -0.55089 0.46527 + 50 2S -0.10045 0.17399 0.34937 -0.20561 0.19399 + 51 3PX -0.02012 0.42080 0.53828 -0.50313 0.48062 + 52 3PY 0.39758 -0.02012 -0.31077 0.29048 0.00627 + 53 3PZ -0.27507 0.47644 0.22603 -0.29272 -0.01388 + 54 8 H 1S -0.19315 -0.33455 0.54022 -0.55089 0.46527 + 55 2S -0.10045 -0.17399 0.34937 -0.20561 0.19399 + 56 3PX 0.02012 0.42080 -0.53828 0.50313 -0.48062 + 57 3PY 0.39758 0.02012 -0.31077 0.29048 0.00627 + 58 3PZ -0.27507 -0.47644 0.22603 -0.29272 -0.01388 + 56 57 58 + (EG)--V (EU)--V (EU)--V + Eigenvalues -- 2.87770 2.94188 2.94188 + 1 1 C 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4PX 0.70299 -0.92417 0.00000 + 5 4PY 0.00000 0.00000 -0.92417 + 6 4PZ 0.00000 0.00000 0.00000 + 7 5PX 0.70373 -0.75766 0.00000 + 8 5PY 0.00000 0.00000 -0.75766 + 9 5PZ 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 + 11 6D+1 1.14467 -0.49809 0.00000 + 12 6D-1 0.00000 0.00000 -0.49809 + 13 6D+2 0.00000 0.00000 1.06397 + 14 6D-2 -0.33201 1.06397 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 + 18 4PX -0.70299 -0.92417 0.00000 + 19 4PY 0.00000 0.00000 -0.92417 + 20 4PZ 0.00000 0.00000 0.00000 + 21 5PX -0.70373 -0.75766 0.00000 + 22 5PY 0.00000 0.00000 -0.75766 + 23 5PZ 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 + 25 6D+1 1.14467 0.49809 0.00000 + 26 6D-1 0.00000 0.00000 0.49809 + 27 6D+2 0.00000 0.00000 -1.06397 + 28 6D-2 -0.33201 -1.06397 0.00000 + 29 3 H 1S 0.00000 0.00000 1.14994 + 30 2S 0.00000 0.00000 0.54026 + 31 3PX -0.28376 -0.12606 0.00000 + 32 3PY 0.00000 0.00000 -0.82333 + 33 3PZ 0.00000 0.00000 -0.46118 + 34 4 H 1S 0.80588 -0.99587 -0.57497 + 35 2S 0.33600 -0.46788 -0.27013 + 36 3PX 0.54870 -0.64901 -0.30193 + 37 3PY 0.48062 -0.30193 -0.30038 + 38 3PZ 0.02404 0.39939 0.23059 + 39 5 H 1S -0.80588 0.99587 -0.57497 + 40 2S -0.33600 0.46788 -0.27013 + 41 3PX 0.54870 -0.64901 0.30193 + 42 3PY -0.48062 0.30193 -0.30038 + 43 3PZ -0.02404 -0.39939 0.23059 + 44 6 H 1S 0.00000 0.00000 -1.14994 + 45 2S 0.00000 0.00000 -0.54026 + 46 3PX 0.28376 -0.12606 0.00000 + 47 3PY 0.00000 0.00000 -0.82333 + 48 3PZ 0.00000 0.00000 -0.46118 + 49 7 H 1S -0.80588 -0.99587 0.57497 + 50 2S -0.33600 -0.46788 0.27013 + 51 3PX -0.54870 -0.64901 0.30193 + 52 3PY 0.48062 0.30193 -0.30038 + 53 3PZ 0.02404 -0.39939 0.23059 + 54 8 H 1S 0.80588 0.99587 0.57497 + 55 2S 0.33600 0.46788 0.27013 + 56 3PX -0.54870 -0.64901 -0.30193 + 57 3PY -0.48062 -0.30193 -0.30038 + 58 3PZ -0.02404 0.39939 0.23059 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02946 + 2 2S -0.05095 0.13947 + 3 3S -0.05342 0.08803 0.05689 + 4 4PX 0.00000 0.00000 0.00000 0.18039 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18039 + 6 4PZ 0.00145 -0.00554 -0.01610 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08432 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08432 + 9 5PZ 0.00049 -0.00094 -0.00657 0.00000 0.00000 + 10 6D 0 -0.00114 0.00196 0.00224 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00732 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00732 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00955 + 14 6D-2 0.00000 0.00000 0.00000 -0.00955 0.00000 + 15 2 C 1S 0.00542 -0.00967 -0.00639 0.00000 0.00000 + 16 2S -0.00967 0.01629 0.01561 0.00000 0.00000 + 17 3S -0.00639 0.01561 0.01381 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00137 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00137 + 20 4PZ -0.03053 0.06574 0.05169 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00286 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00286 + 23 5PZ -0.01253 0.02945 0.02338 0.00000 0.00000 + 24 6D 0 -0.00468 0.00915 0.00649 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00866 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00866 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00186 + 28 6D-2 0.00000 0.00000 0.00000 -0.00186 0.00000 + 29 3 H 1S -0.03409 0.06734 0.03858 0.00000 0.15680 + 30 2S -0.00304 0.00807 0.00337 0.00000 0.06849 + 31 3PX 0.00000 0.00000 0.00000 0.00559 0.00000 + 32 3PY 0.00479 -0.00862 -0.00509 0.00000 -0.00764 + 33 3PZ 0.00175 -0.00333 -0.00228 0.00000 -0.00535 + 34 4 H 1S -0.03409 0.06734 0.03858 -0.13580 -0.07840 + 35 2S -0.00304 0.00807 0.00337 -0.05931 -0.03424 + 36 3PX -0.00414 0.00746 0.00441 -0.00433 -0.00573 + 37 3PY -0.00239 0.00431 0.00255 -0.00573 0.00229 + 38 3PZ 0.00175 -0.00333 -0.00228 0.00464 0.00268 + 39 5 H 1S -0.03409 0.06734 0.03858 0.13580 -0.07840 + 40 2S -0.00304 0.00807 0.00337 0.05931 -0.03424 + 41 3PX 0.00414 -0.00746 -0.00441 -0.00433 0.00573 + 42 3PY -0.00239 0.00431 0.00255 0.00573 0.00229 + 43 3PZ 0.00175 -0.00333 -0.00228 -0.00464 0.00268 + 44 6 H 1S 0.00460 -0.01242 -0.00858 0.00000 0.01201 + 45 2S 0.00282 -0.00622 -0.00506 0.00000 0.01943 + 46 3PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 47 3PY 0.00017 -0.00065 -0.00040 0.00000 -0.00074 + 48 3PZ -0.00041 0.00091 0.00085 0.00000 0.00055 + 49 7 H 1S 0.00460 -0.01242 -0.00858 0.01041 -0.00601 + 50 2S 0.00282 -0.00622 -0.00506 0.01682 -0.00971 + 51 3PX 0.00015 -0.00056 -0.00035 -0.00063 0.00020 + 52 3PY -0.00009 0.00032 0.00020 0.00020 -0.00040 + 53 3PZ -0.00041 0.00091 0.00085 0.00047 -0.00027 + 54 8 H 1S 0.00460 -0.01242 -0.00858 -0.01041 -0.00601 + 55 2S 0.00282 -0.00622 -0.00506 -0.01682 -0.00971 + 56 3PX -0.00015 0.00056 0.00035 -0.00063 -0.00020 + 57 3PY -0.00009 0.00032 0.00020 -0.00020 -0.00040 + 58 3PZ -0.00041 0.00091 0.00085 -0.00047 -0.00027 + 6 7 8 9 10 + 6 4PZ 0.18204 + 7 5PX 0.00000 0.03948 + 8 5PY 0.00000 0.00000 0.03948 + 9 5PZ 0.08622 0.00000 0.00000 0.04088 + 10 6D 0 -0.01403 0.00000 0.00000 -0.00657 0.00123 + 11 6D+1 0.00000 0.00359 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00359 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00450 0.00000 0.00000 + 14 6D-2 0.00000 -0.00450 0.00000 0.00000 0.00000 + 15 2 C 1S 0.03053 0.00000 0.00000 0.01253 -0.00468 + 16 2S -0.06574 0.00000 0.00000 -0.02945 0.00915 + 17 3S -0.05169 0.00000 0.00000 -0.02338 0.00649 + 18 4PX 0.00000 -0.00286 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00286 0.00000 0.00000 + 20 4PZ -0.15253 0.00000 0.00000 -0.07226 0.01050 + 21 5PX 0.00000 -0.00298 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00298 0.00000 0.00000 + 23 5PZ -0.07226 0.00000 0.00000 -0.03428 0.00491 + 24 6D 0 -0.01050 0.00000 0.00000 -0.00491 0.00081 + 25 6D+1 0.00000 0.00419 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00419 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00105 0.00000 0.00000 + 28 6D-2 0.00000 -0.00105 0.00000 0.00000 0.00000 + 29 3 H 1S 0.05682 0.00000 0.07355 0.02775 -0.00358 + 30 2S 0.02471 0.00000 0.03240 0.01184 -0.00175 + 31 3PX 0.00000 0.00262 0.00000 0.00000 0.00000 + 32 3PY -0.00520 0.00000 -0.00356 -0.00257 0.00029 + 33 3PZ 0.00257 0.00000 -0.00251 0.00118 -0.00022 + 34 4 H 1S 0.05682 -0.06370 -0.03677 0.02775 -0.00358 + 35 2S 0.02471 -0.02806 -0.01620 0.01184 -0.00175 + 36 3PX 0.00450 -0.00201 -0.00268 0.00223 -0.00025 + 37 3PY 0.00260 -0.00268 0.00108 0.00129 -0.00015 + 38 3PZ 0.00257 0.00218 0.00126 0.00118 -0.00022 + 39 5 H 1S 0.05682 0.06370 -0.03677 0.02775 -0.00358 + 40 2S 0.02471 0.02806 -0.01620 0.01184 -0.00175 + 41 3PX -0.00450 -0.00201 0.00268 -0.00223 0.00025 + 42 3PY 0.00260 0.00268 0.00108 0.00129 -0.00015 + 43 3PZ 0.00257 -0.00218 0.00126 0.00118 -0.00022 + 44 6 H 1S 0.01773 0.00000 0.00866 0.00926 0.00109 + 45 2S 0.01772 0.00000 0.01041 0.00853 -0.00091 + 46 3PX 0.00000 -0.00024 0.00000 0.00000 0.00000 + 47 3PY 0.00065 0.00000 -0.00020 0.00042 0.00025 + 48 3PZ -0.00376 0.00000 0.00036 -0.00174 0.00036 + 49 7 H 1S 0.01773 0.00750 -0.00433 0.00926 0.00109 + 50 2S 0.01772 0.00902 -0.00521 0.00853 -0.00091 + 51 3PX 0.00057 -0.00021 -0.00002 0.00037 0.00022 + 52 3PY -0.00033 -0.00002 -0.00023 -0.00021 -0.00013 + 53 3PZ -0.00376 0.00031 -0.00018 -0.00174 0.00036 + 54 8 H 1S 0.01773 -0.00750 -0.00433 0.00926 0.00109 + 55 2S 0.01772 -0.00902 -0.00521 0.00853 -0.00091 + 56 3PX -0.00057 -0.00021 0.00002 -0.00037 -0.00022 + 57 3PY -0.00033 0.00002 -0.00023 -0.00021 -0.00013 + 58 3PZ -0.00376 -0.00031 -0.00018 -0.00174 0.00036 + 11 12 13 14 15 + 11 6D+1 0.00072 + 12 6D-1 0.00000 0.00072 + 13 6D+2 0.00000 -0.00048 0.00053 + 14 6D-2 -0.00048 0.00000 0.00000 0.00053 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02946 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.05095 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05342 + 18 4PX -0.00866 0.00000 0.00000 0.00186 0.00000 + 19 4PY 0.00000 -0.00866 0.00186 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00145 + 21 5PX -0.00419 0.00000 0.00000 0.00105 0.00000 + 22 5PY 0.00000 -0.00419 0.00105 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00049 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00114 + 25 6D+1 0.00071 0.00000 0.00000 -0.00054 0.00000 + 26 6D-1 0.00000 0.00071 -0.00054 0.00000 0.00000 + 27 6D+2 0.00000 -0.00054 0.00020 0.00000 0.00000 + 28 6D-2 -0.00054 0.00000 0.00000 0.00020 0.00000 + 29 3 H 1S 0.00000 0.00701 -0.00844 0.00000 0.00460 + 30 2S 0.00000 0.00375 -0.00384 0.00000 0.00282 + 31 3PX 0.00024 0.00000 0.00000 -0.00030 0.00000 + 32 3PY 0.00000 -0.00028 0.00040 0.00000 -0.00017 + 33 3PZ 0.00000 -0.00025 0.00029 0.00000 0.00041 + 34 4 H 1S -0.00607 -0.00350 0.00422 0.00731 0.00460 + 35 2S -0.00324 -0.00187 0.00192 0.00332 0.00282 + 36 3PX -0.00015 -0.00023 0.00030 0.00022 0.00015 + 37 3PY -0.00023 0.00011 -0.00013 0.00030 0.00009 + 38 3PZ 0.00021 0.00012 -0.00014 -0.00025 0.00041 + 39 5 H 1S 0.00607 -0.00350 0.00422 -0.00731 0.00460 + 40 2S 0.00324 -0.00187 0.00192 -0.00332 0.00282 + 41 3PX -0.00015 0.00023 -0.00030 0.00022 -0.00015 + 42 3PY 0.00023 0.00011 -0.00013 -0.00030 0.00009 + 43 3PZ -0.00021 0.00012 -0.00014 0.00025 0.00041 + 44 6 H 1S 0.00000 0.00807 -0.00231 0.00000 -0.03409 + 45 2S 0.00000 0.00411 -0.00176 0.00000 -0.00304 + 46 3PX -0.00028 0.00000 0.00000 0.00008 0.00000 + 47 3PY 0.00000 0.00034 -0.00004 0.00000 -0.00479 + 48 3PZ 0.00000 0.00028 -0.00009 0.00000 -0.00175 + 49 7 H 1S 0.00699 -0.00404 0.00116 -0.00200 -0.03409 + 50 2S 0.00356 -0.00205 0.00088 -0.00153 -0.00304 + 51 3PX 0.00018 -0.00027 0.00005 -0.00001 -0.00414 + 52 3PY -0.00027 -0.00013 0.00005 0.00005 0.00239 + 53 3PZ 0.00024 -0.00014 0.00004 -0.00007 -0.00175 + 54 8 H 1S -0.00699 -0.00404 0.00116 0.00200 -0.03409 + 55 2S -0.00356 -0.00205 0.00088 0.00153 -0.00304 + 56 3PX 0.00018 0.00027 -0.00005 -0.00001 0.00414 + 57 3PY 0.00027 -0.00013 0.00005 -0.00005 0.00239 + 58 3PZ -0.00024 -0.00014 0.00004 0.00007 -0.00175 + 16 17 18 19 20 + 16 2S 0.13947 + 17 3S 0.08803 0.05689 + 18 4PX 0.00000 0.00000 0.18039 + 19 4PY 0.00000 0.00000 0.00000 0.18039 + 20 4PZ 0.00554 0.01610 0.00000 0.00000 0.18204 + 21 5PX 0.00000 0.00000 0.08432 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.08432 0.00000 + 23 5PZ 0.00094 0.00657 0.00000 0.00000 0.08622 + 24 6D 0 0.00196 0.00224 0.00000 0.00000 0.01403 + 25 6D+1 0.00000 0.00000 -0.00732 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00732 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00955 0.00000 + 28 6D-2 0.00000 0.00000 0.00955 0.00000 0.00000 + 29 3 H 1S -0.01242 -0.00858 0.00000 -0.01201 -0.01773 + 30 2S -0.00622 -0.00506 0.00000 -0.01943 -0.01772 + 31 3PX 0.00000 0.00000 -0.00029 0.00000 0.00000 + 32 3PY 0.00065 0.00040 0.00000 -0.00074 0.00065 + 33 3PZ -0.00091 -0.00085 0.00000 0.00055 -0.00376 + 34 4 H 1S -0.01242 -0.00858 0.01041 0.00601 -0.01773 + 35 2S -0.00622 -0.00506 0.01682 0.00971 -0.01772 + 36 3PX -0.00056 -0.00035 -0.00063 -0.00020 -0.00057 + 37 3PY -0.00032 -0.00020 -0.00020 -0.00040 -0.00033 + 38 3PZ -0.00091 -0.00085 -0.00047 -0.00027 -0.00376 + 39 5 H 1S -0.01242 -0.00858 -0.01041 0.00601 -0.01773 + 40 2S -0.00622 -0.00506 -0.01682 0.00971 -0.01772 + 41 3PX 0.00056 0.00035 -0.00063 0.00020 0.00057 + 42 3PY -0.00032 -0.00020 0.00020 -0.00040 -0.00033 + 43 3PZ -0.00091 -0.00085 0.00047 -0.00027 -0.00376 + 44 6 H 1S 0.06734 0.03858 0.00000 -0.15680 -0.05682 + 45 2S 0.00807 0.00337 0.00000 -0.06849 -0.02471 + 46 3PX 0.00000 0.00000 0.00559 0.00000 0.00000 + 47 3PY 0.00862 0.00509 0.00000 -0.00764 -0.00520 + 48 3PZ 0.00333 0.00228 0.00000 -0.00535 0.00257 + 49 7 H 1S 0.06734 0.03858 -0.13580 0.07840 -0.05682 + 50 2S 0.00807 0.00337 -0.05931 0.03424 -0.02471 + 51 3PX 0.00746 0.00441 -0.00433 0.00573 -0.00450 + 52 3PY -0.00431 -0.00255 0.00573 0.00229 0.00260 + 53 3PZ 0.00333 0.00228 -0.00464 0.00268 0.00257 + 54 8 H 1S 0.06734 0.03858 0.13580 0.07840 -0.05682 + 55 2S 0.00807 0.00337 0.05931 0.03424 -0.02471 + 56 3PX -0.00746 -0.00441 -0.00433 -0.00573 0.00450 + 57 3PY -0.00431 -0.00255 -0.00573 0.00229 0.00260 + 58 3PZ 0.00333 0.00228 0.00464 0.00268 0.00257 + 21 22 23 24 25 + 21 5PX 0.03948 + 22 5PY 0.00000 0.03948 + 23 5PZ 0.00000 0.00000 0.04088 + 24 6D 0 0.00000 0.00000 0.00657 0.00123 + 25 6D+1 -0.00359 0.00000 0.00000 0.00000 0.00072 + 26 6D-1 0.00000 -0.00359 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00450 0.00000 0.00000 0.00000 + 28 6D-2 0.00450 0.00000 0.00000 0.00000 -0.00048 + 29 3 H 1S 0.00000 -0.00866 -0.00926 0.00109 0.00000 + 30 2S 0.00000 -0.01041 -0.00853 -0.00091 0.00000 + 31 3PX -0.00024 0.00000 0.00000 0.00000 0.00028 + 32 3PY 0.00000 -0.00020 0.00042 -0.00025 0.00000 + 33 3PZ 0.00000 0.00036 -0.00174 -0.00036 0.00000 + 34 4 H 1S 0.00750 0.00433 -0.00926 0.00109 -0.00699 + 35 2S 0.00902 0.00521 -0.00853 -0.00091 -0.00356 + 36 3PX -0.00021 0.00002 -0.00037 0.00022 -0.00018 + 37 3PY 0.00002 -0.00023 -0.00021 0.00013 -0.00027 + 38 3PZ -0.00031 -0.00018 -0.00174 -0.00036 0.00024 + 39 5 H 1S -0.00750 0.00433 -0.00926 0.00109 0.00699 + 40 2S -0.00902 0.00521 -0.00853 -0.00091 0.00356 + 41 3PX -0.00021 -0.00002 0.00037 -0.00022 -0.00018 + 42 3PY -0.00002 -0.00023 -0.00021 0.00013 0.00027 + 43 3PZ 0.00031 -0.00018 -0.00174 -0.00036 -0.00024 + 44 6 H 1S 0.00000 -0.07355 -0.02775 -0.00358 0.00000 + 45 2S 0.00000 -0.03240 -0.01184 -0.00175 0.00000 + 46 3PX 0.00262 0.00000 0.00000 0.00000 -0.00024 + 47 3PY 0.00000 -0.00356 -0.00257 -0.00029 0.00000 + 48 3PZ 0.00000 -0.00251 0.00118 0.00022 0.00000 + 49 7 H 1S -0.06370 0.03677 -0.02775 -0.00358 0.00607 + 50 2S -0.02806 0.01620 -0.01184 -0.00175 0.00324 + 51 3PX -0.00201 0.00268 -0.00223 -0.00025 0.00015 + 52 3PY 0.00268 0.00108 0.00129 0.00015 -0.00023 + 53 3PZ -0.00218 0.00126 0.00118 0.00022 0.00021 + 54 8 H 1S 0.06370 0.03677 -0.02775 -0.00358 -0.00607 + 55 2S 0.02806 0.01620 -0.01184 -0.00175 -0.00324 + 56 3PX -0.00201 -0.00268 0.00223 0.00025 0.00015 + 57 3PY -0.00268 0.00108 0.00129 0.00015 0.00023 + 58 3PZ 0.00218 0.00126 0.00118 0.00022 -0.00021 + 26 27 28 29 30 + 26 6D-1 0.00072 + 27 6D+2 -0.00048 0.00053 + 28 6D-2 0.00000 0.00000 0.00053 + 29 3 H 1S 0.00807 -0.00231 0.00000 0.18934 + 30 2S 0.00411 -0.00176 0.00000 0.07309 0.03215 + 31 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 32 3PY -0.00034 0.00004 0.00000 -0.01258 -0.00409 + 33 3PZ -0.00028 0.00009 0.00000 -0.00551 -0.00195 + 34 4 H 1S -0.00404 0.00116 0.00200 -0.01657 -0.01840 + 35 2S -0.00205 0.00088 0.00153 -0.01840 -0.01016 + 36 3PX -0.00027 0.00005 0.00001 0.00022 -0.00106 + 37 3PY 0.00013 -0.00005 0.00005 0.00501 0.00155 + 38 3PZ 0.00014 -0.00004 -0.00007 0.00154 0.00120 + 39 5 H 1S -0.00404 0.00116 -0.00200 -0.01657 -0.01840 + 40 2S -0.00205 0.00088 -0.00153 -0.01840 -0.01016 + 41 3PX 0.00027 -0.00005 0.00001 -0.00022 0.00106 + 42 3PY 0.00013 -0.00005 -0.00005 0.00501 0.00155 + 43 3PZ 0.00014 -0.00004 0.00007 0.00154 0.00120 + 44 6 H 1S 0.00701 -0.00844 0.00000 0.02221 0.02475 + 45 2S 0.00375 -0.00384 0.00000 0.02475 0.01725 + 46 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 47 3PY 0.00028 -0.00040 0.00000 -0.00012 0.00075 + 48 3PZ 0.00025 -0.00029 0.00000 0.00011 0.00037 + 49 7 H 1S -0.00350 0.00422 -0.00731 -0.01069 -0.00812 + 50 2S -0.00187 0.00192 -0.00332 -0.00812 -0.00520 + 51 3PX -0.00023 0.00030 -0.00022 -0.00028 -0.00040 + 52 3PY -0.00011 0.00013 0.00030 -0.00050 -0.00050 + 53 3PZ -0.00012 0.00014 -0.00025 -0.00119 -0.00083 + 54 8 H 1S -0.00350 0.00422 0.00731 -0.01069 -0.00812 + 55 2S -0.00187 0.00192 0.00332 -0.00812 -0.00520 + 56 3PX 0.00023 -0.00030 -0.00022 0.00028 0.00040 + 57 3PY -0.00011 0.00013 -0.00030 -0.00050 -0.00050 + 58 3PZ -0.00012 0.00014 0.00025 -0.00119 -0.00083 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00103 + 33 3PZ 0.00000 0.00036 0.00027 + 34 4 H 1S -0.00423 -0.00269 0.00154 0.18934 + 35 2S -0.00187 0.00015 0.00120 0.07309 0.03215 + 36 3PX -0.00013 -0.00037 0.00006 0.01090 0.00354 + 37 3PY -0.00018 -0.00045 -0.00013 0.00629 0.00205 + 38 3PZ 0.00014 0.00002 0.00003 -0.00551 -0.00195 + 39 5 H 1S 0.00423 -0.00269 0.00154 -0.01657 -0.01840 + 40 2S 0.00187 0.00015 0.00120 -0.01840 -0.01016 + 41 3PX -0.00013 0.00037 -0.00006 -0.00445 -0.00081 + 42 3PY 0.00018 -0.00045 -0.00013 -0.00232 -0.00169 + 43 3PZ -0.00014 0.00002 0.00003 0.00154 0.00120 + 44 6 H 1S 0.00000 0.00012 -0.00011 -0.01069 -0.00812 + 45 2S 0.00000 -0.00075 -0.00037 -0.00812 -0.00520 + 46 3PX -0.00002 0.00000 0.00000 0.00057 0.00063 + 47 3PY 0.00000 0.00006 0.00005 0.00001 -0.00009 + 48 3PZ 0.00000 0.00005 -0.00010 -0.00119 -0.00083 + 49 7 H 1S 0.00057 -0.00001 0.00119 -0.01069 -0.00812 + 50 2S 0.00063 0.00009 0.00083 -0.00812 -0.00520 + 51 3PX -0.00001 -0.00003 0.00006 0.00030 0.00024 + 52 3PY 0.00000 0.00001 -0.00001 0.00049 0.00059 + 53 3PZ 0.00002 0.00005 -0.00005 -0.00119 -0.00083 + 54 8 H 1S -0.00057 -0.00001 0.00119 0.02221 0.02475 + 55 2S -0.00063 0.00009 0.00083 0.02475 0.01725 + 56 3PX -0.00001 0.00003 -0.00006 0.00010 -0.00065 + 57 3PY 0.00000 0.00001 -0.00001 0.00006 -0.00038 + 58 3PZ -0.00002 0.00005 -0.00005 0.00011 0.00037 + 36 37 38 39 40 + 36 3PX 0.00082 + 37 3PY 0.00037 0.00039 + 38 3PZ -0.00031 -0.00018 0.00027 + 39 5 H 1S 0.00445 -0.00232 0.00154 0.18934 + 40 2S 0.00081 -0.00169 0.00120 0.07309 0.03215 + 41 3PX -0.00060 -0.00009 0.00009 -0.01090 -0.00354 + 42 3PY 0.00009 0.00002 0.00012 0.00629 0.00205 + 43 3PZ -0.00009 0.00012 0.00003 -0.00551 -0.00195 + 44 6 H 1S -0.00028 0.00050 0.00119 -0.01069 -0.00812 + 45 2S -0.00040 0.00050 0.00083 -0.00812 -0.00520 + 46 3PX -0.00001 0.00000 -0.00002 -0.00057 -0.00063 + 47 3PY 0.00003 0.00001 0.00005 0.00001 -0.00009 + 48 3PZ -0.00006 -0.00001 -0.00005 -0.00119 -0.00083 + 49 7 H 1S 0.00030 -0.00049 0.00119 0.02221 0.02475 + 50 2S 0.00024 -0.00059 0.00083 0.02475 0.01725 + 51 3PX 0.00002 0.00001 0.00003 -0.00010 0.00065 + 52 3PY -0.00001 -0.00002 -0.00005 0.00006 -0.00038 + 53 3PZ -0.00003 -0.00005 -0.00005 0.00011 0.00037 + 54 8 H 1S -0.00010 -0.00006 -0.00011 -0.01069 -0.00812 + 55 2S 0.00065 0.00038 -0.00037 -0.00812 -0.00520 + 56 3PX 0.00004 0.00003 -0.00004 -0.00030 -0.00024 + 57 3PY 0.00003 0.00000 -0.00002 0.00049 0.00059 + 58 3PZ -0.00004 -0.00002 -0.00010 -0.00119 -0.00083 + 41 42 43 44 45 + 41 3PX 0.00082 + 42 3PY -0.00037 0.00039 + 43 3PZ 0.00031 -0.00018 0.00027 + 44 6 H 1S 0.00028 0.00050 0.00119 0.18934 + 45 2S 0.00040 0.00050 0.00083 0.07309 0.03215 + 46 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 + 47 3PY -0.00003 0.00001 0.00005 0.01258 0.00409 + 48 3PZ 0.00006 -0.00001 -0.00005 0.00551 0.00195 + 49 7 H 1S 0.00010 -0.00006 -0.00011 -0.01657 -0.01840 + 50 2S -0.00065 0.00038 -0.00037 -0.01840 -0.01016 + 51 3PX 0.00004 -0.00003 0.00004 0.00022 -0.00106 + 52 3PY -0.00003 0.00000 -0.00002 -0.00501 -0.00155 + 53 3PZ 0.00004 -0.00002 -0.00010 -0.00154 -0.00120 + 54 8 H 1S -0.00030 -0.00049 0.00119 -0.01657 -0.01840 + 55 2S -0.00024 -0.00059 0.00083 -0.01840 -0.01016 + 56 3PX 0.00002 -0.00001 -0.00003 -0.00022 0.00106 + 57 3PY 0.00001 -0.00002 -0.00005 -0.00501 -0.00155 + 58 3PZ 0.00003 -0.00005 -0.00005 -0.00154 -0.00120 + 46 47 48 49 50 + 46 3PX 0.00017 + 47 3PY 0.00000 0.00103 + 48 3PZ 0.00000 0.00036 0.00027 + 49 7 H 1S -0.00423 0.00269 -0.00154 0.18934 + 50 2S -0.00187 -0.00015 -0.00120 0.07309 0.03215 + 51 3PX -0.00013 0.00037 -0.00006 0.01090 0.00354 + 52 3PY 0.00018 -0.00045 -0.00013 -0.00629 -0.00205 + 53 3PZ -0.00014 0.00002 0.00003 0.00551 0.00195 + 54 8 H 1S 0.00423 0.00269 -0.00154 -0.01657 -0.01840 + 55 2S 0.00187 -0.00015 -0.00120 -0.01840 -0.01016 + 56 3PX -0.00013 -0.00037 0.00006 -0.00445 -0.00081 + 57 3PY -0.00018 -0.00045 -0.00013 0.00232 0.00169 + 58 3PZ 0.00014 0.00002 0.00003 -0.00154 -0.00120 + 51 52 53 54 55 + 51 3PX 0.00082 + 52 3PY -0.00037 0.00039 + 53 3PZ 0.00031 -0.00018 0.00027 + 54 8 H 1S 0.00445 0.00232 -0.00154 0.18934 + 55 2S 0.00081 0.00169 -0.00120 0.07309 0.03215 + 56 3PX -0.00060 0.00009 -0.00009 -0.01090 -0.00354 + 57 3PY -0.00009 0.00002 0.00012 -0.00629 -0.00205 + 58 3PZ 0.00009 0.00012 0.00003 0.00551 0.00195 + 56 57 58 + 56 3PX 0.00082 + 57 3PY 0.00037 0.00039 + 58 3PZ -0.00031 -0.00018 0.00027 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02946 + 2 2S -0.05095 0.13947 + 3 3S -0.05342 0.08803 0.05689 + 4 4PX 0.00000 0.00000 0.00000 0.18039 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18039 + 6 4PZ 0.00145 -0.00554 -0.01610 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08432 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08432 + 9 5PZ 0.00049 -0.00094 -0.00657 0.00000 0.00000 + 10 6D 0 -0.00114 0.00196 0.00224 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00732 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00732 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00955 + 14 6D-2 0.00000 0.00000 0.00000 -0.00955 0.00000 + 15 2 C 1S 0.00542 -0.00967 -0.00639 0.00000 0.00000 + 16 2S -0.00967 0.01629 0.01561 0.00000 0.00000 + 17 3S -0.00639 0.01561 0.01381 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00137 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00137 + 20 4PZ -0.03053 0.06574 0.05169 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00286 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00286 + 23 5PZ -0.01253 0.02945 0.02338 0.00000 0.00000 + 24 6D 0 -0.00468 0.00915 0.00649 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00866 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00866 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00186 + 28 6D-2 0.00000 0.00000 0.00000 -0.00186 0.00000 + 29 3 H 1S -0.03409 0.06734 0.03858 0.00000 0.15680 + 30 2S -0.00304 0.00807 0.00337 0.00000 0.06849 + 31 3PX 0.00000 0.00000 0.00000 0.00559 0.00000 + 32 3PY 0.00479 -0.00862 -0.00509 0.00000 -0.00764 + 33 3PZ 0.00175 -0.00333 -0.00228 0.00000 -0.00535 + 34 4 H 1S -0.03409 0.06734 0.03858 -0.13580 -0.07840 + 35 2S -0.00304 0.00807 0.00337 -0.05931 -0.03424 + 36 3PX -0.00414 0.00746 0.00441 -0.00433 -0.00573 + 37 3PY -0.00239 0.00431 0.00255 -0.00573 0.00229 + 38 3PZ 0.00175 -0.00333 -0.00228 0.00464 0.00268 + 39 5 H 1S -0.03409 0.06734 0.03858 0.13580 -0.07840 + 40 2S -0.00304 0.00807 0.00337 0.05931 -0.03424 + 41 3PX 0.00414 -0.00746 -0.00441 -0.00433 0.00573 + 42 3PY -0.00239 0.00431 0.00255 0.00573 0.00229 + 43 3PZ 0.00175 -0.00333 -0.00228 -0.00464 0.00268 + 44 6 H 1S 0.00460 -0.01242 -0.00858 0.00000 0.01201 + 45 2S 0.00282 -0.00622 -0.00506 0.00000 0.01943 + 46 3PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 47 3PY 0.00017 -0.00065 -0.00040 0.00000 -0.00074 + 48 3PZ -0.00041 0.00091 0.00085 0.00000 0.00055 + 49 7 H 1S 0.00460 -0.01242 -0.00858 0.01041 -0.00601 + 50 2S 0.00282 -0.00622 -0.00506 0.01682 -0.00971 + 51 3PX 0.00015 -0.00056 -0.00035 -0.00063 0.00020 + 52 3PY -0.00009 0.00032 0.00020 0.00020 -0.00040 + 53 3PZ -0.00041 0.00091 0.00085 0.00047 -0.00027 + 54 8 H 1S 0.00460 -0.01242 -0.00858 -0.01041 -0.00601 + 55 2S 0.00282 -0.00622 -0.00506 -0.01682 -0.00971 + 56 3PX -0.00015 0.00056 0.00035 -0.00063 -0.00020 + 57 3PY -0.00009 0.00032 0.00020 -0.00020 -0.00040 + 58 3PZ -0.00041 0.00091 0.00085 -0.00047 -0.00027 + 6 7 8 9 10 + 6 4PZ 0.18204 + 7 5PX 0.00000 0.03948 + 8 5PY 0.00000 0.00000 0.03948 + 9 5PZ 0.08622 0.00000 0.00000 0.04088 + 10 6D 0 -0.01403 0.00000 0.00000 -0.00657 0.00123 + 11 6D+1 0.00000 0.00359 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00359 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00450 0.00000 0.00000 + 14 6D-2 0.00000 -0.00450 0.00000 0.00000 0.00000 + 15 2 C 1S 0.03053 0.00000 0.00000 0.01253 -0.00468 + 16 2S -0.06574 0.00000 0.00000 -0.02945 0.00915 + 17 3S -0.05169 0.00000 0.00000 -0.02338 0.00649 + 18 4PX 0.00000 -0.00286 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00286 0.00000 0.00000 + 20 4PZ -0.15253 0.00000 0.00000 -0.07226 0.01050 + 21 5PX 0.00000 -0.00298 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00298 0.00000 0.00000 + 23 5PZ -0.07226 0.00000 0.00000 -0.03428 0.00491 + 24 6D 0 -0.01050 0.00000 0.00000 -0.00491 0.00081 + 25 6D+1 0.00000 0.00419 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00419 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00105 0.00000 0.00000 + 28 6D-2 0.00000 -0.00105 0.00000 0.00000 0.00000 + 29 3 H 1S 0.05682 0.00000 0.07355 0.02775 -0.00358 + 30 2S 0.02471 0.00000 0.03240 0.01184 -0.00175 + 31 3PX 0.00000 0.00262 0.00000 0.00000 0.00000 + 32 3PY -0.00520 0.00000 -0.00356 -0.00257 0.00029 + 33 3PZ 0.00257 0.00000 -0.00251 0.00118 -0.00022 + 34 4 H 1S 0.05682 -0.06370 -0.03677 0.02775 -0.00358 + 35 2S 0.02471 -0.02806 -0.01620 0.01184 -0.00175 + 36 3PX 0.00450 -0.00201 -0.00268 0.00223 -0.00025 + 37 3PY 0.00260 -0.00268 0.00108 0.00129 -0.00015 + 38 3PZ 0.00257 0.00218 0.00126 0.00118 -0.00022 + 39 5 H 1S 0.05682 0.06370 -0.03677 0.02775 -0.00358 + 40 2S 0.02471 0.02806 -0.01620 0.01184 -0.00175 + 41 3PX -0.00450 -0.00201 0.00268 -0.00223 0.00025 + 42 3PY 0.00260 0.00268 0.00108 0.00129 -0.00015 + 43 3PZ 0.00257 -0.00218 0.00126 0.00118 -0.00022 + 44 6 H 1S 0.01773 0.00000 0.00866 0.00926 0.00109 + 45 2S 0.01772 0.00000 0.01041 0.00853 -0.00091 + 46 3PX 0.00000 -0.00024 0.00000 0.00000 0.00000 + 47 3PY 0.00065 0.00000 -0.00020 0.00042 0.00025 + 48 3PZ -0.00376 0.00000 0.00036 -0.00174 0.00036 + 49 7 H 1S 0.01773 0.00750 -0.00433 0.00926 0.00109 + 50 2S 0.01772 0.00902 -0.00521 0.00853 -0.00091 + 51 3PX 0.00057 -0.00021 -0.00002 0.00037 0.00022 + 52 3PY -0.00033 -0.00002 -0.00023 -0.00021 -0.00013 + 53 3PZ -0.00376 0.00031 -0.00018 -0.00174 0.00036 + 54 8 H 1S 0.01773 -0.00750 -0.00433 0.00926 0.00109 + 55 2S 0.01772 -0.00902 -0.00521 0.00853 -0.00091 + 56 3PX -0.00057 -0.00021 0.00002 -0.00037 -0.00022 + 57 3PY -0.00033 0.00002 -0.00023 -0.00021 -0.00013 + 58 3PZ -0.00376 -0.00031 -0.00018 -0.00174 0.00036 + 11 12 13 14 15 + 11 6D+1 0.00072 + 12 6D-1 0.00000 0.00072 + 13 6D+2 0.00000 -0.00048 0.00053 + 14 6D-2 -0.00048 0.00000 0.00000 0.00053 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02946 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.05095 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05342 + 18 4PX -0.00866 0.00000 0.00000 0.00186 0.00000 + 19 4PY 0.00000 -0.00866 0.00186 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00145 + 21 5PX -0.00419 0.00000 0.00000 0.00105 0.00000 + 22 5PY 0.00000 -0.00419 0.00105 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00049 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00114 + 25 6D+1 0.00071 0.00000 0.00000 -0.00054 0.00000 + 26 6D-1 0.00000 0.00071 -0.00054 0.00000 0.00000 + 27 6D+2 0.00000 -0.00054 0.00020 0.00000 0.00000 + 28 6D-2 -0.00054 0.00000 0.00000 0.00020 0.00000 + 29 3 H 1S 0.00000 0.00701 -0.00844 0.00000 0.00460 + 30 2S 0.00000 0.00375 -0.00384 0.00000 0.00282 + 31 3PX 0.00024 0.00000 0.00000 -0.00030 0.00000 + 32 3PY 0.00000 -0.00028 0.00040 0.00000 -0.00017 + 33 3PZ 0.00000 -0.00025 0.00029 0.00000 0.00041 + 34 4 H 1S -0.00607 -0.00350 0.00422 0.00731 0.00460 + 35 2S -0.00324 -0.00187 0.00192 0.00332 0.00282 + 36 3PX -0.00015 -0.00023 0.00030 0.00022 0.00015 + 37 3PY -0.00023 0.00011 -0.00013 0.00030 0.00009 + 38 3PZ 0.00021 0.00012 -0.00014 -0.00025 0.00041 + 39 5 H 1S 0.00607 -0.00350 0.00422 -0.00731 0.00460 + 40 2S 0.00324 -0.00187 0.00192 -0.00332 0.00282 + 41 3PX -0.00015 0.00023 -0.00030 0.00022 -0.00015 + 42 3PY 0.00023 0.00011 -0.00013 -0.00030 0.00009 + 43 3PZ -0.00021 0.00012 -0.00014 0.00025 0.00041 + 44 6 H 1S 0.00000 0.00807 -0.00231 0.00000 -0.03409 + 45 2S 0.00000 0.00411 -0.00176 0.00000 -0.00304 + 46 3PX -0.00028 0.00000 0.00000 0.00008 0.00000 + 47 3PY 0.00000 0.00034 -0.00004 0.00000 -0.00479 + 48 3PZ 0.00000 0.00028 -0.00009 0.00000 -0.00175 + 49 7 H 1S 0.00699 -0.00404 0.00116 -0.00200 -0.03409 + 50 2S 0.00356 -0.00205 0.00088 -0.00153 -0.00304 + 51 3PX 0.00018 -0.00027 0.00005 -0.00001 -0.00414 + 52 3PY -0.00027 -0.00013 0.00005 0.00005 0.00239 + 53 3PZ 0.00024 -0.00014 0.00004 -0.00007 -0.00175 + 54 8 H 1S -0.00699 -0.00404 0.00116 0.00200 -0.03409 + 55 2S -0.00356 -0.00205 0.00088 0.00153 -0.00304 + 56 3PX 0.00018 0.00027 -0.00005 -0.00001 0.00414 + 57 3PY 0.00027 -0.00013 0.00005 -0.00005 0.00239 + 58 3PZ -0.00024 -0.00014 0.00004 0.00007 -0.00175 + 16 17 18 19 20 + 16 2S 0.13947 + 17 3S 0.08803 0.05689 + 18 4PX 0.00000 0.00000 0.18039 + 19 4PY 0.00000 0.00000 0.00000 0.18039 + 20 4PZ 0.00554 0.01610 0.00000 0.00000 0.18204 + 21 5PX 0.00000 0.00000 0.08432 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.08432 0.00000 + 23 5PZ 0.00094 0.00657 0.00000 0.00000 0.08622 + 24 6D 0 0.00196 0.00224 0.00000 0.00000 0.01403 + 25 6D+1 0.00000 0.00000 -0.00732 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00732 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00955 0.00000 + 28 6D-2 0.00000 0.00000 0.00955 0.00000 0.00000 + 29 3 H 1S -0.01242 -0.00858 0.00000 -0.01201 -0.01773 + 30 2S -0.00622 -0.00506 0.00000 -0.01943 -0.01772 + 31 3PX 0.00000 0.00000 -0.00029 0.00000 0.00000 + 32 3PY 0.00065 0.00040 0.00000 -0.00074 0.00065 + 33 3PZ -0.00091 -0.00085 0.00000 0.00055 -0.00376 + 34 4 H 1S -0.01242 -0.00858 0.01041 0.00601 -0.01773 + 35 2S -0.00622 -0.00506 0.01682 0.00971 -0.01772 + 36 3PX -0.00056 -0.00035 -0.00063 -0.00020 -0.00057 + 37 3PY -0.00032 -0.00020 -0.00020 -0.00040 -0.00033 + 38 3PZ -0.00091 -0.00085 -0.00047 -0.00027 -0.00376 + 39 5 H 1S -0.01242 -0.00858 -0.01041 0.00601 -0.01773 + 40 2S -0.00622 -0.00506 -0.01682 0.00971 -0.01772 + 41 3PX 0.00056 0.00035 -0.00063 0.00020 0.00057 + 42 3PY -0.00032 -0.00020 0.00020 -0.00040 -0.00033 + 43 3PZ -0.00091 -0.00085 0.00047 -0.00027 -0.00376 + 44 6 H 1S 0.06734 0.03858 0.00000 -0.15680 -0.05682 + 45 2S 0.00807 0.00337 0.00000 -0.06849 -0.02471 + 46 3PX 0.00000 0.00000 0.00559 0.00000 0.00000 + 47 3PY 0.00862 0.00509 0.00000 -0.00764 -0.00520 + 48 3PZ 0.00333 0.00228 0.00000 -0.00535 0.00257 + 49 7 H 1S 0.06734 0.03858 -0.13580 0.07840 -0.05682 + 50 2S 0.00807 0.00337 -0.05931 0.03424 -0.02471 + 51 3PX 0.00746 0.00441 -0.00433 0.00573 -0.00450 + 52 3PY -0.00431 -0.00255 0.00573 0.00229 0.00260 + 53 3PZ 0.00333 0.00228 -0.00464 0.00268 0.00257 + 54 8 H 1S 0.06734 0.03858 0.13580 0.07840 -0.05682 + 55 2S 0.00807 0.00337 0.05931 0.03424 -0.02471 + 56 3PX -0.00746 -0.00441 -0.00433 -0.00573 0.00450 + 57 3PY -0.00431 -0.00255 -0.00573 0.00229 0.00260 + 58 3PZ 0.00333 0.00228 0.00464 0.00268 0.00257 + 21 22 23 24 25 + 21 5PX 0.03948 + 22 5PY 0.00000 0.03948 + 23 5PZ 0.00000 0.00000 0.04088 + 24 6D 0 0.00000 0.00000 0.00657 0.00123 + 25 6D+1 -0.00359 0.00000 0.00000 0.00000 0.00072 + 26 6D-1 0.00000 -0.00359 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00450 0.00000 0.00000 0.00000 + 28 6D-2 0.00450 0.00000 0.00000 0.00000 -0.00048 + 29 3 H 1S 0.00000 -0.00866 -0.00926 0.00109 0.00000 + 30 2S 0.00000 -0.01041 -0.00853 -0.00091 0.00000 + 31 3PX -0.00024 0.00000 0.00000 0.00000 0.00028 + 32 3PY 0.00000 -0.00020 0.00042 -0.00025 0.00000 + 33 3PZ 0.00000 0.00036 -0.00174 -0.00036 0.00000 + 34 4 H 1S 0.00750 0.00433 -0.00926 0.00109 -0.00699 + 35 2S 0.00902 0.00521 -0.00853 -0.00091 -0.00356 + 36 3PX -0.00021 0.00002 -0.00037 0.00022 -0.00018 + 37 3PY 0.00002 -0.00023 -0.00021 0.00013 -0.00027 + 38 3PZ -0.00031 -0.00018 -0.00174 -0.00036 0.00024 + 39 5 H 1S -0.00750 0.00433 -0.00926 0.00109 0.00699 + 40 2S -0.00902 0.00521 -0.00853 -0.00091 0.00356 + 41 3PX -0.00021 -0.00002 0.00037 -0.00022 -0.00018 + 42 3PY -0.00002 -0.00023 -0.00021 0.00013 0.00027 + 43 3PZ 0.00031 -0.00018 -0.00174 -0.00036 -0.00024 + 44 6 H 1S 0.00000 -0.07355 -0.02775 -0.00358 0.00000 + 45 2S 0.00000 -0.03240 -0.01184 -0.00175 0.00000 + 46 3PX 0.00262 0.00000 0.00000 0.00000 -0.00024 + 47 3PY 0.00000 -0.00356 -0.00257 -0.00029 0.00000 + 48 3PZ 0.00000 -0.00251 0.00118 0.00022 0.00000 + 49 7 H 1S -0.06370 0.03677 -0.02775 -0.00358 0.00607 + 50 2S -0.02806 0.01620 -0.01184 -0.00175 0.00324 + 51 3PX -0.00201 0.00268 -0.00223 -0.00025 0.00015 + 52 3PY 0.00268 0.00108 0.00129 0.00015 -0.00023 + 53 3PZ -0.00218 0.00126 0.00118 0.00022 0.00021 + 54 8 H 1S 0.06370 0.03677 -0.02775 -0.00358 -0.00607 + 55 2S 0.02806 0.01620 -0.01184 -0.00175 -0.00324 + 56 3PX -0.00201 -0.00268 0.00223 0.00025 0.00015 + 57 3PY -0.00268 0.00108 0.00129 0.00015 0.00023 + 58 3PZ 0.00218 0.00126 0.00118 0.00022 -0.00021 + 26 27 28 29 30 + 26 6D-1 0.00072 + 27 6D+2 -0.00048 0.00053 + 28 6D-2 0.00000 0.00000 0.00053 + 29 3 H 1S 0.00807 -0.00231 0.00000 0.18934 + 30 2S 0.00411 -0.00176 0.00000 0.07309 0.03215 + 31 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 32 3PY -0.00034 0.00004 0.00000 -0.01258 -0.00409 + 33 3PZ -0.00028 0.00009 0.00000 -0.00551 -0.00195 + 34 4 H 1S -0.00404 0.00116 0.00200 -0.01657 -0.01840 + 35 2S -0.00205 0.00088 0.00153 -0.01840 -0.01016 + 36 3PX -0.00027 0.00005 0.00001 0.00022 -0.00106 + 37 3PY 0.00013 -0.00005 0.00005 0.00501 0.00155 + 38 3PZ 0.00014 -0.00004 -0.00007 0.00154 0.00120 + 39 5 H 1S -0.00404 0.00116 -0.00200 -0.01657 -0.01840 + 40 2S -0.00205 0.00088 -0.00153 -0.01840 -0.01016 + 41 3PX 0.00027 -0.00005 0.00001 -0.00022 0.00106 + 42 3PY 0.00013 -0.00005 -0.00005 0.00501 0.00155 + 43 3PZ 0.00014 -0.00004 0.00007 0.00154 0.00120 + 44 6 H 1S 0.00701 -0.00844 0.00000 0.02221 0.02475 + 45 2S 0.00375 -0.00384 0.00000 0.02475 0.01725 + 46 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 47 3PY 0.00028 -0.00040 0.00000 -0.00012 0.00075 + 48 3PZ 0.00025 -0.00029 0.00000 0.00011 0.00037 + 49 7 H 1S -0.00350 0.00422 -0.00731 -0.01069 -0.00812 + 50 2S -0.00187 0.00192 -0.00332 -0.00812 -0.00520 + 51 3PX -0.00023 0.00030 -0.00022 -0.00028 -0.00040 + 52 3PY -0.00011 0.00013 0.00030 -0.00050 -0.00050 + 53 3PZ -0.00012 0.00014 -0.00025 -0.00119 -0.00083 + 54 8 H 1S -0.00350 0.00422 0.00731 -0.01069 -0.00812 + 55 2S -0.00187 0.00192 0.00332 -0.00812 -0.00520 + 56 3PX 0.00023 -0.00030 -0.00022 0.00028 0.00040 + 57 3PY -0.00011 0.00013 -0.00030 -0.00050 -0.00050 + 58 3PZ -0.00012 0.00014 0.00025 -0.00119 -0.00083 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00103 + 33 3PZ 0.00000 0.00036 0.00027 + 34 4 H 1S -0.00423 -0.00269 0.00154 0.18934 + 35 2S -0.00187 0.00015 0.00120 0.07309 0.03215 + 36 3PX -0.00013 -0.00037 0.00006 0.01090 0.00354 + 37 3PY -0.00018 -0.00045 -0.00013 0.00629 0.00205 + 38 3PZ 0.00014 0.00002 0.00003 -0.00551 -0.00195 + 39 5 H 1S 0.00423 -0.00269 0.00154 -0.01657 -0.01840 + 40 2S 0.00187 0.00015 0.00120 -0.01840 -0.01016 + 41 3PX -0.00013 0.00037 -0.00006 -0.00445 -0.00081 + 42 3PY 0.00018 -0.00045 -0.00013 -0.00232 -0.00169 + 43 3PZ -0.00014 0.00002 0.00003 0.00154 0.00120 + 44 6 H 1S 0.00000 0.00012 -0.00011 -0.01069 -0.00812 + 45 2S 0.00000 -0.00075 -0.00037 -0.00812 -0.00520 + 46 3PX -0.00002 0.00000 0.00000 0.00057 0.00063 + 47 3PY 0.00000 0.00006 0.00005 0.00001 -0.00009 + 48 3PZ 0.00000 0.00005 -0.00010 -0.00119 -0.00083 + 49 7 H 1S 0.00057 -0.00001 0.00119 -0.01069 -0.00812 + 50 2S 0.00063 0.00009 0.00083 -0.00812 -0.00520 + 51 3PX -0.00001 -0.00003 0.00006 0.00030 0.00024 + 52 3PY 0.00000 0.00001 -0.00001 0.00049 0.00059 + 53 3PZ 0.00002 0.00005 -0.00005 -0.00119 -0.00083 + 54 8 H 1S -0.00057 -0.00001 0.00119 0.02221 0.02475 + 55 2S -0.00063 0.00009 0.00083 0.02475 0.01725 + 56 3PX -0.00001 0.00003 -0.00006 0.00010 -0.00065 + 57 3PY 0.00000 0.00001 -0.00001 0.00006 -0.00038 + 58 3PZ -0.00002 0.00005 -0.00005 0.00011 0.00037 + 36 37 38 39 40 + 36 3PX 0.00082 + 37 3PY 0.00037 0.00039 + 38 3PZ -0.00031 -0.00018 0.00027 + 39 5 H 1S 0.00445 -0.00232 0.00154 0.18934 + 40 2S 0.00081 -0.00169 0.00120 0.07309 0.03215 + 41 3PX -0.00060 -0.00009 0.00009 -0.01090 -0.00354 + 42 3PY 0.00009 0.00002 0.00012 0.00629 0.00205 + 43 3PZ -0.00009 0.00012 0.00003 -0.00551 -0.00195 + 44 6 H 1S -0.00028 0.00050 0.00119 -0.01069 -0.00812 + 45 2S -0.00040 0.00050 0.00083 -0.00812 -0.00520 + 46 3PX -0.00001 0.00000 -0.00002 -0.00057 -0.00063 + 47 3PY 0.00003 0.00001 0.00005 0.00001 -0.00009 + 48 3PZ -0.00006 -0.00001 -0.00005 -0.00119 -0.00083 + 49 7 H 1S 0.00030 -0.00049 0.00119 0.02221 0.02475 + 50 2S 0.00024 -0.00059 0.00083 0.02475 0.01725 + 51 3PX 0.00002 0.00001 0.00003 -0.00010 0.00065 + 52 3PY -0.00001 -0.00002 -0.00005 0.00006 -0.00038 + 53 3PZ -0.00003 -0.00005 -0.00005 0.00011 0.00037 + 54 8 H 1S -0.00010 -0.00006 -0.00011 -0.01069 -0.00812 + 55 2S 0.00065 0.00038 -0.00037 -0.00812 -0.00520 + 56 3PX 0.00004 0.00003 -0.00004 -0.00030 -0.00024 + 57 3PY 0.00003 0.00000 -0.00002 0.00049 0.00059 + 58 3PZ -0.00004 -0.00002 -0.00010 -0.00119 -0.00083 + 41 42 43 44 45 + 41 3PX 0.00082 + 42 3PY -0.00037 0.00039 + 43 3PZ 0.00031 -0.00018 0.00027 + 44 6 H 1S 0.00028 0.00050 0.00119 0.18934 + 45 2S 0.00040 0.00050 0.00083 0.07309 0.03215 + 46 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 + 47 3PY -0.00003 0.00001 0.00005 0.01258 0.00409 + 48 3PZ 0.00006 -0.00001 -0.00005 0.00551 0.00195 + 49 7 H 1S 0.00010 -0.00006 -0.00011 -0.01657 -0.01840 + 50 2S -0.00065 0.00038 -0.00037 -0.01840 -0.01016 + 51 3PX 0.00004 -0.00003 0.00004 0.00022 -0.00106 + 52 3PY -0.00003 0.00000 -0.00002 -0.00501 -0.00155 + 53 3PZ 0.00004 -0.00002 -0.00010 -0.00154 -0.00120 + 54 8 H 1S -0.00030 -0.00049 0.00119 -0.01657 -0.01840 + 55 2S -0.00024 -0.00059 0.00083 -0.01840 -0.01016 + 56 3PX 0.00002 -0.00001 -0.00003 -0.00022 0.00106 + 57 3PY 0.00001 -0.00002 -0.00005 -0.00501 -0.00155 + 58 3PZ 0.00003 -0.00005 -0.00005 -0.00154 -0.00120 + 46 47 48 49 50 + 46 3PX 0.00017 + 47 3PY 0.00000 0.00103 + 48 3PZ 0.00000 0.00036 0.00027 + 49 7 H 1S -0.00423 0.00269 -0.00154 0.18934 + 50 2S -0.00187 -0.00015 -0.00120 0.07309 0.03215 + 51 3PX -0.00013 0.00037 -0.00006 0.01090 0.00354 + 52 3PY 0.00018 -0.00045 -0.00013 -0.00629 -0.00205 + 53 3PZ -0.00014 0.00002 0.00003 0.00551 0.00195 + 54 8 H 1S 0.00423 0.00269 -0.00154 -0.01657 -0.01840 + 55 2S 0.00187 -0.00015 -0.00120 -0.01840 -0.01016 + 56 3PX -0.00013 -0.00037 0.00006 -0.00445 -0.00081 + 57 3PY -0.00018 -0.00045 -0.00013 0.00232 0.00169 + 58 3PZ 0.00014 0.00002 0.00003 -0.00154 -0.00120 + 51 52 53 54 55 + 51 3PX 0.00082 + 52 3PY -0.00037 0.00039 + 53 3PZ 0.00031 -0.00018 0.00027 + 54 8 H 1S 0.00445 0.00232 -0.00154 0.18934 + 55 2S 0.00081 0.00169 -0.00120 0.07309 0.03215 + 56 3PX -0.00060 0.00009 -0.00009 -0.01090 -0.00354 + 57 3PY -0.00009 0.00002 0.00012 -0.00629 -0.00205 + 58 3PZ 0.00009 0.00012 0.00003 0.00551 0.00195 + 56 57 58 + 56 3PX 0.00082 + 57 3PY 0.00037 0.00039 + 58 3PZ -0.00031 -0.00018 0.00027 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05893 + 2 2S -0.02101 0.27894 + 3 3S -0.01919 0.14092 0.11378 + 4 4PX 0.00000 0.00000 0.00000 0.36077 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36077 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08950 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08950 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00017 -0.00063 0.00000 0.00000 + 16 2S -0.00017 0.00426 0.00914 0.00000 0.00000 + 17 3S -0.00063 0.00914 0.01417 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00018 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00018 + 20 4PZ -0.00122 0.02560 0.02293 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00110 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00110 + 23 5PZ -0.00278 0.03024 0.02817 0.00000 0.00000 + 24 6D 0 -0.00053 0.00506 0.00189 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00316 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00316 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00352 0.04519 0.03527 0.00000 0.11436 + 30 2S -0.00054 0.00760 0.00494 0.00000 0.02670 + 31 3PX 0.00000 0.00000 0.00000 0.00245 0.00000 + 32 3PY -0.00087 0.00644 0.00232 0.00000 0.00502 + 33 3PZ -0.00012 0.00097 0.00041 0.00000 0.00230 + 34 4 H 1S -0.00352 0.04519 0.03527 0.08577 0.02859 + 35 2S -0.00054 0.00760 0.00494 0.02003 0.00668 + 36 3PX -0.00065 0.00483 0.00174 0.00166 0.00272 + 37 3PY -0.00022 0.00161 0.00058 0.00272 0.00038 + 38 3PZ -0.00012 0.00097 0.00041 0.00172 0.00057 + 39 5 H 1S -0.00352 0.04519 0.03527 0.08577 0.02859 + 40 2S -0.00054 0.00760 0.00494 0.02003 0.00668 + 41 3PX -0.00065 0.00483 0.00174 0.00166 0.00272 + 42 3PY -0.00022 0.00161 0.00058 0.00272 0.00038 + 43 3PZ -0.00012 0.00097 0.00041 0.00172 0.00057 + 44 6 H 1S 0.00000 -0.00038 -0.00170 0.00000 -0.00031 + 45 2S 0.00011 -0.00169 -0.00308 0.00000 -0.00209 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 -0.00001 -0.00003 0.00000 0.00001 + 48 3PZ 0.00000 0.00003 0.00014 0.00000 -0.00002 + 49 7 H 1S 0.00000 -0.00038 -0.00170 -0.00023 -0.00008 + 50 2S 0.00011 -0.00169 -0.00308 -0.00157 -0.00052 + 51 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 + 52 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 53 3PZ 0.00000 0.00003 0.00014 -0.00001 0.00000 + 54 8 H 1S 0.00000 -0.00038 -0.00170 -0.00023 -0.00008 + 55 2S 0.00011 -0.00169 -0.00308 -0.00157 -0.00052 + 56 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 + 57 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 3PZ 0.00000 0.00003 0.00014 -0.00001 0.00000 + 6 7 8 9 10 + 6 4PZ 0.36407 + 7 5PX 0.00000 0.07896 + 8 5PY 0.00000 0.00000 0.07896 + 9 5PZ 0.09153 0.00000 0.00000 0.08176 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00247 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00122 0.00000 0.00000 -0.00278 -0.00053 + 16 2S 0.02560 0.00000 0.00000 0.03024 0.00506 + 17 3S 0.02293 0.00000 0.00000 0.02817 0.00189 + 18 4PX 0.00000 -0.00110 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00110 0.00000 0.00000 + 20 4PZ 0.07987 0.00000 0.00000 0.02846 0.00629 + 21 5PX 0.00000 -0.00316 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00316 0.00000 0.00000 + 23 5PZ 0.02846 0.00000 0.00000 0.00975 -0.00001 + 24 6D 0 0.00629 0.00000 0.00000 -0.00001 0.00031 + 25 6D+1 0.00000 0.00177 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00177 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01622 0.00000 0.07724 0.01141 0.00087 + 30 2S 0.00377 0.00000 0.03217 0.00460 0.00008 + 31 3PX 0.00000 0.00152 0.00000 0.00000 0.00000 + 32 3PY 0.00223 0.00000 -0.00014 0.00054 -0.00003 + 33 3PZ 0.00070 0.00000 0.00053 0.00059 -0.00012 + 34 4 H 1S 0.01622 0.05793 0.01931 0.01141 0.00087 + 35 2S 0.00377 0.02413 0.00804 0.00460 0.00008 + 36 3PX 0.00167 -0.00035 0.00063 0.00041 -0.00002 + 37 3PY 0.00056 0.00063 0.00048 0.00014 -0.00001 + 38 3PZ 0.00070 0.00040 0.00013 0.00059 -0.00012 + 39 5 H 1S 0.01622 0.05793 0.01931 0.01141 0.00087 + 40 2S 0.00377 0.02413 0.00804 0.00460 0.00008 + 41 3PX 0.00167 -0.00035 0.00063 0.00041 -0.00002 + 42 3PY 0.00056 0.00063 0.00048 0.00014 -0.00001 + 43 3PZ 0.00070 0.00040 0.00013 0.00059 -0.00012 + 44 6 H 1S -0.00086 0.00000 -0.00207 -0.00419 0.00008 + 45 2S -0.00361 0.00000 -0.00437 -0.00678 -0.00011 + 46 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 47 3PY -0.00002 0.00000 0.00000 -0.00009 0.00002 + 48 3PZ 0.00021 0.00000 -0.00007 0.00048 0.00003 + 49 7 H 1S -0.00086 -0.00155 -0.00052 -0.00419 0.00008 + 50 2S -0.00361 -0.00328 -0.00109 -0.00678 -0.00011 + 51 3PX -0.00002 -0.00001 0.00000 -0.00007 0.00001 + 52 3PY -0.00001 0.00000 -0.00002 -0.00002 0.00000 + 53 3PZ 0.00021 -0.00006 -0.00002 0.00048 0.00003 + 54 8 H 1S -0.00086 -0.00155 -0.00052 -0.00419 0.00008 + 55 2S -0.00361 -0.00328 -0.00109 -0.00678 -0.00011 + 56 3PX -0.00002 -0.00001 0.00000 -0.00007 0.00001 + 57 3PY -0.00001 0.00000 -0.00002 -0.00002 0.00000 + 58 3PZ 0.00021 -0.00006 -0.00002 0.00048 0.00003 + 11 12 13 14 15 + 11 6D+1 0.00144 + 12 6D-1 0.00000 0.00144 + 13 6D+2 0.00000 0.00000 0.00105 + 14 6D-2 0.00000 0.00000 0.00000 0.00105 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.05893 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02101 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01919 + 18 4PX 0.00316 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00316 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00177 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00177 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 -0.00051 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00051 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000 + 29 3 H 1S 0.00000 0.00332 0.00511 0.00000 0.00000 + 30 2S 0.00000 0.00035 0.00046 0.00000 0.00011 + 31 3PX 0.00008 0.00000 0.00000 -0.00025 0.00000 + 32 3PY 0.00000 0.00012 0.00005 0.00000 0.00000 + 33 3PZ 0.00000 -0.00013 0.00011 0.00000 0.00000 + 34 4 H 1S 0.00249 0.00083 0.00128 0.00384 0.00000 + 35 2S 0.00026 0.00009 0.00011 0.00034 0.00011 + 36 3PX 0.00004 0.00007 -0.00009 0.00007 0.00000 + 37 3PY 0.00007 0.00002 -0.00008 -0.00009 0.00000 + 38 3PZ -0.00010 -0.00003 0.00003 0.00008 0.00000 + 39 5 H 1S 0.00249 0.00083 0.00128 0.00384 0.00000 + 40 2S 0.00026 0.00009 0.00011 0.00034 0.00011 + 41 3PX 0.00004 0.00007 -0.00009 0.00007 0.00000 + 42 3PY 0.00007 0.00002 -0.00008 -0.00009 0.00000 + 43 3PZ -0.00010 -0.00003 0.00003 0.00008 0.00000 + 44 6 H 1S 0.00000 0.00063 0.00005 0.00000 -0.00352 + 45 2S 0.00000 0.00052 0.00006 0.00000 -0.00054 + 46 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00001 0.00000 0.00000 -0.00087 + 48 3PZ 0.00000 0.00003 0.00000 0.00000 -0.00012 + 49 7 H 1S 0.00048 0.00016 0.00001 0.00004 -0.00352 + 50 2S 0.00039 0.00013 0.00001 0.00004 -0.00054 + 51 3PX 0.00000 0.00001 0.00000 0.00000 -0.00065 + 52 3PY 0.00001 0.00000 0.00000 0.00000 -0.00022 + 53 3PZ 0.00002 0.00001 0.00000 0.00000 -0.00012 + 54 8 H 1S 0.00048 0.00016 0.00001 0.00004 -0.00352 + 55 2S 0.00039 0.00013 0.00001 0.00004 -0.00054 + 56 3PX 0.00000 0.00001 0.00000 0.00000 -0.00065 + 57 3PY 0.00001 0.00000 0.00000 0.00000 -0.00022 + 58 3PZ 0.00002 0.00001 0.00000 0.00000 -0.00012 + 16 17 18 19 20 + 16 2S 0.27894 + 17 3S 0.14092 0.11378 + 18 4PX 0.00000 0.00000 0.36077 + 19 4PY 0.00000 0.00000 0.00000 0.36077 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.36407 + 21 5PX 0.00000 0.00000 0.08950 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.08950 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.09153 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00038 -0.00170 0.00000 -0.00031 -0.00086 + 30 2S -0.00169 -0.00308 0.00000 -0.00209 -0.00361 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00001 -0.00003 0.00000 0.00001 -0.00002 + 33 3PZ 0.00003 0.00014 0.00000 -0.00002 0.00021 + 34 4 H 1S -0.00038 -0.00170 -0.00023 -0.00008 -0.00086 + 35 2S -0.00169 -0.00308 -0.00157 -0.00052 -0.00361 + 36 3PX -0.00001 -0.00003 0.00000 0.00000 -0.00002 + 37 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 38 3PZ 0.00003 0.00014 -0.00001 0.00000 0.00021 + 39 5 H 1S -0.00038 -0.00170 -0.00023 -0.00008 -0.00086 + 40 2S -0.00169 -0.00308 -0.00157 -0.00052 -0.00361 + 41 3PX -0.00001 -0.00003 0.00000 0.00000 -0.00002 + 42 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 43 3PZ 0.00003 0.00014 -0.00001 0.00000 0.00021 + 44 6 H 1S 0.04519 0.03527 0.00000 0.11436 0.01622 + 45 2S 0.00760 0.00494 0.00000 0.02670 0.00377 + 46 3PX 0.00000 0.00000 0.00245 0.00000 0.00000 + 47 3PY 0.00644 0.00232 0.00000 0.00502 0.00223 + 48 3PZ 0.00097 0.00041 0.00000 0.00230 0.00070 + 49 7 H 1S 0.04519 0.03527 0.08577 0.02859 0.01622 + 50 2S 0.00760 0.00494 0.02003 0.00668 0.00377 + 51 3PX 0.00483 0.00174 0.00166 0.00272 0.00167 + 52 3PY 0.00161 0.00058 0.00272 0.00038 0.00056 + 53 3PZ 0.00097 0.00041 0.00172 0.00057 0.00070 + 54 8 H 1S 0.04519 0.03527 0.08577 0.02859 0.01622 + 55 2S 0.00760 0.00494 0.02003 0.00668 0.00377 + 56 3PX 0.00483 0.00174 0.00166 0.00272 0.00167 + 57 3PY 0.00161 0.00058 0.00272 0.00038 0.00056 + 58 3PZ 0.00097 0.00041 0.00172 0.00057 0.00070 + 21 22 23 24 25 + 21 5PX 0.07896 + 22 5PY 0.00000 0.07896 + 23 5PZ 0.00000 0.00000 0.08176 + 24 6D 0 0.00000 0.00000 0.00000 0.00247 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00144 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00207 -0.00419 0.00008 0.00000 + 30 2S 0.00000 -0.00437 -0.00678 -0.00011 0.00000 + 31 3PX -0.00003 0.00000 0.00000 0.00000 0.00001 + 32 3PY 0.00000 0.00000 -0.00009 0.00002 0.00000 + 33 3PZ 0.00000 -0.00007 0.00048 0.00003 0.00000 + 34 4 H 1S -0.00155 -0.00052 -0.00419 0.00008 0.00048 + 35 2S -0.00328 -0.00109 -0.00678 -0.00011 0.00039 + 36 3PX -0.00001 0.00000 -0.00007 0.00001 0.00000 + 37 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00001 + 38 3PZ -0.00006 -0.00002 0.00048 0.00003 0.00002 + 39 5 H 1S -0.00155 -0.00052 -0.00419 0.00008 0.00048 + 40 2S -0.00328 -0.00109 -0.00678 -0.00011 0.00039 + 41 3PX -0.00001 0.00000 -0.00007 0.00001 0.00000 + 42 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00001 + 43 3PZ -0.00006 -0.00002 0.00048 0.00003 0.00002 + 44 6 H 1S 0.00000 0.07724 0.01141 0.00087 0.00000 + 45 2S 0.00000 0.03217 0.00460 0.00008 0.00000 + 46 3PX 0.00152 0.00000 0.00000 0.00000 0.00008 + 47 3PY 0.00000 -0.00014 0.00054 -0.00003 0.00000 + 48 3PZ 0.00000 0.00053 0.00059 -0.00012 0.00000 + 49 7 H 1S 0.05793 0.01931 0.01141 0.00087 0.00249 + 50 2S 0.02413 0.00804 0.00460 0.00008 0.00026 + 51 3PX -0.00035 0.00063 0.00041 -0.00002 0.00004 + 52 3PY 0.00063 0.00048 0.00014 -0.00001 0.00007 + 53 3PZ 0.00040 0.00013 0.00059 -0.00012 -0.00010 + 54 8 H 1S 0.05793 0.01931 0.01141 0.00087 0.00249 + 55 2S 0.02413 0.00804 0.00460 0.00008 0.00026 + 56 3PX -0.00035 0.00063 0.00041 -0.00002 0.00004 + 57 3PY 0.00063 0.00048 0.00014 -0.00001 0.00007 + 58 3PZ 0.00040 0.00013 0.00059 -0.00012 -0.00010 + 26 27 28 29 30 + 26 6D-1 0.00144 + 27 6D+2 0.00000 0.00105 + 28 6D-2 0.00000 0.00000 0.00105 + 29 3 H 1S 0.00063 0.00005 0.00000 0.37867 + 30 2S 0.00052 0.00006 0.00000 0.10012 0.06430 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00016 0.00001 0.00004 -0.00200 -0.00849 + 35 2S 0.00013 0.00001 0.00004 -0.00849 -0.01030 + 36 3PX 0.00001 0.00000 0.00000 0.00002 -0.00016 + 37 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 + 38 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00016 0.00001 0.00004 -0.00200 -0.00849 + 40 2S 0.00013 0.00001 0.00004 -0.00849 -0.01030 + 41 3PX 0.00001 0.00000 0.00000 0.00002 -0.00016 + 42 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 + 43 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00332 0.00511 0.00000 0.00001 0.00121 + 45 2S 0.00035 0.00046 0.00000 0.00121 0.00428 + 46 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 + 47 3PY 0.00012 0.00005 0.00000 0.00000 0.00002 + 48 3PZ -0.00013 0.00011 0.00000 0.00000 0.00001 + 49 7 H 1S 0.00083 0.00128 0.00384 -0.00009 -0.00117 + 50 2S 0.00009 0.00011 0.00034 -0.00117 -0.00255 + 51 3PX 0.00007 -0.00009 0.00007 0.00000 -0.00002 + 52 3PY 0.00002 -0.00008 -0.00009 0.00000 -0.00001 + 53 3PZ -0.00003 0.00003 0.00008 -0.00001 -0.00009 + 54 8 H 1S 0.00083 0.00128 0.00384 -0.00009 -0.00117 + 55 2S 0.00009 0.00011 0.00034 -0.00117 -0.00255 + 56 3PX 0.00007 -0.00009 0.00007 0.00000 -0.00002 + 57 3PY 0.00002 -0.00008 -0.00009 0.00000 -0.00001 + 58 3PZ -0.00003 0.00003 0.00008 -0.00001 -0.00009 + 31 32 33 34 35 + 31 3PX 0.00035 + 32 3PY 0.00000 0.00206 + 33 3PZ 0.00000 0.00000 0.00055 + 34 4 H 1S 0.00034 0.00037 0.00000 0.37867 + 35 2S 0.00028 -0.00004 0.00000 0.10012 0.06430 + 36 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 37 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00034 0.00037 0.00000 -0.00200 -0.00849 + 40 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030 + 41 3PX 0.00000 0.00004 0.00000 0.00071 0.00024 + 42 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00117 + 45 2S 0.00000 0.00002 0.00001 -0.00117 -0.00255 + 46 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 49 7 H 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00117 + 50 2S -0.00003 0.00000 -0.00009 -0.00117 -0.00255 + 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 53 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 54 8 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00121 + 55 2S -0.00003 0.00000 -0.00009 0.00121 0.00428 + 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 37 38 39 40 + 36 3PX 0.00163 + 37 3PY 0.00000 0.00078 + 38 3PZ 0.00000 0.00000 0.00055 + 39 5 H 1S 0.00071 0.00000 0.00000 0.37867 + 40 2S 0.00024 0.00000 0.00000 0.10012 0.06430 + 41 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00117 + 45 2S -0.00002 -0.00001 -0.00009 -0.00117 -0.00255 + 46 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 49 7 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00121 + 50 2S 0.00000 -0.00003 -0.00009 0.00121 0.00428 + 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 52 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 54 8 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00117 + 55 2S 0.00002 0.00001 0.00001 -0.00117 -0.00255 + 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 58 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 41 42 43 44 45 + 41 3PX 0.00163 + 42 3PY 0.00000 0.00078 + 43 3PZ 0.00000 0.00000 0.00055 + 44 6 H 1S 0.00000 0.00000 -0.00001 0.37867 + 45 2S -0.00002 -0.00001 -0.00009 0.10012 0.06430 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 7 H 1S 0.00000 0.00000 0.00000 -0.00200 -0.00849 + 50 2S 0.00002 0.00001 0.00001 -0.00849 -0.01030 + 51 3PX 0.00000 0.00000 0.00000 0.00002 -0.00016 + 52 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 + 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 8 H 1S 0.00000 0.00000 -0.00001 -0.00200 -0.00849 + 55 2S 0.00000 -0.00003 -0.00009 -0.00849 -0.01030 + 56 3PX 0.00000 0.00000 0.00000 0.00002 -0.00016 + 57 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 3PX 0.00035 + 47 3PY 0.00000 0.00206 + 48 3PZ 0.00000 0.00000 0.00055 + 49 7 H 1S 0.00034 0.00037 0.00000 0.37867 + 50 2S 0.00028 -0.00004 0.00000 0.10012 0.06430 + 51 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 52 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 8 H 1S 0.00034 0.00037 0.00000 -0.00200 -0.00849 + 55 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030 + 56 3PX 0.00000 0.00004 0.00000 0.00071 0.00024 + 57 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 3PX 0.00163 + 52 3PY 0.00000 0.00078 + 53 3PZ 0.00000 0.00000 0.00055 + 54 8 H 1S 0.00071 0.00000 0.00000 0.37867 + 55 2S 0.00024 0.00000 0.00000 0.10012 0.06430 + 56 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 + 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 + 56 3PX 0.00163 + 57 3PY 0.00000 0.00078 + 58 3PZ 0.00000 0.00000 0.00055 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99857 0.99929 0.99929 0.00000 + 2 2S 0.64745 0.32373 0.32373 0.00000 + 3 3S 0.42595 0.21298 0.21298 0.00000 + 4 4PX 0.67515 0.33757 0.33757 0.00000 + 5 4PY 0.67515 0.33757 0.33757 0.00000 + 6 4PZ 0.67341 0.33671 0.33671 0.00000 + 7 5PX 0.32313 0.16156 0.16156 0.00000 + 8 5PY 0.32313 0.16156 0.16156 0.00000 + 9 5PZ 0.28681 0.14340 0.14340 0.00000 + 10 6D 0 0.01797 0.00898 0.00898 0.00000 + 11 6D+1 0.01327 0.00664 0.00664 0.00000 + 12 6D-1 0.01327 0.00664 0.00664 0.00000 + 13 6D+2 0.00948 0.00474 0.00474 0.00000 + 14 6D-2 0.00948 0.00474 0.00474 0.00000 + 15 2 C 1S 1.99857 0.99929 0.99929 0.00000 + 16 2S 0.64745 0.32373 0.32373 0.00000 + 17 3S 0.42595 0.21298 0.21298 0.00000 + 18 4PX 0.67515 0.33757 0.33757 0.00000 + 19 4PY 0.67515 0.33757 0.33757 0.00000 + 20 4PZ 0.67341 0.33671 0.33671 0.00000 + 21 5PX 0.32313 0.16156 0.16156 0.00000 + 22 5PY 0.32313 0.16156 0.16156 0.00000 + 23 5PZ 0.28681 0.14340 0.14340 0.00000 + 24 6D 0 0.01797 0.00898 0.00898 0.00000 + 25 6D+1 0.01327 0.00664 0.00664 0.00000 + 26 6D-1 0.01327 0.00664 0.00664 0.00000 + 27 6D+2 0.00948 0.00474 0.00474 0.00000 + 28 6D-2 0.00948 0.00474 0.00474 0.00000 + 29 3 H 1S 0.75466 0.37733 0.37733 0.00000 + 30 2S 0.18426 0.09213 0.09213 0.00000 + 31 3PX 0.00536 0.00268 0.00268 0.00000 + 32 3PY 0.01856 0.00928 0.00928 0.00000 + 33 3PZ 0.00641 0.00321 0.00321 0.00000 + 34 4 H 1S 0.75466 0.37733 0.37733 0.00000 + 35 2S 0.18426 0.09213 0.09213 0.00000 + 36 3PX 0.01526 0.00763 0.00763 0.00000 + 37 3PY 0.00866 0.00433 0.00433 0.00000 + 38 3PZ 0.00641 0.00321 0.00321 0.00000 + 39 5 H 1S 0.75466 0.37733 0.37733 0.00000 + 40 2S 0.18426 0.09213 0.09213 0.00000 + 41 3PX 0.01526 0.00763 0.00763 0.00000 + 42 3PY 0.00866 0.00433 0.00433 0.00000 + 43 3PZ 0.00641 0.00321 0.00321 0.00000 + 44 6 H 1S 0.75466 0.37733 0.37733 0.00000 + 45 2S 0.18426 0.09213 0.09213 0.00000 + 46 3PX 0.00536 0.00268 0.00268 0.00000 + 47 3PY 0.01856 0.00928 0.00928 0.00000 + 48 3PZ 0.00641 0.00321 0.00321 0.00000 + 49 7 H 1S 0.75466 0.37733 0.37733 0.00000 + 50 2S 0.18426 0.09213 0.09213 0.00000 + 51 3PX 0.01526 0.00763 0.00763 0.00000 + 52 3PY 0.00866 0.00433 0.00433 0.00000 + 53 3PZ 0.00641 0.00321 0.00321 0.00000 + 54 8 H 1S 0.75466 0.37733 0.37733 0.00000 + 55 2S 0.18426 0.09213 0.09213 0.00000 + 56 3PX 0.01526 0.00763 0.00763 0.00000 + 57 3PY 0.00866 0.00433 0.00433 0.00000 + 58 3PZ 0.00641 0.00321 0.00321 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.526884 0.421682 0.410314 0.410314 0.410314 -0.029097 + 2 C 0.421682 4.526884 -0.029097 -0.029097 -0.029097 0.410314 + 3 H 0.410314 -0.029097 0.646171 -0.027215 -0.027215 0.006794 + 4 H 0.410314 -0.029097 -0.027215 0.646171 -0.027215 -0.005245 + 5 H 0.410314 -0.029097 -0.027215 -0.027215 0.646171 -0.005245 + 6 H -0.029097 0.410314 0.006794 -0.005245 -0.005245 0.646171 + 7 H -0.029097 0.410314 -0.005245 -0.005245 0.006794 -0.027215 + 8 H -0.029097 0.410314 -0.005245 0.006794 -0.005245 -0.027215 + 7 8 + 1 C -0.029097 -0.029097 + 2 C 0.410314 0.410314 + 3 H -0.005245 -0.005245 + 4 H -0.005245 0.006794 + 5 H 0.006794 -0.005245 + 6 H -0.027215 -0.027215 + 7 H 0.646171 -0.027215 + 8 H -0.027215 0.646171 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.092216 0.000000 + 2 C -0.092216 0.000000 + 3 H 0.030739 0.000000 + 4 H 0.030739 0.000000 + 5 H 0.030739 0.000000 + 6 H 0.030739 0.000000 + 7 H 0.030739 0.000000 + 8 H 0.030739 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 110.1839 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9290 YY= -14.9290 ZZ= -15.6034 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2248 YY= 0.2248 ZZ= -0.4496 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -29.2479 YYYY= -29.2479 ZZZZ= -94.6795 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2699 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.7493 XXZZ= -19.6303 YYZZ= -19.6303 + XXYZ= -1.2699 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.214222410300D+01 E-N=-2.679078266667D+02 KE= 7.907514686800D+01 + Symmetry AG KE= 3.901641256076D+01 + Symmetry BG KE= 2.025801368248D+00 + Symmetry AU KE= 1.757642513969D+00 + Symmetry BU KE= 3.627529042502D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.220238 16.024516 + 2 (A2U)--O -11.219657 16.029672 + 3 (A1G)--O -1.015997 1.278569 + 4 (A2U)--O -0.840645 1.229152 + 5 (EU)--O -0.593532 0.878821 + 6 (EU)--O -0.593532 0.878821 + 7 (A1G)--O -0.508284 1.192221 + 8 (EG)--O -0.484453 1.012901 + 9 (EG)--O -0.484453 1.012901 + 10 (A1G)--V 0.186378 0.585029 + 11 (A2U)--V 0.234986 0.712469 + 12 (EU)--V 0.254871 0.579855 + 13 (EU)--V 0.254871 0.579855 + 14 (EG)--V 0.285635 0.575227 + 15 (EG)--V 0.285635 0.575227 + 16 (A2U)--V 0.397503 1.013654 + 17 (EU)--V 0.590416 1.216330 + 18 (EU)--V 0.590416 1.216330 + 19 (A1G)--V 0.609212 1.287519 + 20 (EG)--V 0.691752 1.219698 + 21 (EG)--V 0.691752 1.219698 + 22 (A2U)--V 0.843751 2.502553 + 23 (EU)--V 0.891223 2.021793 + 24 (EU)--V 0.891223 2.021793 + 25 (EG)--V 0.893543 2.160213 + 26 (EG)--V 0.893543 2.160213 + 27 (A1G)--V 0.915049 2.181937 + 28 (A2U)--V 0.954250 2.249901 + 29 (EU)--V 1.126330 1.652760 + 30 (EU)--V 1.126330 1.652760 + 31 (A1G)--V 1.226684 1.900891 + 32 (EG)--V 1.460874 1.911006 + 33 (EG)--V 1.460874 1.911006 + 34 (A2U)--V 1.559934 2.148964 + 35 (A1U)--V 1.692286 2.041444 + 36 (A2G)--V 1.700950 2.049702 + 37 (A1G)--V 1.875170 2.658100 + 38 (EG)--V 1.880638 2.453770 + 39 (EG)--V 1.880638 2.453770 + 40 (EU)--V 1.928490 2.393507 + 41 (EU)--V 1.928490 2.393507 + 42 (EU)--V 1.949607 2.425201 + 43 (EU)--V 1.949607 2.425201 + 44 (A2U)--V 1.958648 2.874324 + 45 (EG)--V 2.084211 2.571191 + 46 (EG)--V 2.084211 2.571191 + 47 (A2U)--V 2.325358 3.125054 + 48 (A1G)--V 2.330687 2.810443 + 49 (EU)--V 2.444949 3.070522 + 50 (EU)--V 2.444949 3.070522 + 51 (EG)--V 2.544872 3.466394 + 52 (EG)--V 2.544872 3.466394 + 53 (A2U)--V 2.751401 4.187966 + 54 (A1G)--V 2.764856 4.130216 + 55 (EG)--V 2.877701 3.992895 + 56 (EG)--V 2.877701 3.992895 + 57 (EU)--V 2.941880 4.518475 + 58 (EU)--V 2.941880 4.518475 + Total kinetic energy from orbitals= 7.907514686800D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H6\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1 + .09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.09 + 484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H + ,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-1 + 20.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2349063\MP2=-79.537 + 2367\MP3=-79.5695698\PUHF=-79.2349063\PMP2-0=-79.5372367\MP4SDQ=-79.57 + 37416\CCSD=-79.5743165\CCSD(T)=-79.5826273\RMSD=6.730e-09\PG=D03D [C3( + C1.C1),3SGD(H2)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 0 days 0 hours 1 minutes 21.5 seconds. + File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:37 2019. diff --git a/Ref/Molecules/g09/CH.inp b/Ref/Molecules/g09/CH.inp deleted file mode 100644 index 691b0a7..0000000 --- a/Ref/Molecules/g09/CH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -C -H,1,RCH - -RCH=1.13062603 diff --git a/Ref/Molecules/g09/CH.out b/Ref/Molecules/g09/CH.out new file mode 100644 index 0000000..4fda20c --- /dev/null +++ b/Ref/Molecules/g09/CH.out @@ -0,0 +1,939 @@ + Entering Gaussian System, Link 0=g09 + Input=CH.inp + Output=CH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39841.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39842. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 RCH + Variables: + RCH 1.13063 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 1 + AtmWgt= 12.0000000 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.130626 + --------------------------------------------------------------------- + Stoichiometry CH(2) + Framework group C*V[C*(HC)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.161518 + 2 1 0 0.000000 0.000000 -0.969108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 + Leave Link 202 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.305224793630 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.831348761781 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.831348761781 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 4 alpha electrons 3 beta electrons + nuclear repulsion energy 2.8082347012 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 7.81D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.2079523762217 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + Leave Link 401 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.2633207029640 + DIIS: error= 3.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02 + ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 + IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.170 Goal= None Shift= 0.000 + GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: -0.108D+01 0.208D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.904D+00 0.190D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F + DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 + Coeff-Com: -0.150D+00 0.253D+00 0.897D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.149D+00 0.250D+00 0.898D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F + DIIS: error= 2.58D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04 + ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 + Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F + DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05 + ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00 + Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01 + Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F + DIIS: error= 1.67D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06 + ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00 + Coeff: 0.130D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01 + Coeff-Com: -0.239D+00 0.119D+01 + Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01 + Coeff: -0.239D+00 0.119D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02 + Coeff-Com: 0.340D-01-0.272D+00 0.124D+01 + Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02 + Coeff: 0.340D-01-0.272D+00 0.124D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08 + + SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles + NFock= 9 Conv=0.83D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 3.83D-05 + Largest valence mixing into a core orbital is 1.61D-04 + Largest core mixing into a valence orbital is 5.75D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 4 NBE= 3 NFC= 1 NFV= 0 + NROrb= 18 NOA= 3 NOB= 2 NVA= 15 NVB= 16 + Singles contribution to E2= -0.2511834218D-02 + Leave Link 801 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33383986 + LASXX= 1930 LTotXX= 1930 LenRXX= 1930 + LTotAB= 2496 MaxLAS= 11340 LenRXY= 11340 + NonZer= 12636 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 734166 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33383986 + LASXX= 1396 LTotXX= 1396 LenRXX= 7560 + LTotAB= 1251 MaxLAS= 7560 LenRXY= 1251 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729707 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3384812786D-02 E2= -0.9159144582D-02 + alpha-beta T2 = 0.2716232471D-01 E2= -0.6942699736D-01 + beta-beta T2 = 0.8825192226D-03 E2= -0.2405493941D-02 + ANorm= 0.1016273435D+01 + E2 = -0.8350347010D-01 EUMP2 = -0.38352193373231D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38352193373D+02 + Leave Link 804 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.20549040D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1389007D-02 conv= 1.00D-05. + RLE energy= -0.0820112097 + E3= -0.19031440D-01 EROMP3= -0.38371224814D+02 + E4(SDQ)= -0.44303053D-02 ROMP4(SDQ)= -0.38375655119D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.81982577E-01 E(Corr)= -38.350672480 + NORM(A)= 0.10156150D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.3744487D-01 conv= 1.00D-05. + RLE energy= -0.0836527388 + DE(Corr)= -0.10065575 E(CORR)= -38.369345652 Delta=-1.87D-02 + NORM(A)= 0.10163145D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2977907D-01 conv= 1.00D-05. + RLE energy= -0.0883276894 + DE(Corr)= -0.10110512 E(CORR)= -38.369795022 Delta=-4.49D-04 + NORM(A)= 0.10186756D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.0672213D-01 conv= 1.00D-05. + RLE energy= -0.1062995455 + DE(Corr)= -0.10261932 E(CORR)= -38.371309227 Delta=-1.51D-03 + NORM(A)= 0.10309114D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.6063613D-02 conv= 1.00D-05. + RLE energy= -0.1084381716 + DE(Corr)= -0.10838719 E(CORR)= -38.377077095 Delta=-5.77D-03 + NORM(A)= 0.10328072D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.0083213D-03 conv= 1.00D-05. + RLE energy= -0.1093313516 + DE(Corr)= -0.10905332 E(CORR)= -38.377743221 Delta=-6.66D-04 + NORM(A)= 0.10336733D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.0080006D-04 conv= 1.00D-05. + RLE energy= -0.1093547861 + DE(Corr)= -0.10934478 E(CORR)= -38.378034684 Delta=-2.91D-04 + NORM(A)= 0.10337083D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.8628068D-04 conv= 1.00D-05. + RLE energy= -0.1093508983 + DE(Corr)= -0.10935122 E(CORR)= -38.378041120 Delta=-6.44D-06 + NORM(A)= 0.10337084D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.6606079D-05 conv= 1.00D-05. + RLE energy= -0.1093508315 + DE(Corr)= -0.10935073 E(CORR)= -38.378040636 Delta= 4.84D-07 + NORM(A)= 0.10337091D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2721677D-05 conv= 1.00D-05. + RLE energy= -0.1093507758 + DE(Corr)= -0.10935080 E(CORR)= -38.378040702 Delta=-6.62D-08 + NORM(A)= 0.10337092D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.2539808D-06 conv= 1.00D-05. + RLE energy= -0.1093507560 + DE(Corr)= -0.10935078 E(CORR)= -38.378040681 Delta= 2.09D-08 + NORM(A)= 0.10337092D+01 + CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05 + Largest amplitude= 9.95D-02 + Time for triples= 0.84 seconds. + T4(CCSD)= -0.18692116D-02 + T5(CCSD)= -0.19561498D-05 + CCSD(T)= -0.38379911849D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:44 2019, MaxMem= 33554432 cpu: 2.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 + Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563 + Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085 + Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O V + Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889 + 1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000 + 2 2S 0.01492 0.40712 0.23475 0.00000 0.00000 + 3 3S -0.00432 0.37243 0.45730 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233 + 5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000 + 6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740 + 8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000 + 9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000 + 10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486 + 12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000 + 13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000 + 16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779 + 18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000 + 19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476 + 1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265 + 2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846 + 3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806 + 4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000 + 5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000 + 6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561 + 7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000 + 8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000 + 9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430 + 10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587 + 11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000 + 12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000 + 13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833 + 16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861 + 17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000 + 18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000 + 19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117 + 1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034 + 2 2S -1.63251 0.00000 0.00000 0.00000 0.00930 + 3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444 + 4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000 + 5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000 + 6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026 + 7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000 + 8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000 + 9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298 + 10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397 + 11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000 + 12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000 + 13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310 + 16 2S -1.79349 0.00000 0.00000 0.00000 0.01164 + 17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000 + 18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000 + 19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545 + 16 17 18 19 + V V V V + Eigenvalues -- 1.82447 1.99329 1.99480 2.64071 + 1 1 C 1S -0.02403 0.00000 0.00000 0.05648 + 2 2S -0.41230 0.00000 0.00000 -0.48850 + 3 3S 0.65430 0.00000 0.00000 -1.27934 + 4 4PX 0.00000 -0.10297 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.09612 0.00000 + 6 4PZ 0.18998 0.00000 0.00000 1.04759 + 7 5PX 0.00000 -0.22869 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.23031 0.00000 + 9 5PZ -0.59092 0.00000 0.00000 0.78989 + 10 6D 0 0.96270 0.00000 0.00000 -1.14463 + 11 6D+1 0.00000 0.87263 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.87206 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00203 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.83706 0.00000 0.00000 1.50839 + 16 2S -0.05181 0.00000 0.00000 0.82516 + 17 3PX 0.00000 1.04871 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.04929 0.00000 + 19 3PZ 0.41006 0.00000 0.00000 1.59731 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03978 + 2 2S -0.08419 0.22108 + 3 3S -0.12058 0.25891 0.34784 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241 + 6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31351 + 9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000 + 10 6D 0 0.00231 -0.00238 -0.01130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01801 + 13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000 + 16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287 + 19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.22880 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.23269 + 9 5PZ 0.13070 0.00000 0.00000 0.07711 + 10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000 + 13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624 + 16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000 + 19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00077 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989 + 16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329 + 16 17 18 19 + 16 2S 0.02905 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00039 + 19 3PZ 0.00344 0.00000 0.00000 0.00122 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03978 + 2 2S -0.08419 0.22108 + 3 3S -0.12058 0.25891 0.34784 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000 + 10 6D 0 0.00231 -0.00238 -0.01130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000 + 16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.22880 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.13070 0.00000 0.00000 0.07711 + 10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624 + 16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989 + 16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329 + 16 17 18 19 + 16 2S 0.02905 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00344 0.00000 0.00000 0.00122 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07957 + 2 2S -0.03471 0.44215 + 3 3S -0.04331 0.41447 0.69569 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16640 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00251 0.03651 -0.01700 0.00000 0.00000 + 16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257 + 19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.45760 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.23269 + 9 5PZ 0.13874 0.00000 0.00000 0.15422 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.13680 0.00000 0.00000 0.10663 0.01287 + 16 2S 0.03421 0.00000 0.00000 0.04980 0.00114 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000 + 19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00077 + 13 6D+2 0.00000 0.00000 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09181 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.05810 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00039 + 19 3PZ 0.00000 0.00000 0.00000 0.00244 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99918 0.99959 0.99959 0.00000 + 2 2S 0.85604 0.42802 0.42802 0.00000 + 3 3S 0.98217 0.49109 0.49109 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.59137 0.59137 0.00000 0.59137 + 6 4PZ 0.77472 0.38736 0.38736 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.40176 0.40176 0.00000 0.40176 + 9 5PZ 0.44969 0.22484 0.22484 0.00000 + 10 6D 0 0.01768 0.00884 0.00884 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00100 0.00100 0.00000 0.00100 + 13 6D+2 0.00001 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.74489 0.37244 0.37244 0.00000 + 16 2S 0.15305 0.07653 0.07653 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00587 0.00587 0.00000 0.00587 + 19 3PZ 0.02256 0.01128 0.01128 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.771602 0.302029 + 2 H 0.302029 0.624340 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.988662 0.005473 + 2 H 0.005473 0.000392 + Mulliken charges and spin densities: + 1 2 + 1 C -0.073631 0.994135 + 2 H 0.073631 0.005865 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 19.2827 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4906 YY= -7.5259 ZZ= -7.6564 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4004 YY= -0.6349 ZZ= -0.7654 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.7457 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01 + Symmetry A1 KE= 3.702063835761D+01 + Symmetry A2 KE= 5.606196710394D-37 + Symmetry B1 KE= 9.075400226448D-33 + Symmetry B2 KE= 1.210247178430D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -11.325631 16.049874 + 2 O -0.867819 1.293719 + 3 O -0.469346 1.166727 + 4 O -0.410551 1.210247 + 5 V 0.048886 0.820310 + 6 V 0.206946 0.636115 + 7 V 0.635899 1.222255 + 8 V 0.646001 1.831558 + 9 V 0.725630 2.217725 + 10 V 0.744759 2.040403 + 11 V 0.921647 2.055898 + 12 V 1.210825 1.754288 + 13 V 1.235263 1.756121 + 14 V 1.370854 1.925000 + 15 V 1.371172 1.924997 + 16 V 1.824471 2.446343 + 17 V 1.993289 2.430714 + 18 V 1.994797 2.428778 + 19 V 2.640713 4.045635 + Total kinetic energy from orbitals= 3.944113271447D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.615022 1.227226 -0.612204 + 2 Atom -0.066532 -0.000985 0.067518 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000 + Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000 + + Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000 + Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\V + ersion=ES64L-G09RevD.01\HF=-38.2686899\MP2=-38.3521934\MP3=-38.3712248 + \PUHF=-38.2686899\PMP2-0=-38.3521934\MP4SDQ=-38.3756551\CCSD=-38.37804 + 07\CCSD(T)=-38.3799118\RMSD=8.305e-09\PG=C*V [C*(H1C1)]\\@ + + + WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. + -- HISTORY OF CHINESE WRITING + + TAI T'UNG, 13TH CENTURY + Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:45 2019. diff --git a/Ref/Molecules/g09/CH2_1A1.out b/Ref/Molecules/g09/CH2_1A1.out new file mode 100644 index 0000000..684e4d8 --- /dev/null +++ b/Ref/Molecules/g09/CH2_1A1.out @@ -0,0 +1,1128 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_1A1.inp + Output=CH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39843.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39844. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:45 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 CH + H 1 CH 2 HCH + Variables: + CH 1.11793 + HCH 99.85526 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.117929 + 3 1 0 1.101432 0.000000 -0.191345 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.117929 0.000000 + 3 H 1.117929 1.710950 0.000000 + Stoichiometry CH2 + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.179918 + 2 1 0 0.000000 0.855475 -0.539754 + 3 1 0 0.000000 -0.855475 -0.539754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 + Leave Link 202 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.339995817360 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.339995817360 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.339995817360 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 4 alpha electrons 4 beta electrons + nuclear repulsion energy 5.9895466256 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 4.66D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.9077988861877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8604413466763 + DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8604413466763 IErMin= 1 ErrMin= 2.93D-02 + ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 + IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.489 Goal= None Shift= 0.000 + GapD= 0.489 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.93D-03 MaxDP=6.69D-02 OVMax= 6.69D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.8797457541194 Delta-E= -0.019304407443 Rises=F Damp=F + DIIS: error= 6.12D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.8797457541194 IErMin= 2 ErrMin= 6.12D-03 + ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.35D-02 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 + Coeff-Com: 0.836D-01 0.916D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.785D-01 0.921D+00 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=1.67D-03 MaxDP=2.28D-02 DE=-1.93D-02 OVMax= 1.30D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.8807479081492 Delta-E= -0.001002154030 Rises=F Damp=F + DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.8807479081492 IErMin= 3 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.08D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: -0.185D-01 0.438D-01 0.975D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.182D-01 0.432D-01 0.975D+00 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=2.38D-04 MaxDP=2.29D-03 DE=-1.00D-03 OVMax= 2.89D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.8807855490532 Delta-E= -0.000037640904 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.8807855490532 IErMin= 4 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 2.20D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: 0.541D-02-0.313D-01-0.324D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.540D-02-0.312D-01-0.323D+00 0.135D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=8.25D-04 DE=-3.76D-05 OVMax= 1.09D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.8807880727399 Delta-E= -0.000002523687 Rises=F Damp=F + DIIS: error= 3.65D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.8807880727399 IErMin= 5 ErrMin= 3.65D-05 + ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01 + Coeff: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=2.58D-04 DE=-2.52D-06 OVMax= 2.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.8807881445023 Delta-E= -0.000000071762 Rises=F Damp=F + DIIS: error= 6.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.8807881445023 IErMin= 6 ErrMin= 6.58D-06 + ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 1.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01 + Coeff: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=5.28D-05 DE=-7.18D-08 OVMax= 4.26D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.8807881464723 Delta-E= -0.000000001970 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.8807881464723 IErMin= 7 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 4.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00 + Coeff-Com: 0.151D+01 + Coeff: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00 + Coeff: 0.151D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=8.90D-06 DE=-1.97D-09 OVMax= 1.01D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -38.8807881465993 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.8807881465993 IErMin= 8 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 3.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01 + Coeff-Com: -0.352D+00 0.126D+01 + Coeff: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01 + Coeff: -0.352D+00 0.126D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=6.01D-08 MaxDP=7.07D-07 DE=-1.27D-10 OVMax= 8.20D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -38.8807881466006 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.28D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.8807881466006 IErMin= 9 ErrMin= 1.28D-08 + ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 4.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01 + Coeff-Com: 0.596D-01-0.291D+00 0.124D+01 + Coeff: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01 + Coeff: 0.596D-01-0.291D+00 0.124D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=4.71D-09 MaxDP=3.30D-08 DE=-1.32D-12 OVMax= 5.04D-08 + + SCF Done: E(ROHF) = -38.8807881466 A.U. after 9 cycles + NFock= 9 Conv=0.47D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.881068707351D+01 PE=-1.022916397317D+02 EE= 1.861061788596D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.34D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Largest valence mixing into a core orbital is 1.34D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 4 NBE= 4 NFC= 1 NFV= 0 + NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20 + Singles contribution to E2= -0.4076271863D-16 + Leave Link 801 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33378391 + LASXX= 4256 LTotXX= 4256 LenRXX= 9392 + LTotAB= 5136 MaxLAS= 17388 LenRXY= 0 + NonZer= 13648 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1468572 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33378391 + LASXX= 4256 LTotXX= 4256 LenRXX= 8068 + LTotAB= 3812 MaxLAS= 17388 LenRXY= 0 + NonZer= 12324 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1467248 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2984475343D-02 E2= -0.8177268825D-02 + alpha-beta T2 = 0.3530601211D-01 E2= -0.9425174112D-01 + beta-beta T2 = 0.2984475343D-02 E2= -0.8177268825D-02 + ANorm= 0.1020428813D+01 + E2 = -0.1106062788D+00 EUMP2 = -0.38991394425369D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.38880788147D+02 E(PMP2)= -0.38991394425D+02 + Leave Link 804 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.22959217D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5546634D-02 conv= 1.00D-05. + RLE energy= -0.1086419102 + E3= -0.20959330D-01 EROMP3= -0.39012353756D+02 + E4(SDQ)= -0.42771941D-02 ROMP4(SDQ)= -0.39016630950D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10860639 E(Corr)= -38.989394539 + NORM(A)= 0.10196192D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6262835D-01 conv= 1.00D-05. + RLE energy= -0.1107450253 + DE(Corr)= -0.12920295 E(CORR)= -39.009991093 Delta=-2.06D-02 + NORM(A)= 0.10204809D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5205921D-01 conv= 1.00D-05. + RLE energy= -0.1155588998 + DE(Corr)= -0.12974602 E(CORR)= -39.010534165 Delta=-5.43D-04 + NORM(A)= 0.10228710D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2627507D-01 conv= 1.00D-05. + RLE energy= -0.1279644168 + DE(Corr)= -0.13124652 E(CORR)= -39.012034665 Delta=-1.50D-03 + NORM(A)= 0.10312447D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.8520343D-02 conv= 1.00D-05. + RLE energy= -0.1388733971 + DE(Corr)= -0.13527159 E(CORR)= -39.016059736 Delta=-4.03D-03 + NORM(A)= 0.10415582D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.6360153D-03 conv= 1.00D-05. + RLE energy= -0.1386406566 + DE(Corr)= -0.13875801 E(CORR)= -39.019546157 Delta=-3.49D-03 + NORM(A)= 0.10414471D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6387493D-03 conv= 1.00D-05. + RLE energy= -0.1387186829 + DE(Corr)= -0.13867859 E(CORR)= -39.019466735 Delta= 7.94D-05 + NORM(A)= 0.10416724D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.0336022D-04 conv= 1.00D-05. + RLE energy= -0.1387252808 + DE(Corr)= -0.13871689 E(CORR)= -39.019505038 Delta=-3.83D-05 + NORM(A)= 0.10417008D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0519786D-04 conv= 1.00D-05. + RLE energy= -0.1387207639 + DE(Corr)= -0.13872296 E(CORR)= -39.019511104 Delta=-6.07D-06 + NORM(A)= 0.10416907D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.8766877D-05 conv= 1.00D-05. + RLE energy= -0.1387199163 + DE(Corr)= -0.13872045 E(CORR)= -39.019508596 Delta= 2.51D-06 + NORM(A)= 0.10416890D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5345141D-05 conv= 1.00D-05. + RLE energy= -0.1387201045 + DE(Corr)= -0.13872003 E(CORR)= -39.019508177 Delta= 4.19D-07 + NORM(A)= 0.10416898D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.0108953D-06 conv= 1.00D-05. + RLE energy= -0.1387202235 + DE(Corr)= -0.13872014 E(CORR)= -39.019508288 Delta=-1.11D-07 + NORM(A)= 0.10416903D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8863228D-06 conv= 1.00D-05. + RLE energy= -0.1387202931 + DE(Corr)= -0.13872025 E(CORR)= -39.019508396 Delta=-1.09D-07 + NORM(A)= 0.10416904D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.5359517D-07 conv= 1.00D-05. + RLE energy= -0.1387202964 + DE(Corr)= -0.13872030 E(CORR)= -39.019508443 Delta=-4.67D-08 + NORM(A)= 0.10416904D+01 + CI/CC converged in 14 iterations to DelEn=-4.67D-08 Conv= 1.00D-07 ErrA1= 5.54D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 4 4 5 5 -0.136127D+00 + Largest amplitude= 1.36D-01 + Time for triples= 1.63 seconds. + T4(CCSD)= -0.29440140D-02 + T5(CCSD)= 0.23593423D-04 + CCSD(T)= -0.39022428864D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 + Alpha virt. eigenvalues -- 0.06236 0.19439 0.25925 0.58312 0.69688 + Alpha virt. eigenvalues -- 0.73767 0.78727 0.85894 1.00758 1.19050 + Alpha virt. eigenvalues -- 1.21700 1.28296 1.74329 1.77009 1.92729 + Alpha virt. eigenvalues -- 1.99579 2.02931 2.29434 2.63470 2.73756 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V + Eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 0.06236 + 1 1 C 1S 0.99751 -0.18124 0.00000 -0.09443 0.00000 + 2 2S 0.01625 0.38885 0.00000 0.21429 0.00000 + 3 3S -0.00509 0.31132 0.00000 0.42097 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.43792 + 5 4PY 0.00000 0.00000 0.43689 0.00000 0.00000 + 6 4PZ -0.00305 -0.12605 0.00000 0.49461 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.68503 + 8 5PY 0.00000 0.00000 0.18828 0.00000 0.00000 + 9 5PZ 0.00139 -0.02197 0.00000 0.37160 0.00000 + 10 6D 0 0.00059 0.00773 0.00000 -0.03100 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03021 + 12 6D-1 0.00000 0.00000 -0.04709 0.00000 0.00000 + 13 6D+2 -0.00106 -0.00715 0.00000 0.00989 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00080 0.24374 0.32113 -0.15628 0.00000 + 16 2S 0.00133 0.03914 0.14758 -0.07328 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01626 + 18 3PY 0.00083 -0.02545 -0.00847 0.01119 0.00000 + 19 3PZ -0.00061 0.01550 0.01689 0.00833 0.00000 + 20 3 H 1S -0.00080 0.24374 -0.32113 -0.15628 0.00000 + 21 2S 0.00133 0.03914 -0.14758 -0.07328 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.01626 + 23 3PY -0.00083 0.02545 -0.00847 -0.01119 0.00000 + 24 3PZ -0.00061 0.01550 -0.01689 0.00833 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.19439 0.25925 0.58312 0.69688 0.73767 + 1 1 C 1S -0.10180 0.00000 0.00000 0.06064 0.00000 + 2 2S 0.08162 0.00000 0.00000 -0.23579 0.00000 + 3 3S 1.80956 0.00000 0.00000 -0.54637 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 1.08085 + 5 4PY 0.00000 -0.34580 -0.24413 0.00000 0.00000 + 6 4PZ -0.20515 0.00000 0.00000 -0.76768 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.98109 + 8 5PY 0.00000 -1.24082 1.07541 0.00000 0.00000 + 9 5PZ -0.77954 0.00000 0.00000 1.39309 0.00000 + 10 6D 0 0.02015 0.00000 0.00000 0.00176 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01157 + 12 6D-1 0.00000 0.04379 0.13135 0.00000 0.00000 + 13 6D+2 -0.02140 0.00000 0.00000 -0.06649 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01304 0.04091 -0.69018 0.43604 0.00000 + 16 2S -1.36284 1.73860 0.20147 0.22796 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 + 18 3PY 0.01687 -0.02143 -0.00207 -0.02745 0.00000 + 19 3PZ -0.00996 0.01103 0.02631 0.01411 0.00000 + 20 3 H 1S -0.01304 -0.04091 0.69018 0.43604 0.00000 + 21 2S -1.36284 -1.73860 -0.20147 0.22796 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 + 23 3PY -0.01687 -0.02143 -0.00207 0.02745 0.00000 + 24 3PZ -0.00996 -0.01103 -0.02631 0.01411 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V + Eigenvalues -- 0.78727 0.85894 1.00758 1.19050 1.21700 + 1 1 C 1S 0.04394 0.00000 -0.01024 -0.01525 0.00000 + 2 2S 0.07020 0.00000 -1.79308 -0.28861 0.00000 + 3 3S -0.06245 0.00000 3.51263 0.65358 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.88596 0.00000 0.00000 0.00000 + 6 4PZ 0.53879 0.00000 0.12415 -0.13598 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.61423 0.00000 0.00000 0.00000 + 9 5PZ -0.19403 0.00000 -0.94881 -0.35862 0.00000 + 10 6D 0 0.01673 0.00000 0.03796 -0.61228 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.30141 0.00000 0.00000 0.00000 + 13 6D+2 -0.28015 0.00000 0.03870 -0.04486 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65353 + 15 2 H 1S 0.71320 0.32127 -0.09465 -0.19074 0.00000 + 16 2S -0.47885 -1.42690 -1.17189 -0.14884 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.36417 + 18 3PY 0.19397 0.14224 0.10019 0.22130 0.00000 + 19 3PZ -0.03356 -0.18473 -0.15559 0.28288 0.00000 + 20 3 H 1S 0.71320 -0.32127 -0.09465 -0.19074 0.00000 + 21 2S -0.47885 1.42690 -1.17189 -0.14884 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.36417 + 23 3PY -0.19397 0.14224 -0.10019 -0.22130 0.00000 + 24 3PZ -0.03356 0.18473 -0.15559 0.28288 0.00000 + 16 17 18 19 20 + (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V + Eigenvalues -- 1.28296 1.74329 1.77009 1.92729 1.99579 + 1 1 C 1S 0.00000 -0.04756 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.64642 0.00000 0.00000 0.00000 + 3 3S 0.00000 1.43315 0.00000 0.00000 0.00000 + 4 4PX 0.14082 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.11407 0.23750 0.00000 + 6 4PZ 0.00000 0.07132 0.00000 0.00000 0.00000 + 7 5PX 0.12383 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.36163 -0.47848 0.00000 + 9 5PZ 0.00000 -0.70384 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.24942 0.00000 0.00000 0.00000 + 11 6D+1 0.74284 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.17266 0.87865 0.00000 + 13 6D+2 0.00000 -0.97703 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.92640 + 15 2 H 1S 0.00000 -0.66526 0.04296 0.56934 0.00000 + 16 2S 0.00000 -0.24996 0.11694 -0.17743 0.00000 + 17 3PX -0.32202 0.00000 0.00000 0.00000 -0.72439 + 18 3PY 0.00000 -0.13138 0.49586 0.34642 0.00000 + 19 3PZ 0.00000 0.11587 0.58897 -0.18992 0.00000 + 20 3 H 1S 0.00000 -0.66526 -0.04296 -0.56934 0.00000 + 21 2S 0.00000 -0.24996 -0.11694 0.17743 0.00000 + 22 3PX -0.32202 0.00000 0.00000 0.00000 0.72439 + 23 3PY 0.00000 0.13138 0.49586 0.34642 0.00000 + 24 3PZ 0.00000 0.11587 -0.58897 0.18992 0.00000 + 21 22 23 24 + (B1)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 2.02931 2.29434 2.63470 2.73756 + 1 1 C 1S 0.00000 -0.01623 -0.06640 0.00000 + 2 2S 0.00000 -0.20492 0.79333 0.00000 + 3 3S 0.00000 0.54483 1.61980 0.00000 + 4 4PX -0.17180 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -1.22253 + 6 4PZ 0.00000 -0.10216 -0.97627 0.00000 + 7 5PX -0.33667 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 -0.95268 + 9 5PZ 0.00000 -0.52409 -0.63460 0.00000 + 10 6D 0 0.00000 1.01746 0.21289 0.00000 + 11 6D+1 0.81658 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.47268 + 13 6D+2 0.00000 0.41289 -0.73272 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.15009 -0.98940 1.22694 + 16 2S 0.00000 -0.16837 -0.54704 0.59390 + 17 3PX 0.77970 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.51683 0.88164 -0.86327 + 19 3PZ 0.00000 0.65302 -0.69326 0.78008 + 20 3 H 1S 0.00000 -0.15009 -0.98940 -1.22694 + 21 2S 0.00000 -0.16837 -0.54704 -0.59390 + 22 3PX 0.77970 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.51683 -0.88164 -0.86327 + 24 3PZ 0.00000 0.65302 -0.69326 -0.78008 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03680 + 2 2S -0.07450 0.19739 + 3 3S -0.10125 0.21118 0.27417 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087 + 6 4PZ -0.02691 0.05692 0.16899 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08226 + 9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000 + 10 6D 0 0.00212 -0.00363 -0.01065 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02057 + 13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030 + 16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370 + 19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738 + 20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030 + 21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370 + 24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738 + 6 7 8 9 10 + 6 4PZ 0.26054 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.03545 + 9 5PZ 0.18656 0.00000 0.00000 0.13857 + 10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000 + 13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673 + 16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054 + 19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014 + 20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673 + 21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054 + 24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00015 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696 + 16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067 + 19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790 + 20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929 + 21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523 + 24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295 + 16 17 18 19 20 + 16 2S 0.02868 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00307 0.00000 0.00085 + 19 3PZ 0.00249 0.00000 -0.00044 0.00060 + 20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696 + 21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067 + 24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790 + 21 22 23 24 + 21 2S 0.02868 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00307 0.00000 0.00085 + 24 3PZ 0.00249 0.00000 0.00044 0.00060 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03680 + 2 2S -0.07450 0.19739 + 3 3S -0.10125 0.21118 0.27417 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087 + 6 4PZ -0.02691 0.05692 0.16899 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08226 + 9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000 + 10 6D 0 0.00212 -0.00363 -0.01065 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02057 + 13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030 + 16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370 + 19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738 + 20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030 + 21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370 + 24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738 + 6 7 8 9 10 + 6 4PZ 0.26054 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.03545 + 9 5PZ 0.18656 0.00000 0.00000 0.13857 + 10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000 + 13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673 + 16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054 + 19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014 + 20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673 + 21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054 + 24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00015 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696 + 16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067 + 19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790 + 20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929 + 21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523 + 24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295 + 16 17 18 19 20 + 16 2S 0.02868 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00307 0.00000 0.00085 + 19 3PZ 0.00249 0.00000 -0.00044 0.00060 + 20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696 + 21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067 + 24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790 + 21 22 23 24 + 21 2S 0.02868 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00307 0.00000 0.00085 + 24 3PZ 0.00249 0.00000 0.00044 0.00060 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07360 + 2 2S -0.03072 0.39477 + 3 3S -0.03637 0.33807 0.54833 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.38175 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08732 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147 + 16 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY -0.00060 0.00446 0.00120 0.00000 0.00115 + 19 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449 + 20 3 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147 + 21 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00060 0.00446 0.00120 0.00000 0.00115 + 24 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449 + 6 7 8 9 10 + 6 4PZ 0.52107 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.07090 + 9 5PZ 0.19804 0.00000 0.00000 0.27714 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00204 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065 + 16 2S 0.01113 0.00000 0.02286 0.01944 0.00005 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028 + 19 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007 + 20 3 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065 + 21 2S 0.01113 0.00000 0.02286 0.01944 0.00005 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028 + 24 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00443 + 13 6D+2 0.00000 0.00000 0.00030 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.01029 0.00133 0.00000 0.37392 + 16 2S 0.00000 0.00096 0.00008 0.00000 0.09367 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00014 -0.00003 0.00000 0.00000 + 19 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000 + 20 3 H 1S 0.00000 0.01029 0.00133 0.00000 -0.00273 + 21 2S 0.00000 0.00096 0.00008 0.00000 -0.01302 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00014 -0.00003 0.00000 0.00099 + 24 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.05737 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00169 + 19 3PZ 0.00000 0.00000 0.00000 0.00119 + 20 3 H 1S -0.01302 0.00000 0.00099 0.00000 0.37392 + 21 2S -0.01572 0.00000 0.00018 0.00000 0.09367 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00018 0.00000 0.00021 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.05737 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00000 0.00000 0.00169 + 24 3PZ 0.00000 0.00000 0.00000 0.00119 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99897 0.99949 0.99949 0.00000 + 2 2S 0.79660 0.39830 0.39830 0.00000 + 3 3S 0.82159 0.41079 0.41079 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.68470 0.34235 0.34235 0.00000 + 6 4PZ 0.85711 0.42855 0.42855 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.30962 0.15481 0.15481 0.00000 + 9 5PZ 0.61076 0.30538 0.30538 0.00000 + 10 6D 0 0.00415 0.00208 0.00208 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.02739 0.01370 0.01370 0.00000 + 13 6D+2 0.00308 0.00154 0.00154 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.74295 0.37147 0.37147 0.00000 + 16 2S 0.17042 0.08521 0.08521 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01614 0.00807 0.00807 0.00000 + 19 3PZ 0.01351 0.00675 0.00675 0.00000 + 20 3 H 1S 0.74295 0.37147 0.37147 0.00000 + 21 2S 0.17042 0.08521 0.08521 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.01614 0.00807 0.00807 0.00000 + 24 3PZ 0.01351 0.00675 0.00675 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.387014 0.363473 0.363473 + 2 H 0.363473 0.621502 -0.041956 + 3 H 0.363473 -0.041956 0.621502 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.113960 0.000000 + 2 H 0.056980 0.000000 + 3 H 0.056980 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 24.8489 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9488 Tot= 1.9488 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1657 YY= -7.2068 ZZ= -9.2883 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3879 YY= 0.3468 ZZ= -1.7347 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4588 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5631 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3481 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.2732 YYYY= -14.4748 ZZZZ= -16.1955 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.5001 XXZZ= -3.5560 YYZZ= -4.6959 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.989546625603D+00 E-N=-1.022916397448D+02 KE= 3.881068707351D+01 + Symmetry A1 KE= 3.689597374150D+01 + Symmetry A2 KE= 4.482897757123D-35 + Symmetry B1 KE= 7.191445224018D-33 + Symmetry B2 KE= 1.914713332009D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.296126 16.040922 + 2 (A1)--O -0.887721 1.251110 + 3 (B2)--O -0.552317 0.957357 + 4 (A1)--O -0.393694 1.155955 + 5 (B1)--V 0.062360 0.798257 + 6 (A1)--V 0.194392 0.607702 + 7 (B2)--V 0.259251 0.634706 + 8 (B2)--V 0.583121 1.069262 + 9 (A1)--V 0.696880 1.643702 + 10 (B1)--V 0.737668 2.217909 + 11 (A1)--V 0.787266 1.847042 + 12 (B2)--V 0.858938 2.130135 + 13 (A1)--V 1.007581 1.989740 + 14 (A1)--V 1.190502 1.713616 + 15 (A2)--V 1.217003 1.722758 + 16 (B1)--V 1.282956 1.798148 + 17 (A1)--V 1.743293 2.334618 + 18 (B2)--V 1.770086 2.153297 + 19 (B2)--V 1.927286 2.545354 + 20 (A2)--V 1.995795 2.417446 + 21 (B1)--V 2.029307 2.467777 + 22 (A1)--V 2.294340 2.732667 + 23 (A1)--V 2.634700 4.110122 + 24 (B2)--V 2.737563 4.179614 + Total kinetic energy from orbitals= 3.881068707351D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1 + .11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.88 + 07881\MP2=-38.9913944\MP3=-39.0123538\PUHF=-38.8807881\PMP2-0=-38.9913 + 944\MP4SDQ=-39.0166309\CCSD=-39.0195084\CCSD(T)=-39.0224289\RMSD=4.708 + e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + A politician is a person who can make waves and then + make you think he's the only one who can save the ship. + -- Ivern Ball + Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:56 2019. diff --git a/Ref/Molecules/g09/CH2_3B1.out b/Ref/Molecules/g09/CH2_3B1.out new file mode 100644 index 0000000..33d8cfb --- /dev/null +++ b/Ref/Molecules/g09/CH2_3B1.out @@ -0,0 +1,1143 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_3B1.inp + Output=CH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39845.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39846. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + H 1 RCH + H 1 RCH 2 HCH + Variables: + RCH 1.08097 + HCH 133.83742 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.080973 + 3 1 0 0.779715 0.000000 -0.748698 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.080973 0.000000 + 3 H 1.080973 1.988882 0.000000 + Stoichiometry CH2(3) + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.105945 + 2 1 0 0.000000 0.994441 -0.317836 + 3 1 0 0.000000 -0.994441 -0.317836 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 + Leave Link 202 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.200207624013 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.200207624013 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.200207624013 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 6.1405196942 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 4.98D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.8672168094300 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8969143921948 + DIIS: error= 3.17D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8969143921948 IErMin= 1 ErrMin= 3.17D-02 + ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02 + IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.268 Goal= None Shift= 0.000 + GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.82D-03 MaxDP=8.22D-02 OVMax= 7.46D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.9081655162129 Delta-E= -0.011251124018 Rises=F Damp=T + DIIS: error= 1.69D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.9081655162129 IErMin= 2 ErrMin= 1.69D-02 + ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-03 BMatP= 2.93D-02 + IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 + Coeff-Com: -0.495D+00 0.149D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.412D+00 0.141D+01 + Gap= 0.277 Goal= None Shift= 0.000 + RMSDP=2.81D-03 MaxDP=2.95D-02 DE=-1.13D-02 OVMax= 5.00D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.9203522146343 Delta-E= -0.012186698421 Rises=F Damp=F + DIIS: error= 4.82D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.9203522146343 IErMin= 3 ErrMin= 4.82D-03 + ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 5.99D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 + Coeff-Com: -0.210D+00 0.326D+00 0.884D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.200D+00 0.310D+00 0.890D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.55D-03 MaxDP=3.24D-02 DE=-1.22D-02 OVMax= 2.88D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.9213160311510 Delta-E= -0.000963816517 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.9213160311510 IErMin= 4 ErrMin= 1.95D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 5.33D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 + Coeff-Com: 0.104D-02-0.126D-01-0.137D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.102D-02-0.124D-01-0.134D+00 0.115D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=4.54D-04 MaxDP=5.50D-03 DE=-9.64D-04 OVMax= 5.43D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.9214210271124 Delta-E= -0.000104995961 Rises=F Damp=F + DIIS: error= 4.31D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.9214210271124 IErMin= 5 ErrMin= 4.31D-04 + ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 3.75D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 + Coeff-Com: 0.218D-01-0.352D-01-0.863D-01-0.220D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.217D-01-0.350D-01-0.859D-01-0.219D-01 0.112D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=2.99D-04 MaxDP=3.58D-03 DE=-1.05D-04 OVMax= 3.22D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -38.9214310465755 Delta-E= -0.000010019463 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.9214310465755 IErMin= 6 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.38D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.140D-03-0.199D-02 0.249D-01-0.273D-01-0.323D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.139D-03-0.199D-02 0.249D-01-0.273D-01-0.322D-01 0.104D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=6.14D-05 MaxDP=9.09D-04 DE=-1.00D-05 OVMax= 6.15D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -38.9214314392053 Delta-E= -0.000000392630 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.9214314392053 IErMin= 7 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00 + Coeff: 0.132D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=1.01D-04 DE=-3.93D-07 OVMax= 1.58D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -38.9214314714102 Delta-E= -0.000000032205 Rises=F Damp=F + DIIS: error= 9.30D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.9214314714102 IErMin= 8 ErrMin= 9.30D-06 + ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01 + Coeff-Com: 0.813D-01 0.960D+00 + Coeff: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01 + Coeff: 0.813D-01 0.960D+00 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=3.20D-06 MaxDP=3.79D-05 DE=-3.22D-08 OVMax= 3.94D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -38.9214314736279 Delta-E= -0.000000002218 Rises=F Damp=F + DIIS: error= 2.75D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.9214314736279 IErMin= 9 ErrMin= 2.75D-06 + ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02 + Coeff-Com: -0.331D-01-0.131D+00 0.116D+01 + Coeff: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02 + Coeff: -0.331D-01-0.131D+00 0.116D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=6.98D-07 MaxDP=9.42D-06 DE=-2.22D-09 OVMax= 7.09D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -38.9214314737188 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 3.87D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.9214314737188 IErMin=10 ErrMin= 3.87D-07 + ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 6.59D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02 + Coeff-Com: 0.134D-01 0.781D-02-0.263D+00 0.124D+01 + Coeff: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02 + Coeff: 0.134D-01 0.781D-02-0.263D+00 0.124D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=7.70D-08 MaxDP=1.12D-06 DE=-9.09D-11 OVMax= 9.61D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -38.9214314737214 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 8.92D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.9214314737214 IErMin=11 ErrMin= 8.92D-08 + ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.46D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03 + Coeff-Com: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01 + Coeff: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03 + Coeff: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=4.02D-07 DE=-2.63D-12 OVMax= 3.70D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -38.9214314737217 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.87D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.9214314737217 IErMin=12 ErrMin= 5.87D-09 + ErrMax= 5.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 8.61D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04 + Coeff-Com: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01 + Coeff: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04 + Coeff: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=1.66D-09 MaxDP=2.26D-08 DE=-2.42D-13 OVMax= 1.76D-08 + + SCF Done: E(ROHF) = -38.9214314737 A.U. after 12 cycles + NFock= 12 Conv=0.17D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.888099585440D+01 PE=-1.027517764474D+02 EE= 1.880882942513D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.13D-05 + Largest core mixing into a valence orbital is 2.45D-05 + Largest valence mixing into a core orbital is 1.41D-04 + Largest core mixing into a valence orbital is 5.79D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 + Singles contribution to E2= -0.2831582685D-02 + Leave Link 801 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378219 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 33378219 + LASXX= 2940 LTotXX= 2940 LenRXX= 5346 + LTotAB= 2406 MaxLAS= 11592 LenRXY= 0 + NonZer= 8286 LenScr= 720896 LnRSAI= 11592 + LnScr1= 720896 LExtra= 0 Total= 1458730 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6873526820D-02 E2= -0.1910346495D-01 + alpha-beta T2 = 0.2497347376D-01 E2= -0.7382324438D-01 + beta-beta T2 = 0.6684202707D-03 E2= -0.1899148247D-02 + ANorm= 0.1017086119D+01 + E2 = -0.9765744026D-01 EUMP2 = -0.39019088913984D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.38921431474D+02 E(PMP2)= -0.39019088914D+02 + Leave Link 804 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18785230D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2116837D-02 conv= 1.00D-05. + RLE energy= -0.0961315329 + E3= -0.17212245D-01 EROMP3= -0.39036301159D+02 + E4(SDQ)= -0.26631167D-02 ROMP4(SDQ)= -0.39038964276D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.96104818E-01 E(Corr)= -39.017536291 + NORM(A)= 0.10164788D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2677216D-01 conv= 1.00D-05. + RLE energy= -0.0981068839 + DE(Corr)= -0.11305078 E(CORR)= -39.034482253 Delta=-1.69D-02 + NORM(A)= 0.10172010D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1602141D-01 conv= 1.00D-05. + RLE energy= -0.1061845277 + DE(Corr)= -0.11346664 E(CORR)= -39.034898116 Delta=-4.16D-04 + NORM(A)= 0.10205915D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.0114593D-02 conv= 1.00D-05. + RLE energy= -0.1239753993 + DE(Corr)= -0.11538026 E(CORR)= -39.036811736 Delta=-1.91D-03 + NORM(A)= 0.10302138D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.2950800D-02 conv= 1.00D-05. + RLE energy= -0.1221222662 + DE(Corr)= -0.11956508 E(CORR)= -39.040996552 Delta=-4.18D-03 + NORM(A)= 0.10291622D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.2082948D-02 conv= 1.00D-05. + RLE energy= -0.1182475960 + DE(Corr)= -0.11915049 E(CORR)= -39.040581968 Delta= 4.15D-04 + NORM(A)= 0.10269211D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.7580467D-04 conv= 1.00D-05. + RLE energy= -0.1182857704 + DE(Corr)= -0.11826429 E(CORR)= -39.039695760 Delta= 8.86D-04 + NORM(A)= 0.10269509D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2654029D-04 conv= 1.00D-05. + RLE energy= -0.1182713213 + DE(Corr)= -0.11827536 E(CORR)= -39.039706838 Delta=-1.11D-05 + NORM(A)= 0.10269405D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.4533986D-05 conv= 1.00D-05. + RLE energy= -0.1182713360 + DE(Corr)= -0.11827143 E(CORR)= -39.039702899 Delta= 3.94D-06 + NORM(A)= 0.10269402D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0019069D-05 conv= 1.00D-05. + RLE energy= -0.1182713694 + DE(Corr)= -0.11827136 E(CORR)= -39.039702831 Delta= 6.84D-08 + NORM(A)= 0.10269402D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.9879437D-06 conv= 1.00D-05. + RLE energy= -0.1182714126 + DE(Corr)= -0.11827138 E(CORR)= -39.039702857 Delta=-2.70D-08 + NORM(A)= 0.10269403D+01 + CI/CC converged in 11 iterations to DelEn=-2.70D-08 Conv= 1.00D-07 ErrA1= 2.99D-06 Conv= 1.00D-05 + Largest amplitude= 3.71D-02 + Time for triples= 2.23 seconds. + T4(CCSD)= -0.17760359D-02 + T5(CCSD)= -0.78829026D-05 + CCSD(T)= -0.39041486776D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046 + Alpha virt. eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128 + Alpha virt. eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406 + Alpha virt. eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919 + Alpha virt. eigenvalues -- 2.18184 2.22830 2.75844 2.92505 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046 + 1 1 C 1S 0.99752 -0.18268 0.00000 -0.08326 0.00000 + 2 2S 0.01667 0.37000 0.00000 0.20476 0.00000 + 3 3S -0.00588 0.30713 0.00000 0.36031 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.62433 + 5 4PY 0.00000 0.00000 0.42924 0.00000 0.00000 + 6 4PZ -0.00118 -0.11864 0.00000 0.56418 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.50245 + 8 5PY 0.00000 0.00000 0.15853 0.00000 0.00000 + 9 5PZ 0.00016 -0.05289 0.00000 0.40257 0.00000 + 10 6D 0 -0.00056 -0.00234 0.00000 0.01407 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00650 + 12 6D-1 0.00000 0.00000 -0.02257 0.00000 0.00000 + 13 6D+2 -0.00106 -0.00818 0.00000 0.02281 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00088 0.25293 0.33030 -0.11753 0.00000 + 16 2S 0.00144 0.04493 0.11565 -0.07543 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 + 18 3PY 0.00054 -0.02903 -0.01741 0.00633 0.00000 + 19 3PZ -0.00053 0.00917 0.01227 0.01372 0.00000 + 20 3 H 1S -0.00088 0.25293 -0.33030 -0.11753 0.00000 + 21 2S 0.00144 0.04493 -0.11565 -0.07543 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 + 23 3PY -0.00054 0.02903 -0.01741 -0.00633 0.00000 + 24 3PZ -0.00053 0.00917 -0.01227 0.01372 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B2)--V (B1)--V + Eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128 + 1 1 C 1S -0.11331 0.00000 0.05679 0.00000 0.00000 + 2 2S 0.11605 0.00000 0.11781 0.00000 0.00000 + 3 3S 1.91235 0.00000 -0.51199 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.98480 + 5 4PY 0.00000 -0.30065 0.00000 -0.33143 0.00000 + 6 4PZ -0.13935 0.00000 -0.25933 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.08688 + 8 5PY 0.00000 -1.50433 0.00000 1.93709 0.00000 + 9 5PZ -0.55106 0.00000 0.69407 0.00000 0.00000 + 10 6D 0 -0.00533 0.00000 -0.08222 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00955 + 12 6D-1 0.00000 0.03366 0.00000 0.14120 0.00000 + 13 6D+2 -0.02361 0.00000 -0.19735 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.05262 -0.01900 0.71726 -0.68570 0.00000 + 16 2S -1.36649 1.94745 -0.27237 -0.61377 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295 + 18 3PY 0.01796 -0.02387 0.08303 0.02996 0.00000 + 19 3PZ -0.01291 0.00362 -0.00590 0.05712 0.00000 + 20 3 H 1S -0.05262 0.01900 0.71726 0.68570 0.00000 + 21 2S -1.36649 -1.94745 -0.27237 0.61377 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295 + 23 3PY -0.01796 -0.02387 -0.08303 0.02996 0.00000 + 24 3PZ -0.01291 -0.00362 -0.00590 -0.05712 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406 + 1 1 C 1S -0.00695 0.00000 0.00638 0.00000 0.01103 + 2 2S -0.34786 0.00000 -1.72037 0.00000 0.18285 + 3 3S 0.22105 0.00000 3.48887 0.00000 -0.40769 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.83185 0.00000 0.00000 0.00000 + 6 4PZ -0.91550 0.00000 0.13985 0.00000 0.07256 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.63507 0.00000 0.00000 0.00000 + 9 5PZ 0.93426 0.00000 -0.57670 0.00000 0.19202 + 10 6D 0 0.04681 0.00000 -0.06024 0.00000 0.79099 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.31821 0.00000 0.00000 0.00000 + 13 6D+2 0.14249 0.00000 -0.18966 0.00000 -0.25987 + 14 6D-2 0.00000 0.00000 0.00000 0.61446 0.00000 + 15 2 H 1S -0.23935 0.37583 0.00808 0.00000 0.11632 + 16 2S 0.25354 -1.45263 -1.23194 0.00000 0.09647 + 17 3PX 0.00000 0.00000 0.00000 0.35745 0.00000 + 18 3PY -0.11146 0.21950 0.20564 0.00000 -0.07580 + 19 3PZ -0.01988 -0.12913 -0.13914 0.00000 -0.24893 + 20 3 H 1S -0.23935 -0.37583 0.00808 0.00000 0.11632 + 21 2S 0.25354 1.45263 -1.23194 0.00000 0.09647 + 22 3PX 0.00000 0.00000 0.00000 -0.35745 0.00000 + 23 3PY 0.11146 0.21950 -0.20564 0.00000 0.07580 + 24 3PZ -0.01988 0.12913 -0.13914 0.00000 -0.24893 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B1)--V (B2)--V + Eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919 + 1 1 C 1S 0.00000 0.00000 -0.04035 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.49173 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.02809 0.00000 0.00000 + 4 4PX 0.08279 0.00000 0.00000 -0.22750 0.00000 + 5 4PY 0.00000 -0.01570 0.00000 0.00000 0.26035 + 6 4PZ 0.00000 0.00000 -0.07819 0.00000 0.00000 + 7 5PX 0.09281 0.00000 0.00000 -0.32323 0.00000 + 8 5PY 0.00000 1.08766 0.00000 0.00000 -0.34654 + 9 5PZ 0.00000 0.00000 -0.47710 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.21256 0.00000 0.00000 + 11 6D+1 0.86476 0.00000 0.00000 0.58023 0.00000 + 12 6D-1 0.00000 -0.37458 0.00000 0.00000 1.00349 + 13 6D+2 0.00000 0.00000 -0.77618 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.53782 -0.55804 0.00000 0.41539 + 16 2S 0.00000 -0.35789 -0.12203 0.00000 -0.08627 + 17 3PX -0.24610 0.00000 0.00000 0.77373 0.00000 + 18 3PY 0.00000 -0.35731 -0.01227 0.00000 0.04373 + 19 3PZ 0.00000 -0.46475 0.46279 0.00000 -0.63649 + 20 3 H 1S 0.00000 0.53782 -0.55804 0.00000 -0.41539 + 21 2S 0.00000 0.35789 -0.12203 0.00000 0.08627 + 22 3PX -0.24610 0.00000 0.00000 0.77373 0.00000 + 23 3PY 0.00000 -0.35731 0.01227 0.00000 0.04373 + 24 3PZ 0.00000 0.46475 0.46279 0.00000 0.63649 + 21 22 23 24 + (A2)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 2.18184 2.22830 2.75844 2.92505 + 1 1 C 1S 0.00000 0.00803 0.00000 -0.05201 + 2 2S 0.00000 0.43349 0.00000 1.10205 + 3 3S 0.00000 0.15438 0.00000 1.70714 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 1.48120 0.00000 + 6 4PZ 0.00000 -0.36083 0.00000 -0.65019 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.01748 0.00000 + 9 5PZ 0.00000 -0.23585 0.00000 -0.29278 + 10 6D 0 0.00000 0.62976 0.00000 -0.72418 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -1.11687 0.00000 + 13 6D+2 0.00000 0.41057 0.00000 -1.43994 + 14 6D-2 1.08161 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.09958 -1.16326 -1.42811 + 16 2S 0.00000 -0.24847 -0.63670 -0.44392 + 17 3PX -0.80656 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.67156 1.10287 0.97518 + 19 3PZ 0.00000 0.44876 -0.26963 -0.78783 + 20 3 H 1S 0.00000 0.09958 1.16326 -1.42811 + 21 2S 0.00000 -0.24847 0.63670 -0.44392 + 22 3PX 0.80656 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.67156 1.10287 -0.97518 + 24 3PZ 0.00000 0.44876 0.26963 -0.78783 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03536 + 2 2S -0.06801 0.17911 + 3 3S -0.09198 0.18732 0.22418 + 4 4PX 0.00000 0.00000 0.00000 0.38979 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424 + 6 4PZ -0.02648 0.07161 0.16685 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31370 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805 + 9 5PZ -0.02370 0.06286 0.12880 0.00000 0.00000 + 10 6D 0 -0.00130 0.00200 0.00435 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00406 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969 + 13 6D+2 -0.00147 0.00163 0.00571 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03729 0.06950 0.03534 0.00000 0.14178 + 16 2S -0.00049 0.00120 -0.01339 0.00000 0.04964 + 17 3PX 0.00000 0.00000 0.00000 0.01290 0.00000 + 18 3PY 0.00532 -0.00944 -0.00664 0.00000 -0.00747 + 19 3PZ -0.00335 0.00619 0.00776 0.00000 0.00527 + 20 3 H 1S -0.03729 0.06950 0.03534 0.00000 -0.14178 + 21 2S -0.00049 0.00120 -0.01339 0.00000 -0.04964 + 22 3PX 0.00000 0.00000 0.00000 0.01290 0.00000 + 23 3PY -0.00532 0.00944 0.00664 0.00000 -0.00747 + 24 3PZ -0.00335 0.00619 0.00776 0.00000 -0.00527 + 6 7 8 9 10 + 6 4PZ 0.33238 + 7 5PX 0.00000 0.25245 + 8 5PY 0.00000 0.00000 0.02513 + 9 5PZ 0.23339 0.00000 0.00000 0.16486 + 10 6D 0 0.00822 0.00000 0.00000 0.00579 0.00020 + 11 6D+1 0.00000 0.00327 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000 + 13 6D+2 0.01384 0.00000 0.00000 0.00961 0.00034 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.09632 0.00000 0.05236 -0.06069 -0.00225 + 16 2S -0.04789 0.00000 0.01833 -0.03274 -0.00117 + 17 3PX 0.00000 0.01038 0.00000 0.00000 0.00000 + 18 3PY 0.00702 0.00000 -0.00276 0.00408 0.00016 + 19 3PZ 0.00666 0.00000 0.00194 0.00504 0.00017 + 20 3 H 1S -0.09632 0.00000 -0.05236 -0.06069 -0.00225 + 21 2S -0.04789 0.00000 -0.01833 -0.03274 -0.00117 + 22 3PX 0.00000 0.01038 0.00000 0.00000 0.00000 + 23 3PY -0.00702 0.00000 -0.00276 -0.00408 -0.00016 + 24 3PZ 0.00666 0.00000 -0.00194 0.00504 0.00017 + 11 12 13 14 15 + 11 6D+1 0.00004 + 12 6D-1 0.00000 0.00051 + 13 6D+2 0.00000 0.00000 0.00059 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00746 -0.00475 0.00000 0.18688 + 16 2S 0.00000 -0.00261 -0.00209 0.00000 0.05843 + 17 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00039 0.00038 0.00000 -0.01384 + 19 3PZ 0.00000 -0.00028 0.00024 0.00000 0.00476 + 20 3 H 1S 0.00000 0.00746 -0.00475 0.00000 -0.03131 + 21 2S 0.00000 0.00261 -0.00209 0.00000 -0.01797 + 22 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00039 -0.00038 0.00000 0.00234 + 24 3PZ 0.00000 0.00028 0.00024 0.00000 -0.00335 + 16 17 18 19 20 + 16 2S 0.02109 + 17 3PX 0.00000 0.00043 + 18 3PY -0.00379 0.00000 0.00119 + 19 3PZ 0.00079 0.00000 -0.00039 0.00042 + 20 3 H 1S -0.01797 0.00000 -0.00234 -0.00335 0.18688 + 21 2S -0.00567 0.00000 0.00023 -0.00204 0.05843 + 22 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 + 23 3PY -0.00023 0.00000 -0.00058 -0.00003 0.01384 + 24 3PZ -0.00204 0.00000 0.00003 0.00012 0.00476 + 21 22 23 24 + 21 2S 0.02109 + 22 3PX 0.00000 0.00043 + 23 3PY 0.00379 0.00000 0.00119 + 24 3PZ 0.00079 0.00000 0.00039 0.00042 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02843 + 2 2S -0.05096 0.13718 + 3 3S -0.06197 0.11354 0.09436 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424 + 6 4PZ 0.02049 -0.04392 -0.03643 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805 + 9 5PZ 0.00982 -0.01957 -0.01624 0.00000 0.00000 + 10 6D 0 -0.00013 -0.00088 -0.00072 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969 + 13 6D+2 0.00043 -0.00304 -0.00250 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04708 0.09357 0.07769 0.00000 0.14178 + 16 2S -0.00677 0.01665 0.01379 0.00000 0.04964 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00585 -0.01073 -0.00892 0.00000 -0.00747 + 19 3PZ -0.00221 0.00338 0.00282 0.00000 0.00527 + 20 3 H 1S -0.04708 0.09357 0.07769 0.00000 -0.14178 + 21 2S -0.00677 0.01665 0.01379 0.00000 -0.04964 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00585 0.01073 0.00892 0.00000 -0.00747 + 24 3PZ -0.00221 0.00338 0.00282 0.00000 -0.00527 + 6 7 8 9 10 + 6 4PZ 0.01408 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.02513 + 9 5PZ 0.00627 0.00000 0.00000 0.00280 + 10 6D 0 0.00028 0.00000 0.00000 0.00012 0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000 + 13 6D+2 0.00097 0.00000 0.00000 0.00043 0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03001 0.00000 0.05236 -0.01338 -0.00059 + 16 2S -0.00533 0.00000 0.01833 -0.00238 -0.00011 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00344 0.00000 -0.00276 0.00154 0.00007 + 19 3PZ -0.00109 0.00000 0.00194 -0.00049 -0.00002 + 20 3 H 1S -0.03001 0.00000 -0.05236 -0.01338 -0.00059 + 21 2S -0.00533 0.00000 -0.01833 -0.00238 -0.00011 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00344 0.00000 -0.00276 -0.00154 -0.00007 + 24 3PZ -0.00109 0.00000 -0.00194 -0.00049 -0.00002 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00051 + 13 6D+2 0.00000 0.00000 0.00007 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00746 -0.00207 0.00000 0.17307 + 16 2S 0.00000 -0.00261 -0.00037 0.00000 0.04956 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00039 0.00024 0.00000 -0.01309 + 19 3PZ 0.00000 -0.00028 -0.00007 0.00000 0.00637 + 20 3 H 1S 0.00000 0.00746 -0.00207 0.00000 -0.04512 + 21 2S 0.00000 0.00261 -0.00037 0.00000 -0.02684 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00039 -0.00024 0.00000 0.00159 + 24 3PZ 0.00000 0.00028 -0.00007 0.00000 -0.00173 + 16 17 18 19 20 + 16 2S 0.01540 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00332 0.00000 0.00115 + 19 3PZ 0.00183 0.00000 -0.00048 0.00023 + 20 3 H 1S -0.02684 0.00000 -0.00159 -0.00173 0.17307 + 21 2S -0.01135 0.00000 0.00071 -0.00101 0.04956 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00071 0.00000 -0.00054 0.00005 0.01309 + 24 3PZ -0.00101 0.00000 -0.00005 -0.00007 0.00637 + 21 22 23 24 + 21 2S 0.01540 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00332 0.00000 0.00115 + 24 3PZ 0.00183 0.00000 0.00048 0.00023 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06379 + 2 2S -0.02453 0.31628 + 3 3S -0.02765 0.24081 0.31855 + 4 4PX 0.00000 0.00000 0.00000 0.38979 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36849 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16650 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07223 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404 + 16 2S -0.00066 0.00850 0.00030 0.00000 0.01909 + 17 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 + 18 3PY -0.00106 0.00757 0.00350 0.00000 0.00469 + 19 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243 + 20 3 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404 + 21 2S -0.00066 0.00850 0.00030 0.00000 0.01909 + 22 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 + 23 3PY -0.00106 0.00757 0.00350 0.00000 0.00469 + 24 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243 + 6 7 8 9 10 + 6 4PZ 0.34646 + 7 5PX 0.00000 0.25245 + 8 5PY 0.00000 0.00000 0.05026 + 9 5PZ 0.12721 0.00000 0.00000 0.16765 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00021 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031 + 16 2S 0.00436 0.00000 0.01789 0.00730 0.00003 + 17 3PX 0.00000 0.00305 0.00000 0.00000 0.00000 + 18 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002 + 19 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004 + 20 3 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031 + 21 2S 0.00436 0.00000 0.01789 0.00730 0.00003 + 22 3PX 0.00000 0.00305 0.00000 0.00000 0.00000 + 23 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002 + 24 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004 + 11 12 13 14 15 + 11 6D+1 0.00004 + 12 6D-1 0.00000 0.00102 + 13 6D+2 0.00000 0.00000 0.00066 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00378 0.00203 0.00000 0.35995 + 16 2S 0.00000 0.00025 0.00014 0.00000 0.07396 + 17 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00017 0.00003 0.00000 0.00000 + 19 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00378 0.00203 0.00000 -0.00231 + 21 2S 0.00000 0.00025 0.00014 0.00000 -0.00772 + 22 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00017 0.00003 0.00000 0.00015 + 24 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.03648 + 17 3PX 0.00000 0.00043 + 18 3PY 0.00000 0.00000 0.00233 + 19 3PZ 0.00000 0.00000 0.00000 0.00066 + 20 3 H 1S -0.00772 0.00000 0.00015 0.00000 0.35995 + 21 2S -0.00719 0.00000 -0.00012 0.00000 0.07396 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00012 0.00000 0.00006 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.03648 + 22 3PX 0.00000 0.00043 + 23 3PY 0.00000 0.00000 0.00233 + 24 3PZ 0.00000 0.00000 0.00000 0.00066 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99862 0.99943 0.99919 0.00023 + 2 2S 0.68021 0.37315 0.30706 0.06609 + 3 3S 0.64602 0.37501 0.27101 0.10400 + 4 4PX 0.56216 0.56216 0.00000 0.56216 + 5 4PY 0.70122 0.35061 0.35061 0.00000 + 6 4PZ 0.52815 0.49918 0.02897 0.47020 + 7 5PX 0.42506 0.42506 0.00000 0.42506 + 8 5PY 0.26740 0.13370 0.13370 0.00000 + 9 5PZ 0.34570 0.33257 0.01313 0.31944 + 10 6D 0 0.00077 0.00063 0.00014 0.00048 + 11 6D+1 -0.00001 -0.00001 0.00000 -0.00001 + 12 6D-1 0.00915 0.00458 0.00458 0.00000 + 13 6D+2 0.00498 0.00359 0.00139 0.00220 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72864 0.37246 0.35618 0.01629 + 16 2S 0.15262 0.07570 0.07691 -0.00121 + 17 3PX 0.00639 0.00639 0.00000 0.00639 + 18 3PY 0.02017 0.01023 0.00994 0.00029 + 19 3PZ 0.00747 0.00539 0.00208 0.00331 + 20 3 H 1S 0.72864 0.37246 0.35618 0.01629 + 21 2S 0.15262 0.07570 0.07691 -0.00121 + 22 3PX 0.00639 0.00639 0.00000 0.00639 + 23 3PY 0.02017 0.01023 0.00994 0.00029 + 24 3PZ 0.00747 0.00539 0.00208 0.00331 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.384801 0.392314 0.392314 + 2 H 0.392314 0.547777 -0.024805 + 3 H 0.392314 -0.024805 0.547777 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 1.976435 -0.013289 -0.013289 + 2 H -0.013289 0.032303 0.006058 + 3 H -0.013289 0.006058 0.032303 + Mulliken charges and spin densities: + 1 2 + 1 C -0.169429 1.949857 + 2 H 0.084714 0.025072 + 3 H 0.084714 0.025072 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 23.9594 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.5416 Tot= 0.5416 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.0282 YY= -5.8575 ZZ= -7.5466 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8841 YY= 1.2866 ZZ= -0.4025 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8431 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2949 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9044 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.0191 YYYY= -12.9945 ZZZZ= -9.6611 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2247 XXZZ= -3.1276 YYZZ= -3.9426 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.140519694204D+00 E-N=-1.027517764059D+02 KE= 3.888099585440D+01 + Symmetry A1 KE= 3.580933716206D+01 + Symmetry A2 KE= 3.211248695912D-35 + Symmetry B1 KE= 1.154672654703D+00 + Symmetry B2 KE= 1.916986037637D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.268214 16.039785 + 2 (A1)--O -0.939172 1.248400 + 3 (B2)--O -0.621200 0.958493 + 4 (A1)--O -0.445194 1.232968 + 5 (B1)--O -0.400459 1.154673 + 6 (A1)--V 0.197953 0.652455 + 7 (B2)--V 0.255913 0.548148 + 8 (A1)--V 0.587316 1.282193 + 9 (B2)--V 0.657532 1.159408 + 10 (B1)--V 0.671275 1.861497 + 11 (A1)--V 0.675305 1.906407 + 12 (B2)--V 0.898101 2.206016 + 13 (A1)--V 0.994923 2.060302 + 14 (A2)--V 1.155705 1.700168 + 15 (A1)--V 1.284055 1.849942 + 16 (B1)--V 1.296460 1.864097 + 17 (B2)--V 1.543545 2.030415 + 18 (A1)--V 1.725041 2.282633 + 19 (B1)--V 1.871251 2.311361 + 20 (B2)--V 2.089187 2.648075 + 21 (A2)--V 2.181840 2.621420 + 22 (A1)--V 2.228296 2.824163 + 23 (B2)--V 2.758435 4.511894 + 24 (A1)--V 2.925046 4.249825 + Total kinetic energy from orbitals= 4.126863607747D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.39661 222.93469 79.54864 74.36301 + 2 H(1) 0.01196 26.73086 9.53824 8.91646 + 3 H(1) 0.01196 26.73086 9.53824 8.91646 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.679515 -1.057911 0.378396 + 2 Atom -0.052328 0.093725 -0.041397 + 3 Atom -0.052328 0.093725 -0.041397 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.080458 + 3 Atom 0.000000 0.000000 0.080458 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0579 -141.961 -50.655 -47.353 0.0000 1.0000 0.0000 + 1 C(13) Bbb 0.3784 50.777 18.119 16.937 0.0000 0.0000 1.0000 + Bcc 0.6795 91.184 32.537 30.416 1.0000 0.0000 0.0000 + + Baa -0.0789 -42.096 -15.021 -14.042 0.0000 0.4225 0.9064 + 2 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000 + Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 -0.4225 + + Baa -0.0789 -42.096 -15.021 -14.042 0.0000 -0.4225 0.9064 + 3 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000 + Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 0.4225 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2(3)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H, + 1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-3 + 8.9214315\MP2=-39.0190889\MP3=-39.0363012\PUHF=-38.9214315\PMP2-0=-39. + 0190889\MP4SDQ=-39.0389643\CCSD=-39.0397029\CCSD(T)=-39.0414868\RMSD=1 + .663e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. + + -- AGNES ALLEN'S LAW FROM + PAUL DICKSON'S "THE OFFICIAL RULES" + Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:09 2019. diff --git a/Ref/Molecules/g09/CH3.out b/Ref/Molecules/g09/CH3.out new file mode 100644 index 0000000..07b2a0e --- /dev/null +++ b/Ref/Molecules/g09/CH3.out @@ -0,0 +1,1274 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3.inp + Output=CH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39847.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39848. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 CH + H 1 CH 2 120. + H 1 CH 2 120. 3 180. 0 + Variables: + CH 1.08131 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.081308 + 3 1 0 0.936440 0.000000 -0.540654 + 4 1 0 -0.936440 0.000000 -0.540654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 H 1.081308 0.000000 + 3 H 1.081308 1.872881 0.000000 + 4 H 1.081308 1.872881 1.872881 0.000000 + Stoichiometry CH3(2) + Framework group D3H[O(C),3C2(H)] + Deg. of freedom 1 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 1.081308 0.000000 + 3 1 0 0.936440 -0.540654 0.000000 + 4 1 0 -0.936440 -0.540654 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 + Leave Link 202 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 37 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 2.043376419935 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 2.043376419935 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 2.043376419935 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 -1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 -1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 -1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 9.6565912257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 29 RedAO= T EigKep= 4.74D-02 NBF= 14 2 8 5 + NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 8 5 + Leave Link 302 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -39.6237859263969 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') + (A1') (E") (E") (A2') (E') (E') (A1') (A2") (E") + (E") (E') (E') (A1') (E') (E') + The electronic state of the initial guess is 2-A2". + Leave Link 401 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=953029. + IVT= 21868 IEndB= 21868 NGot= 33554432 MDV= 33478220 + LenX= 33478220 LenY= 33476879 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -39.5021310334727 + DIIS: error= 4.74D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -39.5021310334727 IErMin= 1 ErrMin= 4.74D-02 + ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-02 BMatP= 6.22D-02 + IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.238 Goal= None Shift= 0.000 + GapD= 0.238 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.67D-03 MaxDP=1.50D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -39.5322914250872 Delta-E= -0.030160391614 Rises=F Damp=T + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -39.5322914250872 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-03 BMatP= 6.22D-02 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: -0.415D+00 0.141D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.351D+00 0.135D+01 + Gap= 0.271 Goal= None Shift= 0.000 + RMSDP=2.26D-03 MaxDP=3.01D-02 DE=-3.02D-02 OVMax= 7.37D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -39.5594232293965 Delta-E= -0.027131804309 Rises=F Damp=F + DIIS: error= 3.76D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -39.5594232293965 IErMin= 3 ErrMin= 3.76D-03 + ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 8.70D-03 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 + Coeff-Com: -0.649D-01 0.802D-01 0.985D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.625D-01 0.772D-01 0.985D+00 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=5.00D-04 MaxDP=1.11D-02 DE=-2.71D-02 OVMax= 9.37D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -39.5596225869956 Delta-E= -0.000199357599 Rises=F Damp=F + DIIS: error= 6.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -39.5596225869956 IErMin= 4 ErrMin= 6.60D-04 + ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 1.74D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 + Coeff-Com: 0.771D-02 0.647D-02-0.297D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.766D-02 0.643D-02-0.295D+00 0.128D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=1.47D-04 MaxDP=3.42D-03 DE=-1.99D-04 OVMax= 2.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -39.5596339519645 Delta-E= -0.000011364969 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -39.5596339519645 IErMin= 5 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 6.57D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=2.53D-05 MaxDP=6.58D-04 DE=-1.14D-05 OVMax= 5.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -39.5596342548397 Delta-E= -0.000000302875 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -39.5596342548397 IErMin= 6 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01 + Coeff: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=8.98D-05 DE=-3.03D-07 OVMax= 7.52D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -39.5596342593184 Delta-E= -0.000000004479 Rises=F Damp=F + DIIS: error= 1.52D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -39.5596342593184 IErMin= 7 ErrMin= 1.52D-06 + ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00 + Coeff-Com: 0.143D+01 + Coeff: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00 + Coeff: 0.143D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=5.41D-07 MaxDP=8.23D-06 DE=-4.48D-09 OVMax= 6.77D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -39.5596342593992 Delta-E= -0.000000000081 Rises=F Damp=F + DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -39.5596342593992 IErMin= 8 ErrMin= 2.40D-07 + ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 3.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01 + Coeff-Com: -0.110D+00 0.110D+01 + Coeff: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01 + Coeff: -0.110D+00 0.110D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=4.81D-08 MaxDP=1.34D-06 DE=-8.09D-11 OVMax= 1.12D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -39.5596342594001 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.47D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -39.5596342594001 IErMin= 9 ErrMin= 1.47D-08 + ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-15 BMatP= 5.55D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02 + Coeff-Com: 0.191D-01-0.246D+00 0.123D+01 + Coeff: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02 + Coeff: 0.191D-01-0.246D+00 0.123D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.47D-09 MaxDP=9.42D-08 DE=-9.09D-13 OVMax= 7.87D-08 + + SCF Done: E(ROHF) = -39.5596342594 A.U. after 9 cycles + NFock= 9 Conv=0.35D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.948331136257D+01 PE=-1.110120207199D+02 EE= 2.231248387218D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.68D-05 + Largest core mixing into a valence orbital is 2.75D-05 + Largest valence mixing into a core orbital is 1.18D-04 + Largest core mixing into a valence orbital is 4.89D-05 + Range of M.O.s used for correlation: 2 29 + NBasis= 29 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25 + Singles contribution to E2= -0.2415641068D-02 + Leave Link 801 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33371079 + LASXX= 10057 LTotXX= 10057 LenRXX= 21792 + LTotAB= 11735 MaxLAS= 41440 LenRXY= 0 + NonZer= 31849 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1505024 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33371079 + LASXX= 8074 LTotXX= 8074 LenRXX= 15046 + LTotAB= 6972 MaxLAS= 31080 LenRXY= 0 + NonZer= 23120 LenScr= 720896 LnRSAI= 31080 + LnScr1= 720896 LExtra= 0 Total= 1487918 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6320003685D-02 E2= -0.1779022838D-01 + alpha-beta T2 = 0.3469752638D-01 E2= -0.1039488591D+00 + beta-beta T2 = 0.2320874752D-02 E2= -0.6722433715D-02 + ANorm= 0.1022149642D+01 + E2 = -0.1308771622D+00 EUMP2 = -0.39690511421646D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.39559634259D+02 E(PMP2)= -0.39690511422D+02 + Leave Link 804 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=917971. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.21639097D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6562146D-02 conv= 1.00D-05. + RLE energy= -0.1288075350 + E3= -0.19526444D-01 EROMP3= -0.39710037866D+02 + E4(SDQ)= -0.26400401D-02 ROMP4(SDQ)= -0.39712677906D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12877262 E(Corr)= -39.688406880 + NORM(A)= 0.10213827D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5311656D-01 conv= 1.00D-05. + RLE energy= -0.1311686159 + DE(Corr)= -0.14798878 E(CORR)= -39.707623043 Delta=-1.92D-02 + NORM(A)= 0.10222001D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3960912D-01 conv= 1.00D-05. + RLE energy= -0.1445298030 + DE(Corr)= -0.14847460 E(CORR)= -39.708108855 Delta=-4.86D-04 + NORM(A)= 0.10275624D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.8763212D-02 conv= 1.00D-05. + RLE energy= -0.1536060214 + DE(Corr)= -0.15149709 E(CORR)= -39.711131349 Delta=-3.02D-03 + NORM(A)= 0.10320241D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.4588582D-03 conv= 1.00D-05. + RLE energy= -0.1546885485 + DE(Corr)= -0.15364236 E(CORR)= -39.713276620 Delta=-2.15D-03 + NORM(A)= 0.10326504D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.2725646D-03 conv= 1.00D-05. + RLE energy= -0.1536736652 + DE(Corr)= -0.15390370 E(CORR)= -39.713537955 Delta=-2.61D-04 + NORM(A)= 0.10321393D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.9882665D-04 conv= 1.00D-05. + RLE energy= -0.1536815914 + DE(Corr)= -0.15367809 E(CORR)= -39.713312347 Delta= 2.26D-04 + NORM(A)= 0.10321442D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.3962956D-05 conv= 1.00D-05. + RLE energy= -0.1536796376 + DE(Corr)= -0.15367980 E(CORR)= -39.713314058 Delta=-1.71D-06 + NORM(A)= 0.10321429D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.6922920D-05 conv= 1.00D-05. + RLE energy= -0.1536795811 + DE(Corr)= -0.15367950 E(CORR)= -39.713313760 Delta= 2.98D-07 + NORM(A)= 0.10321428D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.2283050D-06 conv= 1.00D-05. + RLE energy= -0.1536795321 + DE(Corr)= -0.15367953 E(CORR)= -39.713313793 Delta=-3.25D-08 + NORM(A)= 0.10321428D+01 + CI/CC converged in 10 iterations to DelEn=-3.25D-08 Conv= 1.00D-07 ErrA1= 7.23D-06 Conv= 1.00D-05 + Largest amplitude= 4.18D-02 + Time for triples= 5.05 seconds. + T4(CCSD)= -0.26550035D-02 + T5(CCSD)= 0.21430870D-04 + CCSD(T)= -0.39715947366D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') + (A1') (E") (E") (A2') (E') (E') (A1') (A2") (E") + (E") (E') (E') (A1') (E') (E') + The electronic state is 2-A2". + Alpha occ. eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369 + Alpha virt. eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220 + Alpha virt. eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695 + Alpha virt. eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103 + Alpha virt. eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426 + Alpha virt. eigenvalues -- 2.39426 2.79335 2.86184 2.86184 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1')--O (A1')--O (E')--O (E')--O (A2")--O + Eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369 + 1 1 C 1S 0.99736 -0.19072 0.00000 0.00000 0.00000 + 2 2S 0.01766 0.37378 0.00000 0.00000 0.00000 + 3 3S -0.00661 0.29410 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.42687 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.42687 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.59934 + 7 5PX 0.00000 0.00000 0.17992 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.17992 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.52261 + 10 6D 0 -0.00072 -0.00338 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.02375 0.00000 + 14 6D-2 0.00000 0.00000 -0.02375 0.00000 0.00000 + 15 2 H 1S -0.00046 0.20552 0.00000 0.37475 0.00000 + 16 2S 0.00124 0.03063 0.00000 0.13971 0.00000 + 17 3PX 0.00000 0.00000 0.01258 0.00000 0.00000 + 18 3PY 0.00053 -0.02835 0.00000 -0.02252 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 + 20 3 H 1S -0.00046 0.20552 0.32454 -0.18737 0.00000 + 21 2S 0.00124 0.03063 0.12099 -0.06985 0.00000 + 22 3PX 0.00046 -0.02455 -0.01375 0.01520 0.00000 + 23 3PY -0.00026 0.01417 0.01520 0.00380 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 + 25 4 H 1S -0.00046 0.20552 -0.32454 -0.18737 0.00000 + 26 2S 0.00124 0.03063 -0.12099 -0.06985 0.00000 + 27 3PX -0.00046 0.02455 -0.01375 -0.01520 0.00000 + 28 3PY -0.00026 0.01417 -0.01520 0.00380 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 + 6 7 8 9 10 + (A1')--V (E')--V (E')--V (E')--V (E')--V + Eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220 + 1 1 C 1S -0.12799 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.11109 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.19918 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.29756 0.00000 -0.30197 0.00000 + 5 4PY 0.00000 0.00000 -0.29756 0.00000 -0.30197 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 -1.45840 0.00000 1.46112 0.00000 + 8 5PY 0.00000 0.00000 -1.45840 0.00000 1.46112 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.02349 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.02460 0.00000 0.12331 + 14 6D-2 0.00000 0.02460 0.00000 0.12331 0.00000 + 15 2 H 1S -0.03283 0.00000 0.01337 0.00000 -0.77987 + 16 2S -1.04215 0.00000 2.19577 0.00000 -0.22912 + 17 3PX 0.00000 -0.00365 0.00000 0.07043 0.00000 + 18 3PY 0.01796 0.00000 -0.02775 0.00000 -0.00515 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.03283 0.01157 -0.00668 -0.67539 0.38994 + 21 2S -1.04215 1.90159 -1.09788 -0.19843 0.11456 + 22 3PX 0.01556 -0.02172 0.01043 0.01375 0.03272 + 23 3PY -0.00898 0.01043 -0.00968 0.03272 0.05153 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.03283 -0.01157 -0.00668 0.67539 0.38994 + 26 2S -1.04215 -1.90159 -1.09788 0.19843 0.11456 + 27 3PX -0.01556 -0.02172 -0.01043 0.01375 -0.03272 + 28 3PY -0.00898 -0.01043 -0.00968 -0.03272 0.05153 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (A2")--V (A1')--V (E')--V (E')--V (A1')--V + Eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695 + 1 1 C 1S 0.00000 0.08609 0.00000 0.00000 -0.01072 + 2 2S 0.00000 0.07071 0.00000 0.00000 -1.81168 + 3 3S 0.00000 -0.56201 0.00000 0.00000 4.03023 + 4 4PX 0.00000 0.00000 0.00000 -0.83390 0.00000 + 5 4PY 0.00000 0.00000 -0.83390 0.00000 0.00000 + 6 4PZ -0.99188 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.72398 0.00000 + 8 5PY 0.00000 0.00000 1.72398 0.00000 0.00000 + 9 5PZ 1.08780 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 -0.28146 0.00000 0.00000 -0.05045 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.34186 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.34186 0.00000 + 15 2 H 1S 0.00000 0.66530 0.35052 0.00000 -0.08154 + 16 2S 0.00000 -0.25409 -1.71198 0.00000 -0.96456 + 17 3PX 0.00000 0.00000 0.00000 -0.07023 0.00000 + 18 3PY 0.00000 0.11758 0.28926 0.00000 0.18965 + 19 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.66530 -0.17526 0.30356 -0.08154 + 21 2S 0.00000 -0.25409 0.85599 -1.48262 -0.96456 + 22 3PX 0.00000 0.10183 -0.15566 0.19938 0.16424 + 23 3PY 0.00000 -0.05879 0.01964 -0.15566 -0.09482 + 24 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.66530 -0.17526 -0.30356 -0.08154 + 26 2S 0.00000 -0.25409 0.85599 1.48262 -0.96456 + 27 3PX 0.00000 -0.10183 0.15566 0.19938 -0.16424 + 28 3PY 0.00000 -0.05879 0.01964 0.15566 -0.09482 + 29 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (E")--V (E")--V (A2')--V (E')--V (E')--V + Eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.00809 + 5 4PY 0.00000 0.00000 0.00000 -0.00809 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.17561 + 8 5PY 0.00000 0.00000 0.00000 1.17561 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.63159 0.00000 0.00000 0.00000 + 12 6D-1 0.63159 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.50445 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.50445 + 15 2 H 1S 0.00000 0.00000 0.00000 -0.74437 0.00000 + 16 2S 0.00000 0.00000 0.00000 -0.33315 0.00000 + 17 3PX 0.00000 0.00000 0.59501 0.00000 -0.56955 + 18 3PY 0.00000 0.00000 0.00000 -0.27958 0.00000 + 19 3PZ 0.40888 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00000 0.37218 -0.64464 + 21 2S 0.00000 0.00000 0.00000 0.16658 -0.28852 + 22 3PX 0.00000 0.00000 -0.29751 -0.12556 -0.35207 + 23 3PY 0.00000 0.00000 -0.51530 -0.49706 -0.12556 + 24 3PZ -0.20444 0.35410 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00000 0.37218 0.64464 + 26 2S 0.00000 0.00000 0.00000 0.16658 0.28852 + 27 3PX 0.00000 0.00000 -0.29751 0.12556 -0.35207 + 28 3PY 0.00000 0.00000 0.51530 -0.49706 0.12556 + 29 3PZ -0.20444 -0.35410 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (A1')--V (A2")--V (E")--V (E")--V (E')--V + Eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426 + 1 1 C 1S -0.05733 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.62503 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.49469 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.59061 + 6 4PZ 0.00000 -0.29800 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.59487 + 9 5PZ 0.00000 -0.41504 0.00000 0.00000 0.00000 + 10 6D 0 -1.05056 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 1.02968 0.00000 + 12 6D-1 0.00000 0.00000 1.02968 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.72226 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.54650 0.00000 0.00000 0.00000 -0.00094 + 16 2S -0.13493 0.00000 0.00000 0.00000 -0.64540 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY -0.13978 0.00000 0.00000 0.00000 0.56291 + 19 3PZ 0.00000 0.66847 -0.90330 0.00000 0.00000 + 20 3 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047 + 21 2S -0.13493 0.00000 0.00000 0.00000 0.32270 + 22 3PX -0.12106 0.00000 0.00000 0.00000 -0.61181 + 23 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677 + 24 3PZ 0.00000 0.66847 0.45165 -0.78228 0.00000 + 25 4 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047 + 26 2S -0.13493 0.00000 0.00000 0.00000 0.32270 + 27 3PX 0.12106 0.00000 0.00000 0.00000 0.61181 + 28 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677 + 29 3PZ 0.00000 0.66847 0.45165 0.78228 0.00000 + 26 27 28 29 + (E')--V (A1')--V (E')--V (E')--V + Eigenvalues -- 2.39426 2.79335 2.86184 2.86184 + 1 1 C 1S 0.00000 -0.04955 0.00000 0.00000 + 2 2S 0.00000 1.39123 0.00000 0.00000 + 3 3S 0.00000 1.81782 0.00000 0.00000 + 4 4PX -0.59061 0.00000 0.00000 -1.37449 + 5 4PY 0.00000 0.00000 -1.37449 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.59487 0.00000 0.00000 -0.73800 + 8 5PY 0.00000 0.00000 -0.73800 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 -0.92229 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 1.61470 0.00000 + 14 6D-2 -0.72226 0.00000 0.00000 1.61470 + 15 2 H 1S 0.00000 -0.93552 1.51483 0.00000 + 16 2S 0.00000 -0.39249 0.47660 0.00000 + 17 3PX 0.85000 0.00000 0.00000 -0.45791 + 18 3PY 0.00000 0.99548 -1.25673 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00081 -0.93552 -0.75741 1.31188 + 21 2S 0.55893 -0.39249 -0.23830 0.41275 + 22 3PX -0.20968 0.86211 0.34590 -1.05702 + 23 3PY 0.61181 -0.49774 -0.65761 0.34590 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00081 -0.93552 -0.75741 -1.31188 + 26 2S -0.55893 -0.39249 -0.23830 -0.41275 + 27 3PX -0.20968 -0.86211 -0.34590 -1.05702 + 28 3PY -0.61181 -0.49774 -0.65761 -0.34590 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03111 + 2 2S -0.05367 0.14002 + 3 3S -0.06268 0.10981 0.08654 + 4 4PX 0.00000 0.00000 0.00000 0.18222 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00007 -0.00128 -0.00099 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01014 + 14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000 + 15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997 + 16 2S -0.00461 0.01147 0.00900 0.00000 0.05964 + 17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000 + 18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999 + 21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982 + 22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649 + 23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999 + 26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982 + 27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649 + 28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.35921 + 7 5PX 0.00000 0.03237 + 8 5PY 0.00000 0.00000 0.03237 + 9 5PZ 0.31322 0.00000 0.00000 0.27312 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00427 0.00000 0.00000 + 14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069 + 16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010 + 17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010 + 19 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 + 20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069 + 21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010 + 22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008 + 23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005 + 24 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 + 25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069 + 26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010 + 27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008 + 28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005 + 29 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00056 + 14 6D-2 0.00000 0.00000 0.00000 0.00056 + 15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268 + 16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865 + 17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798 + 21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988 + 22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065 + 23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798 + 26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988 + 27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065 + 28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.02046 + 17 3PX 0.00000 0.00016 + 18 3PY -0.00401 0.00000 0.00131 + 19 3PZ 0.00000 0.00000 0.00000 0.00038 + 20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268 + 21 2S -0.00882 0.00152 0.00071 0.00000 0.05865 + 22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236 + 23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713 + 24 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 + 25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798 + 26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988 + 27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343 + 28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 + 21 22 23 24 25 + 21 2S 0.02046 + 22 3PX -0.00348 0.00102 + 23 3PY 0.00201 -0.00050 0.00045 + 24 3PZ 0.00000 0.00000 0.00000 0.00038 + 25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268 + 26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865 + 27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236 + 28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 + 26 27 28 29 + 26 2S 0.02046 + 27 3PX 0.00348 0.00102 + 28 3PY 0.00201 0.00050 0.00045 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03111 + 2 2S -0.05367 0.14002 + 3 3S -0.06268 0.10981 0.08654 + 4 4PX 0.00000 0.00000 0.00000 0.18222 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00007 -0.00128 -0.00099 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01014 + 14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000 + 15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997 + 16 2S -0.00461 0.01147 0.00900 0.00000 0.05964 + 17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000 + 18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999 + 21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982 + 22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649 + 23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999 + 26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982 + 27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649 + 28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.03237 + 8 5PY 0.00000 0.00000 0.03237 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00427 0.00000 0.00000 + 14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069 + 16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010 + 17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069 + 21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010 + 22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008 + 23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069 + 26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010 + 27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008 + 28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00056 + 14 6D-2 0.00000 0.00000 0.00000 0.00056 + 15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268 + 16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865 + 17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798 + 21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988 + 22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065 + 23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798 + 26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988 + 27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065 + 28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.02046 + 17 3PX 0.00000 0.00016 + 18 3PY -0.00401 0.00000 0.00131 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268 + 21 2S -0.00882 0.00152 0.00071 0.00000 0.05865 + 22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236 + 23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798 + 26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988 + 27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343 + 28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 0.02046 + 22 3PX -0.00348 0.00102 + 23 3PY 0.00201 -0.00050 0.00045 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268 + 26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865 + 27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236 + 28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 + 26 2S 0.02046 + 27 3PX 0.00348 0.00102 + 28 3PY 0.00201 0.00050 0.00045 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06221 + 2 2S -0.02213 0.28004 + 3 3S -0.02252 0.17579 0.17308 + 4 4PX 0.00000 0.00000 0.00000 0.36444 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36444 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08153 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08153 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00428 0.05292 0.05597 0.00000 0.12756 + 16 2S -0.00083 0.01092 0.01331 0.00000 0.02493 + 17 3PX 0.00000 0.00000 0.00000 0.00244 0.00000 + 18 3PY -0.00122 0.00864 0.00408 0.00000 0.00792 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189 + 21 2S -0.00083 0.01092 0.01331 0.01870 0.00623 + 22 3PX -0.00092 0.00648 0.00306 0.00296 0.00359 + 23 3PY -0.00031 0.00216 0.00102 0.00359 0.00022 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189 + 26 2S -0.00083 0.01092 0.01331 0.01870 0.00623 + 27 3PX -0.00092 0.00648 0.00306 0.00296 0.00359 + 28 3PY -0.00031 0.00216 0.00102 0.00359 0.00022 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.35921 + 7 5PX 0.00000 0.06474 + 8 5PY 0.00000 0.00000 0.06474 + 9 5PZ 0.16625 0.00000 0.00000 0.27312 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.07603 0.00000 0.00028 + 16 2S 0.00000 0.00000 0.02666 0.00000 0.00001 + 17 3PX 0.00000 0.00133 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00011 0.00000 0.00002 + 19 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 20 3 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028 + 21 2S 0.00000 0.01999 0.00666 0.00000 0.00001 + 22 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001 + 23 3PY 0.00000 0.00073 0.00030 0.00000 0.00000 + 24 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 25 4 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028 + 26 2S 0.00000 0.01999 0.00666 0.00000 0.00001 + 27 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001 + 28 3PY 0.00000 0.00073 0.00030 0.00000 0.00000 + 29 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00113 + 14 6D-2 0.00000 0.00000 0.00000 0.00113 + 15 2 H 1S 0.00000 0.00000 0.00626 0.00000 0.36535 + 16 2S 0.00000 0.00000 0.00045 0.00000 0.08033 + 17 3PX 0.00000 0.00000 0.00000 -0.00027 0.00000 + 18 3PY 0.00000 0.00000 0.00015 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245 + 21 2S 0.00000 0.00000 0.00011 0.00034 -0.00801 + 22 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004 + 23 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245 + 26 2S 0.00000 0.00000 0.00011 0.00034 -0.00801 + 27 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004 + 28 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.04092 + 17 3PX 0.00000 0.00032 + 18 3PY 0.00000 0.00000 0.00262 + 19 3PZ 0.00000 0.00000 0.00000 0.00038 + 20 3 H 1S -0.00801 0.00023 0.00016 0.00000 0.36535 + 21 2S -0.00822 0.00021 -0.00017 0.00000 0.08033 + 22 3PX -0.00019 0.00000 0.00003 0.00000 0.00000 + 23 3PY 0.00023 0.00002 0.00006 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00801 0.00023 0.00016 0.00000 -0.00245 + 26 2S -0.00822 0.00021 -0.00017 0.00000 -0.00801 + 27 3PX -0.00019 0.00000 0.00003 0.00000 0.00039 + 28 3PY 0.00023 0.00002 0.00006 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 0.04092 + 22 3PX 0.00000 0.00205 + 23 3PY 0.00000 0.00000 0.00089 + 24 3PZ 0.00000 0.00000 0.00000 0.00038 + 25 4 H 1S -0.00801 0.00039 0.00000 0.00000 0.36535 + 26 2S -0.00822 0.00004 0.00000 0.00000 0.08033 + 27 3PX 0.00004 0.00011 0.00000 0.00000 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 + 26 2S 0.04092 + 27 3PX 0.00000 0.00205 + 28 3PY 0.00000 0.00000 0.00089 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99857 0.99928 0.99928 0.00000 + 2 2S 0.65115 0.32557 0.32557 0.00000 + 3 3S 0.54640 0.27320 0.27320 0.00000 + 4 4PX 0.69024 0.34512 0.34512 0.00000 + 5 4PY 0.69024 0.34512 0.34512 0.00000 + 6 4PZ 0.53344 0.53344 0.00000 0.53344 + 7 5PX 0.30247 0.15123 0.15123 0.00000 + 8 5PY 0.30247 0.15123 0.15123 0.00000 + 9 5PZ 0.44839 0.44839 0.00000 0.44839 + 10 6D 0 0.00094 0.00047 0.00047 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.01100 0.00550 0.00550 0.00000 + 14 6D-2 0.01100 0.00550 0.00550 0.00000 + 15 2 H 1S 0.74029 0.37015 0.37015 0.00000 + 16 2S 0.16432 0.08216 0.08216 0.00000 + 17 3PX 0.00474 0.00237 0.00237 0.00000 + 18 3PY 0.02248 0.01124 0.01124 0.00000 + 19 3PZ 0.00606 0.00606 0.00000 0.00606 + 20 3 H 1S 0.74029 0.37015 0.37015 0.00000 + 21 2S 0.16432 0.08216 0.08216 0.00000 + 22 3PX 0.01805 0.00902 0.00902 0.00000 + 23 3PY 0.00918 0.00459 0.00459 0.00000 + 24 3PZ 0.00606 0.00606 0.00000 0.00606 + 25 4 H 1S 0.74029 0.37015 0.37015 0.00000 + 26 2S 0.16432 0.08216 0.08216 0.00000 + 27 3PX 0.01805 0.00902 0.00902 0.00000 + 28 3PY 0.00918 0.00459 0.00459 0.00000 + 29 3PZ 0.00606 0.00606 0.00000 0.00606 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.929216 0.419031 0.419031 0.419031 + 2 H 0.419031 0.570255 -0.025694 -0.025694 + 3 H 0.419031 -0.025694 0.570255 -0.025694 + 4 H 0.419031 -0.025694 -0.025694 0.570255 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.964828 0.005667 0.005667 0.005667 + 2 H 0.005667 0.000382 0.000004 0.000004 + 3 H 0.005667 0.000004 0.000382 0.000004 + 4 H 0.005667 0.000004 0.000004 0.000382 + Mulliken charges and spin densities: + 1 2 + 1 C -0.186308 0.981828 + 2 H 0.062103 0.006057 + 3 H 0.062103 0.006057 + 4 H 0.062103 0.006057 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 29.6654 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1342 YY= -7.1342 ZZ= -8.7844 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5501 YY= 0.5501 ZZ= -1.1001 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.8449 ZZZ= 0.0000 XYY= 0.0000 + XXY= -0.8449 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.1232 YYYY= -14.1232 ZZZZ= -9.6418 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7077 XXZZ= -4.3515 YYZZ= -4.3515 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.656591225709D+00 E-N=-1.110120205997D+02 KE= 3.948331136257D+01 + Symmetry A1 KE= 3.648055444415D+01 + Symmetry A2 KE= 3.422217461037D-32 + Symmetry B1 KE= 1.900186043818D+00 + Symmetry B2 KE= 1.102570874606D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1')--O -11.238423 16.031573 + 2 (A1')--O -0.937907 1.258611 + 3 (E')--O -0.579479 0.950093 + 4 (E')--O -0.579479 0.950093 + 5 (A2")--O -0.373690 1.102571 + 6 (A1')--V 0.194536 0.652265 + 7 (E')--V 0.268710 0.560091 + 8 (E')--V 0.268710 0.560091 + 9 (E')--V 0.612196 1.117649 + 10 (E')--V 0.612196 1.117649 + 11 (A2")--V 0.672128 1.892833 + 12 (A1')--V 0.692537 1.557872 + 13 (E')--V 0.898356 2.140093 + 14 (E')--V 0.898356 2.140093 + 15 (A1')--V 1.056953 2.031704 + 16 (E")--V 1.186140 1.712264 + 17 (E")--V 1.186140 1.712264 + 18 (A2')--V 1.619810 1.986116 + 19 (E')--V 1.721028 2.240727 + 20 (E')--V 1.721028 2.240727 + 21 (A1')--V 1.758708 2.353467 + 22 (A2")--V 1.866918 2.299610 + 23 (E")--V 2.121601 2.539114 + 24 (E")--V 2.121601 2.539114 + 25 (E')--V 2.394258 3.059632 + 26 (E')--V 2.394258 3.059632 + 27 (A1')--V 2.793347 4.036560 + 28 (E')--V 2.861836 4.441580 + 29 (E')--V 2.861836 4.441580 + Total kinetic energy from orbitals= 4.058588223718D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.542413 -0.542413 1.084826 + 2 Atom -0.066081 0.062803 0.003277 + 3 Atom 0.030582 -0.033860 0.003277 + 4 Atom 0.030582 -0.033860 0.003277 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom -0.055808 0.000000 0.000000 + 4 Atom 0.055808 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.5424 -72.787 -25.972 -24.279 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.5424 -72.787 -25.972 -24.279 0.0000 1.0000 0.0000 + Bcc 1.0848 145.573 51.944 48.558 0.0000 0.0000 1.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.0000 1.0000 0.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 0.5000 0.8660 0.0000 + 3 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.8660 -0.5000 0.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 -0.5000 0.8660 0.0000 + 4 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.8660 0.5000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H, + 1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09R + evD.01\State=2-A2"\HF=-39.5596343\MP2=-39.6905114\MP3=-39.7100379\PUHF + =-39.5596343\PMP2-0=-39.6905114\MP4SDQ=-39.7126779\CCSD=-39.7133138\CC + SD(T)=-39.7159474\RMSD=3.469e-09\PG=D03H [O(C1),3C2(H1)]\\@ + + + MAN IS THE MEASURE OF ALL THINGS. + -- PROTAGORAS (5TH CENTURY B.C.) + Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:31 2019. diff --git a/Ref/Molecules/g09/CH3Cl.out b/Ref/Molecules/g09/CH3Cl.out new file mode 100644 index 0000000..e203815 --- /dev/null +++ b/Ref/Molecules/g09/CH3Cl.out @@ -0,0 +1,2154 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3Cl.inp + Output=CH3Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39849.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39850. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:31 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + Cl 1 CCl + H 1 CH 2 HCCl + H 1 CH 2 HCCl 3 120. 0 + H 1 CH 2 HCCl 3 240. 0 + Variables: + CCl 1.79886 + CH 1.08881 + HCCl 108.3078 + + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 35 1 1 1 + AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 + NucSpn= 0 3 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.798856 + 3 1 0 1.033698 0.000000 -0.342019 + 4 1 0 -0.516849 -0.895209 -0.342019 + 5 1 0 -0.516849 0.895209 -0.342019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 Cl 1.798856 0.000000 + 3 H 1.088811 2.377369 0.000000 + 4 H 1.088811 2.377369 1.790418 0.000000 + 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 + Stoichiometry CH3Cl + Framework group C3V[C3(CCl),3SGV(H)] + Deg. of freedom 3 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.136712 + 2 17 0 0.000000 0.000000 0.662145 + 3 1 0 0.000000 1.033698 -1.478731 + 4 1 0 0.895209 -0.516849 -1.478731 + 5 1 0 -0.895209 -0.516849 -1.478731 + --------------------------------------------------------------------- + Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 + Leave Link 202 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 87 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.148073696472 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.148073696472 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.148073696472 + 0.5500000000D+00 0.1000000000D+01 + Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.251272403095 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.251272403095 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.251272403095 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.251272403095 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.251272403095 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.251272403095 + 0.6000000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 1.953407058067 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 1.953407058067 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 0.000000000000 1.953407058067 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 -1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 32 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 47 basis functions, 125 primitive gaussians, 49 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.9927639643 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 47 RedAO= T EigKep= 2.37D-02 NBF= 32 15 + NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 32 15 + Leave Link 302 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -498.761337407081 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1544690. + IVT= 26587 IEndB= 26587 NGot= 33554432 MDV= 32873607 + LenX= 32873607 LenY= 32870765 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -499.043267668794 + DIIS: error= 4.29D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -499.043267668794 IErMin= 1 ErrMin= 4.29D-02 + ErrMax= 4.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.07D-01 + IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.700 Goal= None Shift= 0.000 + GapD= 0.700 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.89D-03 MaxDP=9.66D-02 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -499.104424073472 Delta-E= -0.061156404678 Rises=F Damp=F + DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -499.104424073472 IErMin= 2 ErrMin= 1.37D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.07D-01 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: 0.208D+00 0.792D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.179D+00 0.821D+00 + Gap= 0.613 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=2.92D-02 DE=-6.12D-02 OVMax= 4.04D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -499.116889169509 Delta-E= -0.012465096037 Rises=F Damp=F + DIIS: error= 2.90D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -499.116889169509 IErMin= 3 ErrMin= 2.90D-03 + ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 1.35D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 + Coeff-Com: -0.208D-01 0.151D+00 0.870D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.202D-01 0.146D+00 0.874D+00 + Gap= 0.602 Goal= None Shift= 0.000 + RMSDP=5.40D-04 MaxDP=7.68D-03 DE=-1.25D-02 OVMax= 1.37D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -499.117768805675 Delta-E= -0.000879636166 Rises=F Damp=F + DIIS: error= 5.13D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -499.117768805675 IErMin= 4 ErrMin= 5.13D-04 + ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 7.45D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 + Coeff-Com: -0.178D-02-0.314D-01-0.340D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-02-0.312D-01-0.339D-01 0.107D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=9.40D-05 MaxDP=1.03D-03 DE=-8.80D-04 OVMax= 1.99D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -499.117793420968 Delta-E= -0.000024615293 Rises=F Damp=F + DIIS: error= 9.54D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -499.117793420968 IErMin= 5 ErrMin= 9.54D-05 + ErrMax= 9.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 1.41D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01 + Coeff: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.21D-05 MaxDP=6.37D-04 DE=-2.46D-05 OVMax= 1.00D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -499.117796002404 Delta-E= -0.000002581436 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -499.117796002404 IErMin= 6 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 9.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01 + Coeff: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=1.73D-04 DE=-2.58D-06 OVMax= 2.68D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -499.117796148959 Delta-E= -0.000000146555 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -499.117796148959 IErMin= 7 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 4.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01 + Coeff: 0.102D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=2.32D-05 DE=-1.47D-07 OVMax= 3.82D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -499.117796153441 Delta-E= -0.000000004482 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -499.117796153441 IErMin= 8 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01 + Coeff-Com: -0.389D-01 0.111D+01 + Coeff: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01 + Coeff: -0.389D-01 0.111D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=5.23D-06 DE=-4.48D-09 OVMax= 9.84D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -499.117796153701 Delta-E= -0.000000000259 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -499.117796153701 IErMin= 9 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 1.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01 + Coeff-Com: -0.228D-01-0.165D+00 0.118D+01 + Coeff: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01 + Coeff: -0.228D-01-0.165D+00 0.118D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=7.09D-08 MaxDP=6.04D-07 DE=-2.59D-10 OVMax= 1.09D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -499.117796153704 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -499.117796153704 IErMin=10 ErrMin= 1.19D-08 + ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.65D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02 + Coeff-Com: 0.397D-02 0.129D-01-0.174D+00 0.116D+01 + Coeff: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02 + Coeff: 0.397D-02 0.129D-01-0.174D+00 0.116D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.63D-09 MaxDP=4.61D-08 DE=-3.52D-12 OVMax= 5.32D-08 + + SCF Done: E(ROHF) = -499.117796154 A.U. after 10 cycles + NFock= 10 Conv=0.46D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.990844462170D+02 PE=-1.288592551846D+03 EE= 2.393975455109D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.80D-04 + Largest core mixing into a valence orbital is 1.00D-04 + Largest valence mixing into a core orbital is 2.80D-04 + Largest core mixing into a valence orbital is 1.00D-04 + Range of M.O.s used for correlation: 7 47 + NBasis= 47 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 41 NOA= 7 NOB= 7 NVA= 34 NVB= 34 + Singles contribution to E2= -0.2330600257D-15 + Leave Link 801 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33328085 + LASXX= 104568 LTotXX= 104568 LenRXX= 221076 + LTotAB= 116508 MaxLAS= 303933 LenRXY= 0 + NonZer= 325644 LenScr= 917504 LnRSAI= 303933 + LnScr1= 786432 LExtra= 0 Total= 2228945 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33328085 + LASXX= 104568 LTotXX= 104568 LenRXX= 184976 + LTotAB= 80408 MaxLAS= 303933 LenRXY= 0 + NonZer= 289544 LenScr= 786432 LnRSAI= 303933 + LnScr1= 786432 LExtra= 0 Total= 2061773 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1242979007D-01 E2= -0.3367799255D-01 + alpha-beta T2 = 0.7716476036D-01 E2= -0.2177630060D+00 + beta-beta T2 = 0.1242979007D-01 E2= -0.3367799255D-01 + ANorm= 0.1049773471D+01 + E2 = -0.2851189911D+00 EUMP2 = -0.49940291514476D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.49911779615D+03 E(PMP2)= -0.49940291514D+03 + Leave Link 804 at Mon Mar 25 23:47:33 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1475649. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.32228545D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9764877D-02 conv= 1.00D-05. + RLE energy= -0.2798802939 + E3= -0.26891792D-01 EROMP3= -0.49942980694D+03 + E4(SDQ)= -0.28282611D-02 ROMP4(SDQ)= -0.49943263520D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27978224 E(Corr)= -499.39757839 + NORM(A)= 0.10478455D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.9500354D-01 conv= 1.00D-05. + RLE energy= -0.2849390911 + DE(Corr)= -0.30621541 E(CORR)= -499.42401156 Delta=-2.64D-02 + NORM(A)= 0.10495228D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3835401D-01 conv= 1.00D-05. + RLE energy= -0.3009494173 + DE(Corr)= -0.30746239 E(CORR)= -499.42525855 Delta=-1.25D-03 + NORM(A)= 0.10558073D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6625229D-01 conv= 1.00D-05. + RLE energy= -0.3158207591 + DE(Corr)= -0.31135360 E(CORR)= -499.42914976 Delta=-3.89D-03 + NORM(A)= 0.10629670D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1633460D-02 conv= 1.00D-05. + RLE energy= -0.3149530127 + DE(Corr)= -0.31528525 E(CORR)= -499.43308141 Delta=-3.93D-03 + NORM(A)= 0.10625906D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8484624D-03 conv= 1.00D-05. + RLE energy= -0.3151209764 + DE(Corr)= -0.31507235 E(CORR)= -499.43286851 Delta= 2.13D-04 + NORM(A)= 0.10626904D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8416737D-04 conv= 1.00D-05. + RLE energy= -0.3151199731 + DE(Corr)= -0.31512012 E(CORR)= -499.43291627 Delta=-4.78D-05 + NORM(A)= 0.10626909D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3182568D-04 conv= 1.00D-05. + RLE energy= -0.3151200379 + DE(Corr)= -0.31512035 E(CORR)= -499.43291651 Delta=-2.34D-07 + NORM(A)= 0.10626907D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5176515D-05 conv= 1.00D-05. + RLE energy= -0.3151199395 + DE(Corr)= -0.31511988 E(CORR)= -499.43291603 Delta= 4.72D-07 + NORM(A)= 0.10626908D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999154D-05 conv= 1.00D-05. + RLE energy= -0.3151199861 + DE(Corr)= -0.31511996 E(CORR)= -499.43291611 Delta=-7.79D-08 + NORM(A)= 0.10626908D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1798206D-06 conv= 1.00D-05. + RLE energy= -0.3151199845 + DE(Corr)= -0.31511997 E(CORR)= -499.43291613 Delta=-1.55D-08 + NORM(A)= 0.10626908D+01 + CI/CC converged in 11 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 3.18D-06 Conv= 1.00D-05 + Largest amplitude= 4.92D-02 + Time for triples= 7.82 seconds. + T4(CCSD)= -0.73150631D-02 + T5(CCSD)= 0.17685914D-03 + CCSD(T)= -0.49944005433D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 12.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722 + Alpha occ. eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590 + Alpha occ. eigenvalues -- -0.53867 -0.43234 -0.43234 + Alpha virt. eigenvalues -- 0.16719 0.22236 0.24289 0.24289 0.58337 + Alpha virt. eigenvalues -- 0.58337 0.59416 0.72547 0.78393 0.78393 + Alpha virt. eigenvalues -- 0.84729 0.84729 0.85630 0.93402 0.93402 + Alpha virt. eigenvalues -- 0.97806 1.00752 1.00752 1.24205 1.34430 + Alpha virt. eigenvalues -- 1.34430 1.49407 1.64071 1.84751 1.84751 + Alpha virt. eigenvalues -- 1.93997 1.99703 1.99703 2.16349 2.40576 + Alpha virt. eigenvalues -- 2.40576 2.72961 2.75325 2.75325 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (E)--O + Eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722 + 1 1 C 1S 0.00000 0.99737 -0.00023 0.00014 0.00000 + 2 2S -0.00004 0.01803 -0.00047 -0.00011 0.00000 + 3 3S 0.00021 -0.00870 0.00327 0.00009 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 + 6 4PZ -0.00001 0.00043 -0.00008 -0.00029 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031 + 9 5PZ 0.00017 -0.00055 0.00292 -0.00012 0.00000 + 10 6D 0 -0.00001 -0.00049 -0.00042 -0.00026 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00009 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 1.00143 -0.00004 -0.27920 -0.00148 0.00000 + 16 2S -0.00496 0.00004 1.03689 0.00542 0.00000 + 17 3S 0.00086 -0.00017 0.03632 -0.00080 0.00000 + 18 4S -0.00067 0.00156 -0.01389 0.00033 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99971 + 21 5PZ -0.00005 0.00004 -0.00482 0.99911 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00049 + 24 6PZ -0.00001 -0.00029 -0.00124 0.00234 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00145 + 27 7PZ 0.00017 -0.00075 0.00327 0.00071 0.00000 + 28 8D 0 -0.00002 -0.00010 -0.00021 -0.00033 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00029 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00003 0.00012 -0.00048 -0.00004 0.00010 + 34 2S 0.00002 0.00133 0.00059 -0.00001 -0.00003 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 3PY 0.00000 0.00028 -0.00006 0.00002 -0.00001 + 37 3PZ -0.00001 -0.00012 -0.00012 0.00002 -0.00008 + 38 4 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005 + 39 2S 0.00002 0.00133 0.00059 -0.00001 0.00002 + 40 3PX 0.00000 0.00024 -0.00005 0.00001 0.00002 + 41 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003 + 42 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004 + 43 5 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005 + 44 2S 0.00002 0.00133 0.00059 -0.00001 0.00002 + 45 3PX 0.00000 -0.00024 0.00005 -0.00001 -0.00002 + 46 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003 + 47 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004 + 6 7 8 9 10 + (E)--O (A1)--O (A1)--O (E)--O (E)--O + Eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590 + 1 1 C 1S 0.00000 -0.10494 0.15479 0.00000 0.00000 + 2 2S 0.00000 0.20996 -0.31904 0.00000 0.00000 + 3 3S 0.00000 0.12494 -0.23915 0.00000 0.00000 + 4 4PX 0.00006 0.00000 0.00000 0.42089 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42089 + 6 4PZ 0.00000 0.07695 0.09429 0.00000 0.00000 + 7 5PX -0.00031 0.00000 0.00000 0.19259 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19259 + 9 5PZ 0.00000 0.02134 0.03316 0.00000 0.00000 + 10 6D 0 0.00000 0.02119 0.00845 0.00000 0.00000 + 11 6D+1 0.00009 0.00000 0.00000 -0.00104 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00104 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.02141 + 14 6D-2 -0.00001 0.00000 0.00000 -0.02141 0.00000 + 15 2 Cl 1S 0.00000 0.06825 0.04476 0.00000 0.00000 + 16 2S 0.00000 -0.24982 -0.16232 0.00000 0.00000 + 17 3S 0.00000 0.40348 0.27276 0.00000 0.00000 + 18 4S 0.00000 0.43598 0.33018 0.00000 0.00000 + 19 5PX 0.99971 0.00000 0.00000 -0.08005 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.08005 + 21 5PZ 0.00000 0.03926 -0.04223 0.00000 0.00000 + 22 6PX 0.00049 0.00000 0.00000 0.19088 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.19088 + 24 6PZ 0.00000 -0.08498 0.09632 0.00000 0.00000 + 25 7PX 0.00145 0.00000 0.00000 0.11383 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.11383 + 27 7PZ 0.00000 -0.03210 0.04834 0.00000 0.00000 + 28 8D 0 0.00000 0.02724 -0.02021 0.00000 0.00000 + 29 8D+1 -0.00029 0.00000 0.00000 -0.02644 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02644 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00162 + 32 8D-2 0.00000 0.00000 0.00000 -0.00162 0.00000 + 33 3 H 1S 0.00000 0.08160 -0.18258 0.00000 0.33686 + 34 2S 0.00000 0.00444 -0.02027 0.00000 0.10222 + 35 3PX 0.00004 0.00000 0.00000 0.01227 0.00000 + 36 3PY 0.00000 -0.01236 0.02272 0.00000 -0.02032 + 37 3PZ 0.00000 0.00552 -0.00498 0.00000 0.00854 + 38 4 H 1S 0.00009 0.08160 -0.18258 0.29173 -0.16843 + 39 2S -0.00003 0.00444 -0.02027 0.08853 -0.05111 + 40 3PX 0.00001 -0.01070 0.01968 -0.01217 0.01411 + 41 3PY 0.00002 0.00618 -0.01136 0.01411 0.00412 + 42 3PZ -0.00007 0.00552 -0.00498 0.00739 -0.00427 + 43 5 H 1S -0.00009 0.08160 -0.18258 -0.29173 -0.16843 + 44 2S 0.00003 0.00444 -0.02027 -0.08853 -0.05111 + 45 3PX 0.00001 0.01070 -0.01968 -0.01217 -0.01411 + 46 3PY -0.00002 0.00618 -0.01136 -0.01411 0.00412 + 47 3PZ 0.00007 0.00552 -0.00498 -0.00739 -0.00427 + 11 12 13 14 15 + (A1)--O (E)--O (E)--O (A1)--V (A1)--V + Eigenvalues -- -0.53867 -0.43234 -0.43234 0.16719 0.22236 + 1 1 C 1S 0.00274 0.00000 0.00000 -0.13572 0.00077 + 2 2S -0.00668 0.00000 0.00000 0.13918 0.04991 + 3 3S -0.05571 0.00000 0.00000 2.15873 -0.53670 + 4 4PX 0.00000 -0.14936 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.14936 0.00000 0.00000 + 6 4PZ -0.34772 0.00000 0.00000 0.11024 0.37846 + 7 5PX 0.00000 -0.06645 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.06645 0.00000 0.00000 + 9 5PZ -0.16955 0.00000 0.00000 0.13541 1.24400 + 10 6D 0 -0.03964 0.00000 0.00000 -0.01157 -0.00605 + 11 6D+1 0.00000 0.02742 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.02742 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.01064 0.00000 0.00000 + 14 6D-2 0.00000 0.01064 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.01408 0.00000 0.00000 -0.00724 -0.02353 + 16 2S -0.05843 0.00000 0.00000 0.05625 0.11990 + 17 3S 0.07926 0.00000 0.00000 -0.00405 -0.10823 + 18 4S 0.20396 0.00000 0.00000 -0.37990 -0.85228 + 19 5PX 0.00000 -0.25374 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.25374 0.00000 0.00000 + 21 5PZ -0.21206 0.00000 0.00000 -0.08407 -0.11080 + 22 6PX 0.00000 0.61559 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.61559 0.00000 0.00000 + 24 6PZ 0.50413 0.00000 0.00000 0.19690 0.25184 + 25 7PX 0.00000 0.49642 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.49642 0.00000 0.00000 + 27 7PZ 0.30123 0.00000 0.00000 0.51446 0.88798 + 28 8D 0 -0.05843 0.00000 0.00000 0.06627 0.05683 + 29 8D+1 0.00000 -0.00511 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.00511 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00165 0.00000 0.00000 + 32 8D-2 0.00000 0.00165 0.00000 0.00000 0.00000 + 33 3 H 1S 0.09736 0.00000 -0.15814 -0.01396 0.02844 + 34 2S 0.05194 0.00000 -0.08631 -0.84987 0.62678 + 35 3PX 0.00000 -0.00500 0.00000 0.00000 0.00000 + 36 3PY -0.00941 0.00000 0.00590 0.01307 -0.00603 + 37 3PZ -0.00597 0.00000 -0.00333 0.00211 0.01180 + 38 4 H 1S 0.09736 -0.13696 0.07907 -0.01396 0.02844 + 39 2S 0.05194 -0.07475 0.04316 -0.84987 0.62678 + 40 3PX -0.00815 0.00317 -0.00472 0.01132 -0.00522 + 41 3PY 0.00471 -0.00472 -0.00227 -0.00654 0.00301 + 42 3PZ -0.00597 -0.00288 0.00166 0.00211 0.01180 + 43 5 H 1S 0.09736 0.13696 0.07907 -0.01396 0.02844 + 44 2S 0.05194 0.07475 0.04316 -0.84987 0.62678 + 45 3PX 0.00815 0.00317 0.00472 -0.01132 0.00522 + 46 3PY 0.00471 0.00472 -0.00227 -0.00654 0.00301 + 47 3PZ -0.00597 0.00288 0.00166 0.00211 0.01180 + 16 17 18 19 20 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.24289 0.24289 0.58337 0.58337 0.59416 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01739 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.21533 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.05877 + 4 4PX -0.30546 0.00000 0.00000 -0.26342 0.00000 + 5 4PY 0.00000 -0.30546 -0.26342 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.70322 + 7 5PX -1.41712 0.00000 0.00000 1.14889 0.00000 + 8 5PY 0.00000 -1.41712 1.14889 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 1.29641 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.10353 + 11 6D+1 0.00406 0.00000 0.00000 0.09408 0.00000 + 12 6D-1 0.00000 0.00406 0.09408 0.00000 0.00000 + 13 6D+2 0.00000 0.01268 0.13558 0.00000 0.00000 + 14 6D-2 0.01268 0.00000 0.00000 0.13558 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00489 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00358 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.06093 + 18 4S 0.00000 0.00000 0.00000 0.00000 -0.46961 + 19 5PX -0.00262 0.00000 0.00000 0.05860 0.00000 + 20 5PY 0.00000 -0.00262 0.05860 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00091 + 22 6PX -0.00367 0.00000 0.00000 -0.18070 0.00000 + 23 6PY 0.00000 -0.00367 -0.18070 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.09311 + 25 7PX 0.14854 0.00000 0.00000 -0.18226 0.00000 + 26 7PY 0.00000 0.14854 -0.18226 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.04162 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.35757 + 29 8D+1 0.03789 0.00000 0.00000 -0.20966 0.00000 + 30 8D-1 0.00000 0.03789 -0.20966 0.00000 0.00000 + 31 8D+2 0.00000 -0.02374 0.03152 0.00000 0.00000 + 32 8D-2 -0.02374 0.00000 0.00000 0.03152 0.00000 + 33 3 H 1S 0.00000 0.06287 -0.75337 0.00000 0.26593 + 34 2S 0.00000 2.11109 0.12414 0.00000 -0.01254 + 35 3PX 0.00045 0.00000 0.00000 0.04692 0.00000 + 36 3PY 0.00000 -0.02292 -0.02588 0.00000 0.00030 + 37 3PZ 0.00000 0.00956 0.01677 0.00000 -0.01292 + 38 4 H 1S 0.05445 -0.03144 0.37668 -0.65244 0.26593 + 39 2S 1.82826 -1.05555 -0.06207 0.10750 -0.01254 + 40 3PX -0.01708 0.01012 0.03152 -0.00768 0.00026 + 41 3PY 0.01012 -0.00539 0.02872 0.03152 -0.00015 + 42 3PZ 0.00828 -0.00478 -0.00838 0.01452 -0.01292 + 43 5 H 1S -0.05445 -0.03144 0.37668 0.65244 0.26593 + 44 2S -1.82826 -1.05555 -0.06207 -0.10750 -0.01254 + 45 3PX -0.01708 -0.01012 -0.03152 -0.00768 -0.00026 + 46 3PY -0.01012 -0.00539 0.02872 -0.03152 -0.00015 + 47 3PZ -0.00828 -0.00478 -0.00838 -0.01452 -0.01292 + 21 22 23 24 25 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.72547 0.78393 0.78393 0.84729 0.84729 + 1 1 C 1S -0.01167 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.17247 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.80377 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.20161 0.00000 -0.82970 + 5 4PY 0.00000 0.20161 0.00000 -0.82970 0.00000 + 6 4PZ -0.33661 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.56560 0.00000 1.80879 + 8 5PY 0.00000 -0.56560 0.00000 1.80879 0.00000 + 9 5PZ 0.77889 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.18998 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 -0.03580 0.00000 -0.25841 + 12 6D-1 0.00000 -0.03580 0.00000 -0.25841 0.00000 + 13 6D+2 0.00000 0.04097 0.00000 -0.22683 0.00000 + 14 6D-2 0.00000 0.00000 0.04097 0.00000 -0.22683 + 15 2 Cl 1S -0.03250 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.02058 0.00000 0.00000 0.00000 0.00000 + 17 3S -0.37998 0.00000 0.00000 0.00000 0.00000 + 18 4S -0.28977 0.00000 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.28557 0.00000 0.05068 + 20 5PY 0.00000 0.28557 0.00000 0.05068 0.00000 + 21 5PZ 0.25853 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 -1.15092 0.00000 -0.21158 + 23 6PY 0.00000 -1.15092 0.00000 -0.21158 0.00000 + 24 6PZ -1.01558 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 1.26511 0.00000 0.06826 + 26 7PY 0.00000 1.26511 0.00000 0.06826 0.00000 + 27 7PZ 1.53618 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.02023 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.18602 0.00000 0.15199 + 30 8D-1 0.00000 0.18602 0.00000 0.15199 0.00000 + 31 8D+2 0.00000 -0.01534 0.00000 0.12764 0.00000 + 32 8D-2 0.00000 0.00000 -0.01534 0.00000 0.12764 + 33 3 H 1S -0.13505 -0.00514 0.00000 0.26775 0.00000 + 34 2S 0.13759 0.19833 0.00000 -1.71952 0.00000 + 35 3PX 0.00000 0.00000 0.01106 0.00000 -0.04309 + 36 3PY -0.04995 -0.03187 0.00000 0.24747 0.00000 + 37 3PZ -0.04463 0.07319 0.00000 -0.11175 0.00000 + 38 4 H 1S -0.13505 0.00257 -0.00445 -0.13387 0.23187 + 39 2S 0.13759 -0.09916 0.17176 0.85976 -1.48915 + 40 3PX -0.04326 0.01859 -0.02114 -0.12582 0.17483 + 41 3PY 0.02498 0.00033 0.01859 0.02955 -0.12582 + 42 3PZ -0.04463 -0.03660 0.06339 0.05587 -0.09678 + 43 5 H 1S -0.13505 0.00257 0.00445 -0.13387 -0.23187 + 44 2S 0.13759 -0.09916 -0.17176 0.85976 1.48915 + 45 3PX 0.04326 -0.01859 -0.02114 0.12582 0.17483 + 46 3PY 0.02498 0.00033 -0.01859 0.02955 0.12582 + 47 3PZ -0.04463 -0.03660 -0.06339 0.05587 0.09678 + 26 27 28 29 30 + (A1)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 0.85630 0.93402 0.93402 0.97806 1.00752 + 1 1 C 1S 0.07582 0.00000 0.00000 -0.00969 0.00000 + 2 2S -0.60280 0.00000 0.00000 -0.60759 0.00000 + 3 3S 1.12369 0.00000 0.00000 1.45253 0.00000 + 4 4PX 0.00000 0.11307 0.00000 0.00000 0.09638 + 5 4PY 0.00000 0.00000 0.11307 0.00000 0.00000 + 6 4PZ 0.23831 0.00000 0.00000 0.46624 0.00000 + 7 5PX 0.00000 0.07989 0.00000 0.00000 -0.48303 + 8 5PY 0.00000 0.00000 0.07989 0.00000 0.00000 + 9 5PZ -0.00213 0.00000 0.00000 -1.32455 0.00000 + 10 6D 0 -0.06077 0.00000 0.00000 -0.21811 0.00000 + 11 6D+1 0.00000 -0.28742 0.00000 0.00000 0.12321 + 12 6D-1 0.00000 0.00000 -0.28742 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.25600 0.00000 0.00000 + 14 6D-2 0.00000 0.25600 0.00000 0.00000 0.03016 + 15 2 Cl 1S 0.04228 0.00000 0.00000 -0.08883 0.00000 + 16 2S 0.08860 0.00000 0.00000 -0.24870 0.00000 + 17 3S 0.65832 0.00000 0.00000 -1.47687 0.00000 + 18 4S -0.76446 0.00000 0.00000 2.17318 0.00000 + 19 5PX 0.00000 -0.05832 0.00000 0.00000 0.01465 + 20 5PY 0.00000 0.00000 -0.05832 0.00000 0.00000 + 21 5PZ 0.11387 0.00000 0.00000 -0.01153 0.00000 + 22 6PX 0.00000 0.22597 0.00000 0.00000 -0.05897 + 23 6PY 0.00000 0.00000 0.22597 0.00000 0.00000 + 24 6PZ -0.45287 0.00000 0.00000 0.05710 0.00000 + 25 7PX 0.00000 -0.21454 0.00000 0.00000 0.11117 + 26 7PY 0.00000 0.00000 -0.21454 0.00000 0.00000 + 27 7PZ 0.56004 0.00000 0.00000 -0.54470 0.00000 + 28 8D 0 0.14005 0.00000 0.00000 -0.37390 0.00000 + 29 8D+1 0.00000 0.65660 0.00000 0.00000 -0.21991 + 30 8D-1 0.00000 0.00000 0.65660 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.26176 0.00000 0.00000 + 32 8D-2 0.00000 0.26176 0.00000 0.00000 0.95181 + 33 3 H 1S 0.53630 0.00000 -0.22812 -0.00279 0.00000 + 34 2S -0.46091 0.00000 0.22206 -0.67906 0.00000 + 35 3PX 0.00000 0.16847 0.00000 0.00000 -0.07020 + 36 3PY 0.17253 0.00000 -0.07526 0.10018 0.00000 + 37 3PZ -0.04297 0.00000 -0.09796 0.00450 0.00000 + 38 4 H 1S 0.53630 -0.19756 0.11406 -0.00279 0.09641 + 39 2S -0.46091 0.19231 -0.11103 -0.67906 0.28652 + 40 3PX 0.14941 -0.01433 0.10553 0.08676 -0.03563 + 41 3PY -0.08626 0.10553 0.10754 -0.05009 -0.01996 + 42 3PZ -0.04297 -0.08483 0.04898 0.00450 0.01795 + 43 5 H 1S 0.53630 0.19756 0.11406 -0.00279 -0.09641 + 44 2S -0.46091 -0.19231 -0.11103 -0.67906 -0.28652 + 45 3PX -0.14941 -0.01433 -0.10553 -0.08676 -0.03563 + 46 3PY -0.08626 -0.10553 0.10754 -0.05009 0.01996 + 47 3PZ -0.04297 0.08483 0.04898 0.00450 -0.01795 + 31 32 33 34 35 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.00752 1.24205 1.34430 1.34430 1.49407 + 1 1 C 1S 0.00000 -0.05143 0.00000 0.00000 -0.12310 + 2 2S 0.00000 -1.66818 0.00000 0.00000 -0.96689 + 3 3S 0.00000 3.61858 0.00000 0.00000 3.62389 + 4 4PX 0.00000 0.00000 0.00000 -0.06515 0.00000 + 5 4PY 0.09638 0.00000 -0.06515 0.00000 0.00000 + 6 4PZ 0.00000 -0.41707 0.00000 0.00000 0.19825 + 7 5PX 0.00000 0.00000 0.00000 0.63205 0.00000 + 8 5PY -0.48303 0.00000 0.63205 0.00000 0.00000 + 9 5PZ 0.00000 0.14580 0.00000 0.00000 0.52832 + 10 6D 0 0.00000 0.01241 0.00000 0.00000 -0.19064 + 11 6D+1 0.00000 0.00000 0.00000 0.37054 0.00000 + 12 6D-1 0.12321 0.00000 0.37054 0.00000 0.00000 + 13 6D+2 0.03016 0.00000 -0.19466 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.19466 0.00000 + 15 2 Cl 1S 0.00000 -0.00832 0.00000 0.00000 0.07959 + 16 2S 0.00000 0.02415 0.00000 0.00000 0.32580 + 17 3S 0.00000 -0.07671 0.00000 0.00000 1.47942 + 18 4S 0.00000 -0.48078 0.00000 0.00000 -2.63331 + 19 5PX 0.00000 0.00000 0.00000 -0.03762 0.00000 + 20 5PY 0.01465 0.00000 -0.03762 0.00000 0.00000 + 21 5PZ 0.00000 -0.09148 0.00000 0.00000 0.06143 + 22 6PX 0.00000 0.00000 0.00000 0.19472 0.00000 + 23 6PY -0.05897 0.00000 0.19472 0.00000 0.00000 + 24 6PZ 0.00000 0.43360 0.00000 0.00000 -0.32715 + 25 7PX 0.00000 0.00000 0.00000 -0.43956 0.00000 + 26 7PY 0.11117 0.00000 -0.43956 0.00000 0.00000 + 27 7PZ 0.00000 -0.04072 0.00000 0.00000 1.45053 + 28 8D 0 0.00000 0.44532 0.00000 0.00000 -0.64246 + 29 8D+1 0.00000 0.00000 0.00000 0.62617 0.00000 + 30 8D-1 -0.21991 0.00000 0.62617 0.00000 0.00000 + 31 8D+2 0.95181 0.00000 0.05134 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.05134 0.00000 + 33 3 H 1S 0.11133 -0.37581 -0.18751 0.00000 -0.58566 + 34 2S 0.33084 -0.60272 -0.21080 0.00000 -0.24387 + 35 3PX 0.00000 0.00000 0.00000 -0.11447 0.00000 + 36 3PY -0.02411 0.06643 0.14097 0.00000 -0.01097 + 37 3PZ 0.02073 -0.03746 0.41180 0.00000 0.07793 + 38 4 H 1S -0.05566 -0.37581 0.09375 -0.16239 -0.58566 + 39 2S -0.16542 -0.60272 0.10540 -0.18255 -0.24387 + 40 3PX -0.01996 0.05753 -0.11061 0.07711 -0.00950 + 41 3PY -0.05868 -0.03321 -0.05061 -0.11061 0.00548 + 42 3PZ -0.01036 -0.03746 -0.20590 0.35663 0.07793 + 43 5 H 1S -0.05566 -0.37581 0.09375 0.16239 -0.58566 + 44 2S -0.16542 -0.60272 0.10540 0.18255 -0.24387 + 45 3PX 0.01996 -0.05753 0.11061 0.07711 0.00950 + 46 3PY -0.05868 -0.03321 -0.05061 0.11061 0.00548 + 47 3PZ -0.01036 -0.03746 -0.20590 -0.35663 0.07793 + 36 37 38 39 40 + (A2)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 1.64071 1.84751 1.84751 1.93997 1.99703 + 1 1 C 1S 0.00000 0.00000 0.00000 0.06039 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.25408 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.56356 0.00000 + 4 4PX 0.00000 -0.08786 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.08786 0.00000 0.15404 + 6 4PZ 0.00000 0.00000 0.00000 -0.18838 0.00000 + 7 5PX 0.00000 1.28526 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.28526 0.00000 0.17831 + 9 5PZ 0.00000 0.00000 0.00000 -1.58492 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.81319 0.00000 + 11 6D+1 0.00000 -0.11565 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.11565 0.00000 0.79015 + 13 6D+2 0.00000 0.00000 -0.47590 0.00000 0.50314 + 14 6D-2 0.00000 -0.47590 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 -0.02474 0.00000 + 16 2S 0.00000 0.00000 0.00000 -0.25645 0.00000 + 17 3S 0.00000 0.00000 0.00000 -0.67704 0.00000 + 18 4S 0.00000 0.00000 0.00000 2.17187 0.00000 + 19 5PX 0.00000 -0.00314 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00314 0.00000 0.02659 + 21 5PZ 0.00000 0.00000 0.00000 0.11430 0.00000 + 22 6PX 0.00000 0.03419 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.03419 0.00000 -0.08470 + 24 6PZ 0.00000 0.00000 0.00000 -0.42775 0.00000 + 25 7PX 0.00000 -0.28982 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.28982 0.00000 -0.04037 + 27 7PZ 0.00000 0.00000 0.00000 -0.95792 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.69352 0.00000 + 29 8D+1 0.00000 0.21803 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.21803 0.00000 0.28773 + 31 8D+2 0.00000 0.00000 0.01832 0.00000 -0.06655 + 32 8D-2 0.00000 0.01832 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.00000 -0.71164 -0.07377 0.41569 + 34 2S 0.00000 0.00000 -0.29290 0.00143 -0.36730 + 35 3PX 0.60208 -0.49958 0.00000 0.00000 0.00000 + 36 3PY 0.00000 0.00000 -0.42599 -0.01505 0.06807 + 37 3PZ 0.00000 0.00000 -0.29078 0.40110 -0.60150 + 38 4 H 1S 0.00000 -0.61630 0.35582 -0.07377 -0.20784 + 39 2S 0.00000 -0.25366 0.14645 0.00143 0.18365 + 40 3PX -0.30104 -0.44439 -0.03186 -0.01303 -0.17593 + 41 3PY -0.52142 -0.03186 -0.48118 0.00752 -0.23665 + 42 3PZ 0.00000 -0.25183 0.14539 0.40110 0.30075 + 43 5 H 1S 0.00000 0.61630 0.35582 -0.07377 -0.20784 + 44 2S 0.00000 0.25366 0.14645 0.00143 0.18365 + 45 3PX -0.30104 -0.44439 0.03186 0.01303 0.17593 + 46 3PY 0.52142 0.03186 -0.48118 0.00752 -0.23665 + 47 3PZ 0.00000 0.25183 0.14539 0.40110 0.30075 + 41 42 43 44 45 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.99703 2.16349 2.40576 2.40576 2.72961 + 1 1 C 1S 0.00000 -0.00891 0.00000 0.00000 -0.03394 + 2 2S 0.00000 0.08576 0.00000 0.00000 1.39538 + 3 3S 0.00000 0.23234 0.00000 0.00000 1.28290 + 4 4PX 0.15404 0.00000 0.00000 0.16725 0.00000 + 5 4PY 0.00000 0.00000 0.16725 0.00000 0.00000 + 6 4PZ 0.00000 -0.16928 0.00000 0.00000 -0.64692 + 7 5PX 0.17831 0.00000 0.00000 0.47855 0.00000 + 8 5PY 0.00000 0.00000 0.47855 0.00000 0.00000 + 9 5PZ 0.00000 -0.42572 0.00000 0.00000 -0.49822 + 10 6D 0 0.00000 0.92028 0.00000 0.00000 -0.76387 + 11 6D+1 0.79015 0.00000 0.00000 -0.75524 0.00000 + 12 6D-1 0.00000 0.00000 -0.75524 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.90053 0.00000 0.00000 + 14 6D-2 0.50314 0.00000 0.00000 0.90053 0.00000 + 15 2 Cl 1S 0.00000 -0.00707 0.00000 0.00000 -0.00140 + 16 2S 0.00000 0.01548 0.00000 0.00000 -0.04736 + 17 3S 0.00000 -0.07278 0.00000 0.00000 -0.08021 + 18 4S 0.00000 0.08027 0.00000 0.00000 0.35004 + 19 5PX 0.02659 0.00000 0.00000 -0.01970 0.00000 + 20 5PY 0.00000 0.00000 -0.01970 0.00000 0.00000 + 21 5PZ 0.00000 -0.04036 0.00000 0.00000 0.02964 + 22 6PX -0.08470 0.00000 0.00000 0.06953 0.00000 + 23 6PY 0.00000 0.00000 0.06953 0.00000 0.00000 + 24 6PZ 0.00000 0.15038 0.00000 0.00000 -0.12496 + 25 7PX -0.04037 0.00000 0.00000 -0.05399 0.00000 + 26 7PY 0.00000 0.00000 -0.05399 0.00000 0.00000 + 27 7PZ 0.00000 0.02756 0.00000 0.00000 -0.14365 + 28 8D 0 0.00000 -0.27077 0.00000 0.00000 0.14801 + 29 8D+1 0.28773 0.00000 0.00000 -0.12572 0.00000 + 30 8D-1 0.00000 0.00000 -0.12572 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 -0.05584 0.00000 0.00000 + 32 8D-2 -0.06655 0.00000 0.00000 -0.05584 0.00000 + 33 3 H 1S 0.00000 0.07969 -0.00667 0.00000 -0.80801 + 34 2S 0.00000 -0.12620 -0.31878 0.00000 -0.36066 + 35 3PX -0.33822 0.00000 0.00000 -0.89423 0.00000 + 36 3PY 0.00000 0.28315 0.24694 0.00000 0.88707 + 37 3PZ 0.00000 0.59522 0.45269 0.00000 -0.32039 + 38 4 H 1S 0.36000 0.07969 0.00333 -0.00577 -0.80801 + 39 2S -0.31809 -0.12620 0.15939 -0.27607 -0.36066 + 40 3PX -0.03350 0.24522 -0.49414 -0.03835 0.76823 + 41 3PY -0.17593 -0.14158 -0.60894 -0.49414 -0.44354 + 42 3PZ -0.52092 0.59522 -0.22634 0.39204 -0.32039 + 43 5 H 1S -0.36000 0.07969 0.00333 0.00577 -0.80801 + 44 2S 0.31809 -0.12620 0.15939 0.27607 -0.36066 + 45 3PX -0.03350 -0.24522 0.49414 -0.03835 -0.76823 + 46 3PY 0.17593 -0.14158 -0.60894 0.49414 -0.44354 + 47 3PZ 0.52092 0.59522 -0.22634 -0.39204 -0.32039 + 46 47 + (E)--V (E)--V + Eigenvalues -- 2.75325 2.75325 + 1 1 C 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4PX 1.39422 0.00000 + 5 4PY 0.00000 -1.39422 + 6 4PZ 0.00000 0.00000 + 7 5PX 1.05514 0.00000 + 8 5PY 0.00000 -1.05514 + 9 5PZ 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 + 11 6D+1 -0.70849 0.00000 + 12 6D-1 0.00000 0.70849 + 13 6D+2 0.00000 1.21316 + 14 6D-2 -1.21316 0.00000 + 15 2 Cl 1S 0.00000 0.00000 + 16 2S 0.00000 0.00000 + 17 3S 0.00000 0.00000 + 18 4S 0.00000 0.00000 + 19 5PX 0.00094 0.00000 + 20 5PY 0.00000 -0.00094 + 21 5PZ 0.00000 0.00000 + 22 6PX -0.00918 0.00000 + 23 6PY 0.00000 0.00918 + 24 6PZ 0.00000 0.00000 + 25 7PX -0.07571 0.00000 + 26 7PY 0.00000 0.07571 + 27 7PZ 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 + 29 8D+1 0.00349 0.00000 + 30 8D-1 0.00000 -0.00349 + 31 8D+2 0.00000 -0.02807 + 32 8D-2 0.02807 0.00000 + 33 3 H 1S 0.00000 1.51619 + 34 2S 0.00000 0.72044 + 35 3PX 0.05818 0.00000 + 36 3PY 0.00000 -1.28191 + 37 3PZ 0.00000 0.44672 + 38 4 H 1S -1.31306 -0.75809 + 39 2S -0.62392 -0.36022 + 40 3PX 0.97598 0.52989 + 41 3PY -0.52989 -0.36411 + 42 3PZ -0.38687 -0.22336 + 43 5 H 1S 1.31306 -0.75809 + 44 2S 0.62392 -0.36022 + 45 3PX 0.97598 -0.52989 + 46 3PY 0.52989 -0.36411 + 47 3PZ 0.38687 -0.22336 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02973 + 2 2S -0.05345 0.14624 + 3 3S -0.05896 0.10274 0.07599 + 4 4PX 0.00000 0.00000 0.00000 0.19946 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19946 + 6 4PZ 0.00600 -0.01159 0.00643 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09098 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09098 + 9 5PZ 0.00188 -0.00498 0.00419 0.00000 0.00000 + 10 6D 0 -0.00152 0.00201 0.00284 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00453 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00453 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01060 + 14 6D-2 0.00000 0.00000 0.00000 -0.01060 0.00000 + 15 2 Cl 1S -0.00018 0.00005 -0.00366 0.00000 0.00000 + 16 2S 0.00074 -0.00077 0.01426 0.00000 0.00000 + 17 3S -0.00008 -0.00285 -0.01912 0.00000 0.00000 + 18 4S 0.00747 -0.01513 -0.03591 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00427 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00427 + 21 5PZ -0.01106 0.02303 0.02689 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.01161 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.01161 + 24 6PZ 0.02492 -0.05194 -0.06174 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02624 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02624 + 27 7PZ 0.01093 -0.02419 -0.03234 0.00000 0.00000 + 28 8D 0 -0.00625 0.01255 0.01149 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.01037 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01037 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00093 + 32 8D-2 0.00000 0.00000 0.00000 -0.00093 0.00000 + 33 3 H 1S -0.03643 0.07473 0.04843 0.00000 0.16540 + 34 2S -0.00213 0.00707 0.00250 0.00000 0.05592 + 35 3PX 0.00000 0.00000 0.00000 0.00591 0.00000 + 36 3PY 0.00506 -0.00978 -0.00646 0.00000 -0.00943 + 37 3PZ -0.00149 0.00278 0.00221 0.00000 0.00409 + 38 4 H 1S -0.03643 0.07473 0.04843 0.14324 -0.08270 + 39 2S -0.00213 0.00707 0.00250 0.04842 -0.02796 + 40 3PX 0.00438 -0.00847 -0.00559 -0.00560 0.00664 + 41 3PY -0.00253 0.00489 0.00323 0.00664 0.00207 + 42 3PZ -0.00149 0.00278 0.00221 0.00354 -0.00205 + 43 5 H 1S -0.03643 0.07473 0.04843 -0.14324 -0.08270 + 44 2S -0.00213 0.00707 0.00250 -0.04842 -0.02796 + 45 3PX -0.00438 0.00847 0.00559 -0.00560 -0.00664 + 46 3PY -0.00253 0.00489 0.00323 -0.00664 0.00207 + 47 3PZ -0.00149 0.00278 0.00221 -0.00354 -0.00205 + 6 7 8 9 10 + 6 4PZ 0.13572 + 7 5PX 0.00000 0.04151 + 8 5PY 0.00000 0.00000 0.04151 + 9 5PZ 0.06372 0.00000 0.00000 0.03031 + 10 6D 0 0.01621 0.00000 0.00000 0.00745 0.00209 + 11 6D+1 0.00000 -0.00202 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00202 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00483 0.00000 0.00000 + 14 6D-2 0.00000 -0.00483 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00459 0.00000 0.00000 -0.00009 0.00137 + 16 2S -0.01429 0.00000 0.00000 0.00222 -0.00478 + 17 3S 0.02920 0.00000 0.00000 0.00432 0.00770 + 18 4S -0.00624 0.00000 0.00000 -0.01437 0.00395 + 19 5PX 0.00000 0.00113 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00113 0.00000 0.00000 + 21 5PZ 0.07249 0.00000 0.00000 0.03525 0.00862 + 22 6PX 0.00000 -0.00414 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.00414 0.00000 0.00000 + 24 6PZ -0.17275 0.00000 0.00000 -0.08410 -0.02097 + 25 7PX 0.00000 -0.01106 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.01106 0.00000 0.00000 + 27 7PZ -0.10266 0.00000 0.00000 -0.05015 -0.01221 + 28 8D 0 0.02051 0.00000 0.00000 0.00982 0.00272 + 29 8D+1 0.00000 -0.00475 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.00475 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 -0.00042 0.00000 0.00000 + 32 8D-2 0.00000 -0.00042 0.00000 0.00000 0.00000 + 33 3 H 1S -0.04479 0.00000 0.07538 -0.02082 -0.00367 + 34 2S -0.01963 0.00000 0.02542 -0.00938 -0.00214 + 35 3PX 0.00000 0.00269 0.00000 0.00000 0.00000 + 36 3PY 0.00447 0.00000 -0.00431 0.00209 0.00030 + 37 3PZ 0.00203 0.00000 0.00187 0.00096 0.00031 + 38 4 H 1S -0.04479 0.06528 -0.03769 -0.02082 -0.00367 + 39 2S -0.01963 0.02202 -0.01271 -0.00938 -0.00214 + 40 3PX 0.00387 -0.00256 0.00303 0.00181 0.00026 + 41 3PY -0.00223 0.00303 0.00094 -0.00104 -0.00015 + 42 3PZ 0.00203 0.00162 -0.00093 0.00096 0.00031 + 43 5 H 1S -0.04479 -0.06528 -0.03769 -0.02082 -0.00367 + 44 2S -0.01963 -0.02202 -0.01271 -0.00938 -0.00214 + 45 3PX -0.00387 -0.00256 -0.00303 -0.00181 -0.00026 + 46 3PY -0.00223 -0.00303 0.00094 -0.00104 -0.00015 + 47 3PZ 0.00203 -0.00162 -0.00093 0.00096 0.00031 + 11 12 13 14 15 + 11 6D+1 0.00075 + 12 6D-1 0.00000 0.00075 + 13 6D+2 0.00000 0.00031 0.00057 + 14 6D-2 0.00031 0.00000 0.00000 0.00057 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08767 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31961 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03158 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.05061 + 19 5PX -0.00678 0.00000 0.00000 -0.00099 0.00000 + 20 5PY 0.00000 -0.00678 -0.00099 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 + 22 6PX 0.01668 0.00000 0.00000 0.00246 0.00000 + 23 6PY 0.00000 0.01668 0.00246 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00595 + 25 7PX 0.01349 0.00000 0.00000 0.00284 0.00000 + 26 7PY 0.00000 0.01349 0.00284 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00347 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00017 + 29 8D+1 -0.00011 0.00000 0.00000 0.00051 0.00000 + 30 8D-1 0.00000 -0.00011 0.00051 0.00000 0.00000 + 31 8D+2 0.00000 0.00005 0.00005 0.00000 0.00000 + 32 8D-2 0.00005 0.00000 0.00000 0.00005 0.00000 + 33 3 H 1S 0.00000 -0.00468 -0.00890 0.00000 -0.00112 + 34 2S 0.00000 -0.00247 -0.00311 0.00000 -0.00001 + 35 3PX -0.00015 0.00000 0.00000 -0.00032 0.00000 + 36 3PY 0.00000 0.00018 0.00050 0.00000 0.00006 + 37 3PZ 0.00000 -0.00010 -0.00022 0.00000 0.00009 + 38 4 H 1S -0.00406 0.00234 0.00445 -0.00770 -0.00112 + 39 2S -0.00214 0.00124 0.00155 -0.00269 -0.00001 + 40 3PX 0.00010 -0.00014 -0.00035 0.00029 0.00005 + 41 3PY -0.00014 -0.00007 -0.00011 -0.00035 -0.00003 + 42 3PZ -0.00009 0.00005 0.00011 -0.00019 0.00009 + 43 5 H 1S 0.00406 0.00234 0.00445 0.00770 -0.00112 + 44 2S 0.00214 0.00124 0.00155 0.00269 -0.00001 + 45 3PX 0.00010 0.00014 0.00035 0.00029 -0.00005 + 46 3PY 0.00014 -0.00007 -0.00011 0.00035 -0.00003 + 47 3PZ 0.00009 0.00005 0.00011 0.00019 0.00009 + 16 17 18 19 20 + 16 2S 1.16736 + 17 3S -0.11205 0.24479 + 18 4S -0.18882 0.28163 0.34090 + 19 5PX 0.00000 0.00000 0.00000 1.07020 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.07020 + 21 5PZ 0.00986 -0.01346 -0.03968 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.17099 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.17099 + 24 6PZ -0.02513 0.03190 0.09759 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.13362 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.13362 + 27 7PZ -0.01403 0.02423 0.06336 0.00000 0.00000 + 28 8D 0 -0.00033 0.00084 -0.00671 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00313 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00313 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00029 + 32 8D-2 0.00000 0.00000 0.00000 -0.00029 0.00000 + 33 3 H 1S 0.00307 -0.00918 -0.00484 0.00000 0.01326 + 34 2S -0.00024 0.00040 0.00583 0.00000 0.01369 + 35 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 + 36 3PY -0.00012 0.00046 0.00020 0.00000 0.00012 + 37 3PZ -0.00035 0.00039 -0.00045 0.00000 0.00008 + 38 4 H 1S 0.00307 -0.00918 -0.00484 0.01149 -0.00663 + 39 2S -0.00024 0.00040 0.00583 0.01185 -0.00684 + 40 3PX -0.00010 0.00040 0.00017 0.00017 0.00009 + 41 3PY 0.00006 -0.00023 -0.00010 0.00009 0.00028 + 42 3PZ -0.00035 0.00039 -0.00045 0.00007 -0.00004 + 43 5 H 1S 0.00307 -0.00918 -0.00484 -0.01149 -0.00663 + 44 2S -0.00024 0.00040 0.00583 -0.01185 -0.00684 + 45 3PX 0.00010 -0.00040 -0.00017 0.00017 -0.00009 + 46 3PY 0.00006 -0.00023 -0.00010 -0.00009 0.00028 + 47 3PZ -0.00035 0.00039 -0.00045 -0.00007 -0.00004 + 21 22 23 24 25 + 21 5PZ 1.04653 + 22 6PX 0.00000 0.41539 + 23 6PY 0.00000 0.00000 0.41539 + 24 6PZ -0.11197 0.00000 0.00000 0.27065 + 25 7PX 0.00000 0.32732 0.00000 0.00000 0.25939 + 26 7PY 0.00000 0.00000 0.32732 0.00000 0.00000 + 27 7PZ -0.06649 0.00000 0.00000 0.15924 0.00000 + 28 8D 0 0.01398 0.00000 0.00000 -0.03372 0.00000 + 29 8D+1 0.00000 -0.00819 0.00000 0.00000 -0.00555 + 30 8D-1 0.00000 0.00000 -0.00819 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00071 0.00000 0.00000 + 32 8D-2 0.00000 0.00071 0.00000 0.00000 0.00063 + 33 3 H 1S -0.00977 0.00000 -0.03305 0.02456 0.00000 + 34 2S -0.00999 0.00000 -0.03362 0.02385 0.00000 + 35 3PX 0.00000 -0.00073 0.00000 0.00000 -0.00108 + 36 3PY 0.00057 0.00000 -0.00025 -0.00151 0.00000 + 37 3PZ 0.00171 0.00000 -0.00042 -0.00396 0.00000 + 38 4 H 1S -0.00977 -0.02862 0.01653 0.02456 -0.03478 + 39 2S -0.00999 -0.02912 0.01681 0.02385 -0.02703 + 40 3PX 0.00049 -0.00037 -0.00021 -0.00130 0.00019 + 41 3PY -0.00028 -0.00021 -0.00061 0.00075 -0.00074 + 42 3PZ 0.00171 -0.00036 0.00021 -0.00396 -0.00059 + 43 5 H 1S -0.00977 0.02862 0.01653 0.02456 0.03478 + 44 2S -0.00999 0.02912 0.01681 0.02385 0.02703 + 45 3PX -0.00049 -0.00037 0.00021 0.00130 0.00019 + 46 3PY -0.00028 0.00021 -0.00061 0.00075 0.00074 + 47 3PZ 0.00171 0.00036 0.00021 -0.00396 0.00059 + 26 27 28 29 30 + 26 7PY 0.25939 + 27 7PZ 0.00000 0.09412 + 28 8D 0 0.00000 -0.01945 0.00456 + 29 8D+1 0.00000 0.00000 0.00000 0.00073 + 30 8D-1 -0.00555 0.00000 0.00000 0.00000 0.00073 + 31 8D+2 0.00063 0.00000 0.00000 0.00000 0.00003 + 32 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000 + 33 3 H 1S -0.04016 0.01788 0.00022 0.00000 -0.00810 + 34 2S -0.03121 0.01453 -0.00250 0.00000 -0.00226 + 35 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 36 3PY 0.00062 -0.00134 -0.00025 0.00000 0.00051 + 37 3PZ -0.00068 -0.00222 0.00060 0.00000 -0.00021 + 38 4 H 1S 0.02008 0.01788 0.00022 -0.00701 0.00405 + 39 2S 0.01561 0.01453 -0.00250 -0.00196 0.00113 + 40 3PX -0.00074 -0.00116 -0.00021 0.00031 -0.00035 + 41 3PY -0.00066 0.00067 0.00012 -0.00035 -0.00010 + 42 3PZ 0.00034 -0.00222 0.00060 -0.00018 0.00010 + 43 5 H 1S 0.02008 0.01788 0.00022 0.00701 0.00405 + 44 2S 0.01561 0.01453 -0.00250 0.00196 0.00113 + 45 3PX 0.00074 0.00116 0.00021 0.00031 0.00035 + 46 3PY -0.00066 0.00067 0.00012 0.00035 -0.00010 + 47 3PZ 0.00034 -0.00222 0.00060 0.00018 0.00010 + 31 32 33 34 35 + 31 8D+2 0.00001 + 32 8D-2 0.00000 0.00001 + 33 3 H 1S -0.00080 0.00000 0.18795 + 34 2S -0.00031 0.00000 0.05720 0.02103 + 35 3PX 0.00000 -0.00003 0.00000 0.00000 0.00018 + 36 3PY 0.00004 0.00000 -0.01385 -0.00359 0.00000 + 37 3PZ -0.00002 0.00000 0.00418 0.00097 0.00000 + 38 4 H 1S 0.00040 -0.00070 -0.01977 -0.01492 0.00426 + 39 2S 0.00015 -0.00027 -0.01492 -0.00582 0.00146 + 40 3PX -0.00003 0.00002 0.00024 0.00098 -0.00017 + 41 3PY -0.00001 -0.00003 0.00478 0.00112 0.00020 + 42 3PZ 0.00001 -0.00002 -0.00092 -0.00076 0.00011 + 43 5 H 1S 0.00040 0.00070 -0.01977 -0.01492 -0.00426 + 44 2S 0.00015 0.00027 -0.01492 -0.00582 -0.00146 + 45 3PX 0.00003 0.00002 -0.00024 -0.00098 -0.00017 + 46 3PY -0.00001 0.00003 0.00478 0.00112 -0.00020 + 47 3PZ 0.00001 0.00002 -0.00092 -0.00076 -0.00011 + 36 37 38 39 40 + 36 3PY 0.00121 + 37 3PZ -0.00032 0.00017 + 38 4 H 1S -0.00219 -0.00092 0.18795 + 39 2S 0.00029 -0.00076 0.05720 0.02103 + 40 3PX 0.00034 0.00003 -0.01200 -0.00311 0.00095 + 41 3PY -0.00048 0.00011 0.00693 0.00179 -0.00045 + 42 3PZ -0.00003 0.00005 0.00418 0.00097 -0.00028 + 43 5 H 1S -0.00219 -0.00092 -0.01977 -0.01492 -0.00402 + 44 2S 0.00029 -0.00076 -0.01492 -0.00582 -0.00048 + 45 3PX -0.00034 -0.00003 0.00402 0.00048 -0.00063 + 46 3PY -0.00048 0.00011 -0.00260 -0.00141 -0.00007 + 47 3PZ -0.00003 0.00005 -0.00092 -0.00076 -0.00008 + 41 42 43 44 45 + 41 3PY 0.00043 + 42 3PZ 0.00016 0.00017 + 43 5 H 1S -0.00260 -0.00092 0.18795 + 44 2S -0.00141 -0.00076 0.05720 0.02103 + 45 3PX 0.00007 0.00008 0.01200 0.00311 0.00095 + 46 3PY -0.00001 -0.00008 0.00693 0.00179 0.00045 + 47 3PZ -0.00008 0.00005 0.00418 0.00097 0.00028 + 46 47 + 46 3PY 0.00043 + 47 3PZ 0.00016 0.00017 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02973 + 2 2S -0.05345 0.14624 + 3 3S -0.05896 0.10274 0.07599 + 4 4PX 0.00000 0.00000 0.00000 0.19946 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19946 + 6 4PZ 0.00600 -0.01159 0.00643 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09098 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09098 + 9 5PZ 0.00188 -0.00498 0.00419 0.00000 0.00000 + 10 6D 0 -0.00152 0.00201 0.00284 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00453 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00453 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01060 + 14 6D-2 0.00000 0.00000 0.00000 -0.01060 0.00000 + 15 2 Cl 1S -0.00018 0.00005 -0.00366 0.00000 0.00000 + 16 2S 0.00074 -0.00077 0.01426 0.00000 0.00000 + 17 3S -0.00008 -0.00285 -0.01912 0.00000 0.00000 + 18 4S 0.00747 -0.01513 -0.03591 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00427 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00427 + 21 5PZ -0.01106 0.02303 0.02689 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.01161 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.01161 + 24 6PZ 0.02492 -0.05194 -0.06174 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02624 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02624 + 27 7PZ 0.01093 -0.02419 -0.03234 0.00000 0.00000 + 28 8D 0 -0.00625 0.01255 0.01149 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.01037 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01037 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00093 + 32 8D-2 0.00000 0.00000 0.00000 -0.00093 0.00000 + 33 3 H 1S -0.03643 0.07473 0.04843 0.00000 0.16540 + 34 2S -0.00213 0.00707 0.00250 0.00000 0.05592 + 35 3PX 0.00000 0.00000 0.00000 0.00591 0.00000 + 36 3PY 0.00506 -0.00978 -0.00646 0.00000 -0.00943 + 37 3PZ -0.00149 0.00278 0.00221 0.00000 0.00409 + 38 4 H 1S -0.03643 0.07473 0.04843 0.14324 -0.08270 + 39 2S -0.00213 0.00707 0.00250 0.04842 -0.02796 + 40 3PX 0.00438 -0.00847 -0.00559 -0.00560 0.00664 + 41 3PY -0.00253 0.00489 0.00323 0.00664 0.00207 + 42 3PZ -0.00149 0.00278 0.00221 0.00354 -0.00205 + 43 5 H 1S -0.03643 0.07473 0.04843 -0.14324 -0.08270 + 44 2S -0.00213 0.00707 0.00250 -0.04842 -0.02796 + 45 3PX -0.00438 0.00847 0.00559 -0.00560 -0.00664 + 46 3PY -0.00253 0.00489 0.00323 -0.00664 0.00207 + 47 3PZ -0.00149 0.00278 0.00221 -0.00354 -0.00205 + 6 7 8 9 10 + 6 4PZ 0.13572 + 7 5PX 0.00000 0.04151 + 8 5PY 0.00000 0.00000 0.04151 + 9 5PZ 0.06372 0.00000 0.00000 0.03031 + 10 6D 0 0.01621 0.00000 0.00000 0.00745 0.00209 + 11 6D+1 0.00000 -0.00202 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00202 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00483 0.00000 0.00000 + 14 6D-2 0.00000 -0.00483 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00459 0.00000 0.00000 -0.00009 0.00137 + 16 2S -0.01429 0.00000 0.00000 0.00222 -0.00478 + 17 3S 0.02920 0.00000 0.00000 0.00432 0.00770 + 18 4S -0.00624 0.00000 0.00000 -0.01437 0.00395 + 19 5PX 0.00000 0.00113 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00113 0.00000 0.00000 + 21 5PZ 0.07249 0.00000 0.00000 0.03525 0.00862 + 22 6PX 0.00000 -0.00414 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.00414 0.00000 0.00000 + 24 6PZ -0.17275 0.00000 0.00000 -0.08410 -0.02097 + 25 7PX 0.00000 -0.01106 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.01106 0.00000 0.00000 + 27 7PZ -0.10266 0.00000 0.00000 -0.05015 -0.01221 + 28 8D 0 0.02051 0.00000 0.00000 0.00982 0.00272 + 29 8D+1 0.00000 -0.00475 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.00475 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 -0.00042 0.00000 0.00000 + 32 8D-2 0.00000 -0.00042 0.00000 0.00000 0.00000 + 33 3 H 1S -0.04479 0.00000 0.07538 -0.02082 -0.00367 + 34 2S -0.01963 0.00000 0.02542 -0.00938 -0.00214 + 35 3PX 0.00000 0.00269 0.00000 0.00000 0.00000 + 36 3PY 0.00447 0.00000 -0.00431 0.00209 0.00030 + 37 3PZ 0.00203 0.00000 0.00187 0.00096 0.00031 + 38 4 H 1S -0.04479 0.06528 -0.03769 -0.02082 -0.00367 + 39 2S -0.01963 0.02202 -0.01271 -0.00938 -0.00214 + 40 3PX 0.00387 -0.00256 0.00303 0.00181 0.00026 + 41 3PY -0.00223 0.00303 0.00094 -0.00104 -0.00015 + 42 3PZ 0.00203 0.00162 -0.00093 0.00096 0.00031 + 43 5 H 1S -0.04479 -0.06528 -0.03769 -0.02082 -0.00367 + 44 2S -0.01963 -0.02202 -0.01271 -0.00938 -0.00214 + 45 3PX -0.00387 -0.00256 -0.00303 -0.00181 -0.00026 + 46 3PY -0.00223 -0.00303 0.00094 -0.00104 -0.00015 + 47 3PZ 0.00203 -0.00162 -0.00093 0.00096 0.00031 + 11 12 13 14 15 + 11 6D+1 0.00075 + 12 6D-1 0.00000 0.00075 + 13 6D+2 0.00000 0.00031 0.00057 + 14 6D-2 0.00031 0.00000 0.00000 0.00057 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08767 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31961 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03158 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.05061 + 19 5PX -0.00678 0.00000 0.00000 -0.00099 0.00000 + 20 5PY 0.00000 -0.00678 -0.00099 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 + 22 6PX 0.01668 0.00000 0.00000 0.00246 0.00000 + 23 6PY 0.00000 0.01668 0.00246 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00595 + 25 7PX 0.01349 0.00000 0.00000 0.00284 0.00000 + 26 7PY 0.00000 0.01349 0.00284 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00347 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00017 + 29 8D+1 -0.00011 0.00000 0.00000 0.00051 0.00000 + 30 8D-1 0.00000 -0.00011 0.00051 0.00000 0.00000 + 31 8D+2 0.00000 0.00005 0.00005 0.00000 0.00000 + 32 8D-2 0.00005 0.00000 0.00000 0.00005 0.00000 + 33 3 H 1S 0.00000 -0.00468 -0.00890 0.00000 -0.00112 + 34 2S 0.00000 -0.00247 -0.00311 0.00000 -0.00001 + 35 3PX -0.00015 0.00000 0.00000 -0.00032 0.00000 + 36 3PY 0.00000 0.00018 0.00050 0.00000 0.00006 + 37 3PZ 0.00000 -0.00010 -0.00022 0.00000 0.00009 + 38 4 H 1S -0.00406 0.00234 0.00445 -0.00770 -0.00112 + 39 2S -0.00214 0.00124 0.00155 -0.00269 -0.00001 + 40 3PX 0.00010 -0.00014 -0.00035 0.00029 0.00005 + 41 3PY -0.00014 -0.00007 -0.00011 -0.00035 -0.00003 + 42 3PZ -0.00009 0.00005 0.00011 -0.00019 0.00009 + 43 5 H 1S 0.00406 0.00234 0.00445 0.00770 -0.00112 + 44 2S 0.00214 0.00124 0.00155 0.00269 -0.00001 + 45 3PX 0.00010 0.00014 0.00035 0.00029 -0.00005 + 46 3PY 0.00014 -0.00007 -0.00011 0.00035 -0.00003 + 47 3PZ 0.00009 0.00005 0.00011 0.00019 0.00009 + 16 17 18 19 20 + 16 2S 1.16736 + 17 3S -0.11205 0.24479 + 18 4S -0.18882 0.28163 0.34090 + 19 5PX 0.00000 0.00000 0.00000 1.07020 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.07020 + 21 5PZ 0.00986 -0.01346 -0.03968 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.17099 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.17099 + 24 6PZ -0.02513 0.03190 0.09759 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.13362 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.13362 + 27 7PZ -0.01403 0.02423 0.06336 0.00000 0.00000 + 28 8D 0 -0.00033 0.00084 -0.00671 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00313 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00313 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00029 + 32 8D-2 0.00000 0.00000 0.00000 -0.00029 0.00000 + 33 3 H 1S 0.00307 -0.00918 -0.00484 0.00000 0.01326 + 34 2S -0.00024 0.00040 0.00583 0.00000 0.01369 + 35 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 + 36 3PY -0.00012 0.00046 0.00020 0.00000 0.00012 + 37 3PZ -0.00035 0.00039 -0.00045 0.00000 0.00008 + 38 4 H 1S 0.00307 -0.00918 -0.00484 0.01149 -0.00663 + 39 2S -0.00024 0.00040 0.00583 0.01185 -0.00684 + 40 3PX -0.00010 0.00040 0.00017 0.00017 0.00009 + 41 3PY 0.00006 -0.00023 -0.00010 0.00009 0.00028 + 42 3PZ -0.00035 0.00039 -0.00045 0.00007 -0.00004 + 43 5 H 1S 0.00307 -0.00918 -0.00484 -0.01149 -0.00663 + 44 2S -0.00024 0.00040 0.00583 -0.01185 -0.00684 + 45 3PX 0.00010 -0.00040 -0.00017 0.00017 -0.00009 + 46 3PY 0.00006 -0.00023 -0.00010 -0.00009 0.00028 + 47 3PZ -0.00035 0.00039 -0.00045 -0.00007 -0.00004 + 21 22 23 24 25 + 21 5PZ 1.04653 + 22 6PX 0.00000 0.41539 + 23 6PY 0.00000 0.00000 0.41539 + 24 6PZ -0.11197 0.00000 0.00000 0.27065 + 25 7PX 0.00000 0.32732 0.00000 0.00000 0.25939 + 26 7PY 0.00000 0.00000 0.32732 0.00000 0.00000 + 27 7PZ -0.06649 0.00000 0.00000 0.15924 0.00000 + 28 8D 0 0.01398 0.00000 0.00000 -0.03372 0.00000 + 29 8D+1 0.00000 -0.00819 0.00000 0.00000 -0.00555 + 30 8D-1 0.00000 0.00000 -0.00819 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00071 0.00000 0.00000 + 32 8D-2 0.00000 0.00071 0.00000 0.00000 0.00063 + 33 3 H 1S -0.00977 0.00000 -0.03305 0.02456 0.00000 + 34 2S -0.00999 0.00000 -0.03362 0.02385 0.00000 + 35 3PX 0.00000 -0.00073 0.00000 0.00000 -0.00108 + 36 3PY 0.00057 0.00000 -0.00025 -0.00151 0.00000 + 37 3PZ 0.00171 0.00000 -0.00042 -0.00396 0.00000 + 38 4 H 1S -0.00977 -0.02862 0.01653 0.02456 -0.03478 + 39 2S -0.00999 -0.02912 0.01681 0.02385 -0.02703 + 40 3PX 0.00049 -0.00037 -0.00021 -0.00130 0.00019 + 41 3PY -0.00028 -0.00021 -0.00061 0.00075 -0.00074 + 42 3PZ 0.00171 -0.00036 0.00021 -0.00396 -0.00059 + 43 5 H 1S -0.00977 0.02862 0.01653 0.02456 0.03478 + 44 2S -0.00999 0.02912 0.01681 0.02385 0.02703 + 45 3PX -0.00049 -0.00037 0.00021 0.00130 0.00019 + 46 3PY -0.00028 0.00021 -0.00061 0.00075 0.00074 + 47 3PZ 0.00171 0.00036 0.00021 -0.00396 0.00059 + 26 27 28 29 30 + 26 7PY 0.25939 + 27 7PZ 0.00000 0.09412 + 28 8D 0 0.00000 -0.01945 0.00456 + 29 8D+1 0.00000 0.00000 0.00000 0.00073 + 30 8D-1 -0.00555 0.00000 0.00000 0.00000 0.00073 + 31 8D+2 0.00063 0.00000 0.00000 0.00000 0.00003 + 32 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000 + 33 3 H 1S -0.04016 0.01788 0.00022 0.00000 -0.00810 + 34 2S -0.03121 0.01453 -0.00250 0.00000 -0.00226 + 35 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 36 3PY 0.00062 -0.00134 -0.00025 0.00000 0.00051 + 37 3PZ -0.00068 -0.00222 0.00060 0.00000 -0.00021 + 38 4 H 1S 0.02008 0.01788 0.00022 -0.00701 0.00405 + 39 2S 0.01561 0.01453 -0.00250 -0.00196 0.00113 + 40 3PX -0.00074 -0.00116 -0.00021 0.00031 -0.00035 + 41 3PY -0.00066 0.00067 0.00012 -0.00035 -0.00010 + 42 3PZ 0.00034 -0.00222 0.00060 -0.00018 0.00010 + 43 5 H 1S 0.02008 0.01788 0.00022 0.00701 0.00405 + 44 2S 0.01561 0.01453 -0.00250 0.00196 0.00113 + 45 3PX 0.00074 0.00116 0.00021 0.00031 0.00035 + 46 3PY -0.00066 0.00067 0.00012 0.00035 -0.00010 + 47 3PZ 0.00034 -0.00222 0.00060 0.00018 0.00010 + 31 32 33 34 35 + 31 8D+2 0.00001 + 32 8D-2 0.00000 0.00001 + 33 3 H 1S -0.00080 0.00000 0.18795 + 34 2S -0.00031 0.00000 0.05720 0.02103 + 35 3PX 0.00000 -0.00003 0.00000 0.00000 0.00018 + 36 3PY 0.00004 0.00000 -0.01385 -0.00359 0.00000 + 37 3PZ -0.00002 0.00000 0.00418 0.00097 0.00000 + 38 4 H 1S 0.00040 -0.00070 -0.01977 -0.01492 0.00426 + 39 2S 0.00015 -0.00027 -0.01492 -0.00582 0.00146 + 40 3PX -0.00003 0.00002 0.00024 0.00098 -0.00017 + 41 3PY -0.00001 -0.00003 0.00478 0.00112 0.00020 + 42 3PZ 0.00001 -0.00002 -0.00092 -0.00076 0.00011 + 43 5 H 1S 0.00040 0.00070 -0.01977 -0.01492 -0.00426 + 44 2S 0.00015 0.00027 -0.01492 -0.00582 -0.00146 + 45 3PX 0.00003 0.00002 -0.00024 -0.00098 -0.00017 + 46 3PY -0.00001 0.00003 0.00478 0.00112 -0.00020 + 47 3PZ 0.00001 0.00002 -0.00092 -0.00076 -0.00011 + 36 37 38 39 40 + 36 3PY 0.00121 + 37 3PZ -0.00032 0.00017 + 38 4 H 1S -0.00219 -0.00092 0.18795 + 39 2S 0.00029 -0.00076 0.05720 0.02103 + 40 3PX 0.00034 0.00003 -0.01200 -0.00311 0.00095 + 41 3PY -0.00048 0.00011 0.00693 0.00179 -0.00045 + 42 3PZ -0.00003 0.00005 0.00418 0.00097 -0.00028 + 43 5 H 1S -0.00219 -0.00092 -0.01977 -0.01492 -0.00402 + 44 2S 0.00029 -0.00076 -0.01492 -0.00582 -0.00048 + 45 3PX -0.00034 -0.00003 0.00402 0.00048 -0.00063 + 46 3PY -0.00048 0.00011 -0.00260 -0.00141 -0.00007 + 47 3PZ -0.00003 0.00005 -0.00092 -0.00076 -0.00008 + 41 42 43 44 45 + 41 3PY 0.00043 + 42 3PZ 0.00016 0.00017 + 43 5 H 1S -0.00260 -0.00092 0.18795 + 44 2S -0.00141 -0.00076 0.05720 0.02103 + 45 3PX 0.00007 0.00008 0.01200 0.00311 0.00095 + 46 3PY -0.00001 -0.00008 0.00693 0.00179 0.00045 + 47 3PZ -0.00008 0.00005 0.00418 0.00097 0.00028 + 46 47 + 46 3PY 0.00043 + 47 3PZ 0.00016 0.00017 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05946 + 2 2S -0.02204 0.29247 + 3 3S -0.02118 0.16448 0.15199 + 4 4PX 0.00000 0.00000 0.00000 0.39891 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39891 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09658 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09658 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 + 16 2S 0.00000 -0.00001 0.00133 0.00000 0.00000 + 17 3S 0.00000 -0.00035 -0.00772 0.00000 0.00000 + 18 4S 0.00036 -0.00521 -0.02594 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 5PZ 0.00000 -0.00023 -0.00113 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00074 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00074 + 24 6PZ -0.00032 0.01180 0.02447 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00670 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00670 + 27 7PZ -0.00172 0.01967 0.03468 0.00000 0.00000 + 28 8D 0 -0.00015 0.00369 0.00278 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00154 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00154 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00384 0.05075 0.04453 0.00000 0.12398 + 34 2S -0.00038 0.00670 0.00368 0.00000 0.02221 + 35 3PX 0.00000 0.00000 0.00000 0.00263 0.00000 + 36 3PY -0.00096 0.00750 0.00300 0.00000 0.00659 + 37 3PZ -0.00009 0.00071 0.00034 0.00000 0.00155 + 38 4 H 1S -0.00384 0.05075 0.04453 0.09298 0.03099 + 39 2S -0.00038 0.00670 0.00368 0.01666 0.00555 + 40 3PX -0.00072 0.00563 0.00225 0.00231 0.00329 + 41 3PY -0.00024 0.00188 0.00075 0.00329 0.00033 + 42 3PZ -0.00009 0.00071 0.00034 0.00116 0.00039 + 43 5 H 1S -0.00384 0.05075 0.04453 0.09298 0.03099 + 44 2S -0.00038 0.00670 0.00368 0.01666 0.00555 + 45 3PX -0.00072 0.00563 0.00225 0.00231 0.00329 + 46 3PY -0.00024 0.00188 0.00075 0.00329 0.00033 + 47 3PZ -0.00009 0.00071 0.00034 0.00116 0.00039 + 6 7 8 9 10 + 6 4PZ 0.27144 + 7 5PX 0.00000 0.08301 + 8 5PY 0.00000 0.00000 0.08301 + 9 5PZ 0.06764 0.00000 0.00000 0.06062 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00418 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00001 + 16 2S -0.00025 0.00000 0.00000 0.00055 -0.00026 + 17 3S 0.00594 0.00000 0.00000 0.00361 0.00269 + 18 4S -0.00216 0.00000 0.00000 -0.01579 0.00124 + 19 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 21 5PZ -0.00165 0.00000 0.00000 -0.00259 -0.00054 + 22 6PX 0.00000 -0.00123 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.00123 0.00000 0.00000 + 24 6PZ 0.05974 0.00000 0.00000 0.04396 0.01054 + 25 7PX 0.00000 -0.00894 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.00894 0.00000 0.00000 + 27 7PZ 0.05082 0.00000 0.00000 0.03283 0.00219 + 28 8D 0 0.00847 0.00000 0.00000 0.00137 0.00134 + 29 8D+1 0.00000 0.00144 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00144 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.01111 0.00000 0.08071 0.00738 0.00105 + 34 2S 0.00258 0.00000 0.02567 0.00314 0.00012 + 35 3PX 0.00000 0.00157 0.00000 0.00000 0.00000 + 36 3PY 0.00169 0.00000 -0.00011 0.00039 -0.00001 + 37 3PZ 0.00065 0.00000 0.00035 0.00050 -0.00015 + 38 4 H 1S 0.01111 0.06053 0.02018 0.00738 0.00105 + 39 2S 0.00258 0.01925 0.00642 0.00314 0.00012 + 40 3PX 0.00127 -0.00042 0.00073 0.00029 -0.00001 + 41 3PY 0.00042 0.00073 0.00042 0.00010 0.00000 + 42 3PZ 0.00065 0.00026 0.00009 0.00050 -0.00015 + 43 5 H 1S 0.01111 0.06053 0.02018 0.00738 0.00105 + 44 2S 0.00258 0.01925 0.00642 0.00314 0.00012 + 45 3PX 0.00127 -0.00042 0.00073 0.00029 -0.00001 + 46 3PY 0.00042 0.00073 0.00042 0.00010 0.00000 + 47 3PZ 0.00065 0.00026 0.00009 0.00050 -0.00015 + 11 12 13 14 15 + 11 6D+1 0.00151 + 12 6D-1 0.00000 0.00151 + 13 6D+2 0.00000 0.00000 0.00114 + 14 6D-2 0.00000 0.00000 0.00000 0.00114 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17535 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.17658 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00332 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00469 + 19 5PX -0.00009 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00331 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00331 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00469 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00469 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.00196 0.00562 0.00000 0.00000 + 34 2S 0.00000 0.00020 0.00038 0.00000 0.00000 + 35 3PX 0.00004 0.00000 0.00000 -0.00027 0.00000 + 36 3PY 0.00000 0.00007 0.00008 0.00000 0.00000 + 37 3PZ 0.00000 -0.00006 0.00007 0.00000 0.00000 + 38 4 H 1S 0.00147 0.00049 0.00140 0.00421 0.00000 + 39 2S 0.00015 0.00005 0.00010 0.00029 0.00000 + 40 3PX 0.00002 0.00004 -0.00011 0.00010 0.00000 + 41 3PY 0.00004 0.00001 -0.00008 -0.00011 0.00000 + 42 3PZ -0.00005 -0.00002 0.00002 0.00006 0.00000 + 43 5 H 1S 0.00147 0.00049 0.00140 0.00421 0.00000 + 44 2S 0.00015 0.00005 0.00010 0.00029 0.00000 + 45 3PX 0.00002 0.00004 -0.00011 0.00010 0.00000 + 46 3PY 0.00004 0.00001 -0.00008 -0.00011 0.00000 + 47 3PZ -0.00005 -0.00002 0.00002 0.00006 0.00000 + 16 17 18 19 20 + 16 2S 2.33471 + 17 3S -0.03709 0.48958 + 18 4S -0.11616 0.47515 0.68179 + 19 5PX 0.00000 0.00000 0.00000 2.14041 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.14041 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.11634 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.11634 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02393 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02393 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000 + 34 2S -0.00001 0.00008 0.00247 0.00000 0.00012 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 37 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 + 38 4 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000 + 39 2S -0.00001 0.00008 0.00247 0.00009 0.00003 + 40 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000 + 44 2S -0.00001 0.00008 0.00247 0.00009 0.00003 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.09307 + 22 6PX 0.00000 0.83078 + 23 6PY 0.00000 0.00000 0.83078 + 24 6PZ -0.07618 0.00000 0.00000 0.54131 + 25 7PX 0.00000 0.40547 0.00000 0.00000 0.51879 + 26 7PY 0.00000 0.00000 0.40547 0.00000 0.00000 + 27 7PZ -0.01191 0.00000 0.00000 0.19726 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00001 0.00000 -0.00047 -0.00072 0.00000 + 34 2S 0.00017 0.00000 -0.00305 -0.00448 0.00000 + 35 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 36 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 37 3PZ 0.00000 0.00000 -0.00001 0.00012 0.00000 + 38 4 H 1S 0.00001 -0.00035 -0.00012 -0.00072 -0.00468 + 39 2S 0.00017 -0.00229 -0.00076 -0.00448 -0.00765 + 40 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 41 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 + 42 3PZ 0.00000 -0.00001 0.00000 0.00012 -0.00008 + 43 5 H 1S 0.00001 -0.00035 -0.00012 -0.00072 -0.00468 + 44 2S 0.00017 -0.00229 -0.00076 -0.00448 -0.00765 + 45 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 46 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 + 47 3PZ 0.00000 -0.00001 0.00000 0.00012 -0.00008 + 26 27 28 29 30 + 26 7PY 0.51879 + 27 7PZ 0.00000 0.18824 + 28 8D 0 0.00000 0.00000 0.00913 + 29 8D+1 0.00000 0.00000 0.00000 0.00145 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00624 -0.00576 0.00001 0.00000 0.00026 + 34 2S -0.01020 -0.00983 -0.00024 0.00000 0.00021 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 3PY 0.00000 -0.00020 0.00001 0.00000 0.00001 + 37 3PZ -0.00010 0.00053 0.00002 0.00000 0.00001 + 38 4 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007 + 39 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005 + 40 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000 + 41 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 + 42 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000 + 43 5 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007 + 44 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005 + 45 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000 + 46 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 + 47 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000 + 31 32 33 34 35 + 31 8D+2 0.00001 + 32 8D-2 0.00000 0.00001 + 33 3 H 1S 0.00001 0.00000 0.37591 + 34 2S 0.00001 0.00000 0.07835 0.04206 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 36 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032 + 39 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022 + 40 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001 + 41 3PY 0.00000 0.00000 0.00062 0.00029 0.00002 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032 + 44 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022 + 45 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001 + 46 3PY 0.00000 0.00000 0.00062 0.00029 0.00002 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 3PY 0.00241 + 37 3PZ 0.00000 0.00035 + 38 4 H 1S 0.00028 0.00000 0.37591 + 39 2S -0.00007 0.00000 0.07835 0.04206 + 40 3PX 0.00004 0.00000 0.00000 0.00000 0.00190 + 41 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00028 0.00000 -0.00222 -0.00668 0.00060 + 44 2S -0.00007 0.00000 -0.00668 -0.00579 0.00014 + 45 3PX 0.00004 0.00000 0.00060 0.00014 0.00014 + 46 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 3PY 0.00087 + 42 3PZ 0.00000 0.00035 + 43 5 H 1S 0.00000 0.00000 0.37591 + 44 2S 0.00000 0.00000 0.07835 0.04206 + 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00190 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 + 46 3PY 0.00087 + 47 3PZ 0.00000 0.00035 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99930 0.99930 0.00000 + 2 2S 0.66124 0.33062 0.33062 0.00000 + 3 3S 0.47835 0.23917 0.23917 0.00000 + 4 4PX 0.72505 0.36253 0.36253 0.00000 + 5 4PY 0.72505 0.36253 0.36253 0.00000 + 6 4PZ 0.50808 0.25404 0.25404 0.00000 + 7 5PX 0.33319 0.16660 0.16660 0.00000 + 8 5PY 0.33319 0.16660 0.16660 0.00000 + 9 5PZ 0.22641 0.11320 0.11320 0.00000 + 10 6D 0 0.02441 0.01220 0.01220 0.00000 + 11 6D+1 0.01278 0.00639 0.00639 0.00000 + 12 6D-1 0.01278 0.00639 0.00639 0.00000 + 13 6D+2 0.00998 0.00499 0.00499 0.00000 + 14 6D-2 0.00998 0.00499 0.00499 0.00000 + 15 2 Cl 1S 2.00010 1.00005 1.00005 0.00000 + 16 2S 2.00622 1.00311 1.00311 0.00000 + 17 3S 0.92835 0.46417 0.46417 0.00000 + 18 4S 1.00377 0.50189 0.50189 0.00000 + 19 5PX 2.00027 1.00014 1.00014 0.00000 + 20 5PY 2.00027 1.00014 1.00014 0.00000 + 21 5PZ 1.99938 0.99969 0.99969 0.00000 + 22 6PX 1.11597 0.55798 0.55798 0.00000 + 23 6PY 1.11597 0.55798 0.55798 0.00000 + 24 6PZ 0.79727 0.39864 0.39864 0.00000 + 25 7PX 0.86446 0.43223 0.43223 0.00000 + 26 7PY 0.86446 0.43223 0.43223 0.00000 + 27 7PZ 0.46631 0.23316 0.23316 0.00000 + 28 8D 0 0.02602 0.01301 0.01301 0.00000 + 29 8D+1 0.00520 0.00260 0.00260 0.00000 + 30 8D-1 0.00520 0.00260 0.00260 0.00000 + 31 8D+2 0.00003 0.00002 0.00002 0.00000 + 32 8D-2 0.00003 0.00002 0.00002 0.00000 + 33 3 H 1S 0.74737 0.37369 0.37369 0.00000 + 34 2S 0.13530 0.06765 0.06765 0.00000 + 35 3PX 0.00537 0.00269 0.00269 0.00000 + 36 3PY 0.02108 0.01054 0.01054 0.00000 + 37 3PZ 0.00476 0.00238 0.00238 0.00000 + 38 4 H 1S 0.74737 0.37369 0.37369 0.00000 + 39 2S 0.13530 0.06765 0.06765 0.00000 + 40 3PX 0.01715 0.00858 0.00858 0.00000 + 41 3PY 0.00930 0.00465 0.00465 0.00000 + 42 3PZ 0.00476 0.00238 0.00238 0.00000 + 43 5 H 1S 0.74737 0.37369 0.37369 0.00000 + 44 2S 0.13530 0.06765 0.06765 0.00000 + 45 3PX 0.01715 0.00858 0.00858 0.00000 + 46 3PY 0.00930 0.00465 0.00465 0.00000 + 47 3PZ 0.00476 0.00238 0.00238 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.573452 0.244774 0.413614 0.413614 0.413614 + 2 Cl 0.244774 17.068611 -0.038032 -0.038032 -0.038032 + 3 H 0.413614 -0.038032 0.577779 -0.019740 -0.019740 + 4 H 0.413614 -0.038032 -0.019740 0.577779 -0.019740 + 5 H 0.413614 -0.038032 -0.019740 -0.019740 0.577779 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.059067 0.000000 + 2 Cl -0.199289 0.000000 + 3 H 0.086119 0.000000 + 4 H 0.086119 0.000000 + 5 H 0.086119 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.199289 0.000000 + 2 Cl -0.199289 0.000000 + Electronic spatial extent (au): = 132.1189 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2268 Tot= 2.2268 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.8466 YY= -19.8466 ZZ= -18.0676 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5930 YY= -0.5930 ZZ= 1.1860 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.7727 ZZZ= 1.4339 XYY= 0.0000 + XXY= -0.7727 XXZ= -0.9259 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9259 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -27.2315 YYYY= -27.2315 ZZZZ= -115.8664 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1984 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.0772 XXZZ= -23.8839 YYZZ= -23.8839 + XXYZ= 1.1984 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.099276396429D+01 E-N=-1.288592552159D+03 KE= 4.990844462170D+02 + Symmetry A' KE= 4.513230216053D+02 + Symmetry A" KE= 4.776142461174D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -104.816526 137.133333 + 2 (A1)--O -11.299483 16.030336 + 3 (A1)--O -10.543047 21.786531 + 4 (A1)--O -8.010613 20.627077 + 5 (E)--O -8.007224 20.649064 + 6 (E)--O -8.007224 20.649064 + 7 (A1)--O -1.122214 2.408382 + 8 (A1)--O -0.915037 1.858517 + 9 (E)--O -0.615896 1.050512 + 10 (E)--O -0.615896 1.050512 + 11 (A1)--O -0.538672 1.936623 + 12 (E)--O -0.432338 2.181137 + 13 (E)--O -0.432338 2.181137 + 14 (A1)--V 0.167193 1.016417 + 15 (A1)--V 0.222359 1.415459 + 16 (E)--V 0.242894 0.584374 + 17 (E)--V 0.242894 0.584374 + 18 (E)--V 0.583365 1.288969 + 19 (E)--V 0.583365 1.288969 + 20 (A1)--V 0.594160 1.540269 + 21 (A1)--V 0.725469 3.070975 + 22 (E)--V 0.783927 3.060792 + 23 (E)--V 0.783927 3.060792 + 24 (E)--V 0.847288 2.104942 + 25 (E)--V 0.847288 2.104942 + 26 (A1)--V 0.856304 2.557705 + 27 (E)--V 0.934018 1.892215 + 28 (E)--V 0.934018 1.892215 + 29 (A1)--V 0.978063 2.927372 + 30 (E)--V 1.007517 2.083741 + 31 (E)--V 1.007517 2.083741 + 32 (A1)--V 1.242050 2.504960 + 33 (E)--V 1.344296 2.072845 + 34 (E)--V 1.344296 2.072845 + 35 (A1)--V 1.494072 3.016917 + 36 (A2)--V 1.640714 2.030918 + 37 (E)--V 1.847515 2.382467 + 38 (E)--V 1.847515 2.382467 + 39 (A1)--V 1.939975 3.000643 + 40 (E)--V 1.997031 2.615928 + 41 (E)--V 1.997031 2.615928 + 42 (A1)--V 2.163495 2.720927 + 43 (E)--V 2.405764 2.925640 + 44 (E)--V 2.405764 2.925640 + 45 (A1)--V 2.729610 4.140749 + 46 (E)--V 2.753254 4.439118 + 47 (E)--V 2.753254 4.439118 + Total kinetic energy from orbitals= 4.990844462170D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3Cl1\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H + ,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1, + 1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1 + \HF=-499.1177962\MP2=-499.4029151\MP3=-499.4298069\PUHF=-499.1177962\P + MP2-0=-499.4029151\MP4SDQ=-499.4326352\CCSD=-499.4329161\CCSD(T)=-499. + 4400543\RMSD=4.628e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ + + + LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. + Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. + File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:59 2019. diff --git a/Ref/Molecules/g09/CH3SH.out b/Ref/Molecules/g09/CH3SH.out new file mode 100644 index 0000000..d38e391 --- /dev/null +++ b/Ref/Molecules/g09/CH3SH.out @@ -0,0 +1,2475 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3SH.inp + Output=CH3SH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39851.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39852. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:59 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + There are 38 symmetry adapted cartesian basis functions of A' symmetry. + There are 16 symmetry adapted cartesian basis functions of A" symmetry. + There are 36 symmetry adapted basis functions of A' symmetry. + There are 16 symmetry adapted basis functions of A" symmetry. + 52 basis functions, 132 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16 + NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16 + Leave Link 302 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.479890162877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1877412. + IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585 + LenX= 32546585 LenY= 32543228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.628312923654 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.200D+00 0.800D+00 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F + DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03 + ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 + Coeff-Com: -0.241D-01 0.124D+00 0.900D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.120D+00 0.904D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F + DIIS: error= 6.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04 + ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 + Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff-Com: 0.108D+01 + Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff: 0.108D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff-Com: -0.178D+00 0.124D+01 + Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff: -0.178D+00 0.124D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff-Com: -0.156D-01-0.275D+00 0.127D+01 + Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff: -0.156D-01-0.275D+00 0.127D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.66D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08 + ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07 + + SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:48:01 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Range of M.O.s used for correlation: 7 52 + NBasis= 52 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.7145214981D-15 + Leave Link 801 at Mon Mar 25 23:48:01 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 417634 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3225500 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 417634 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3048023 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + alpha-beta T2 = 0.8443774832D-01 E2= -0.2224565155D+00 + beta-beta T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + ANorm= 0.1053510067D+01 + E2 = -0.2860201936D+00 EUMP2 = -0.43801155462312D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43801155462D+03 + Leave Link 804 at Mon Mar 25 23:48:02 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1801064. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.36916326D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9808426D-02 conv= 1.00D-05. + RLE energy= -0.2802724595 + E3= -0.31050719D-01 EROMP3= -0.43804260534D+03 + E4(SDQ)= -0.36977518D-02 ROMP4(SDQ)= -0.43804630309D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28015459 E(Corr)= -438.00568902 + NORM(A)= 0.10512090D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4704080D-01 conv= 1.00D-05. + RLE energy= -0.2859971183 + DE(Corr)= -0.31066281 E(CORR)= -438.03619724 Delta=-3.05D-02 + NORM(A)= 0.10532854D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8555279D-01 conv= 1.00D-05. + RLE energy= -0.3060553735 + DE(Corr)= -0.31208948 E(CORR)= -438.03762391 Delta=-1.43D-03 + NORM(A)= 0.10619098D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7369407D-01 conv= 1.00D-05. + RLE energy= -0.3208262754 + DE(Corr)= -0.31710189 E(CORR)= -438.04263632 Delta=-5.01D-03 + NORM(A)= 0.10696815D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8041968D-03 conv= 1.00D-05. + RLE energy= -0.3212050962 + DE(Corr)= -0.32108717 E(CORR)= -438.04662160 Delta=-3.99D-03 + NORM(A)= 0.10699495D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1648076D-03 conv= 1.00D-05. + RLE energy= -0.3211899946 + DE(Corr)= -0.32118988 E(CORR)= -438.04672431 Delta=-1.03D-04 + NORM(A)= 0.10699532D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6471746D-04 conv= 1.00D-05. + RLE energy= -0.3211906720 + DE(Corr)= -0.32118996 E(CORR)= -438.04672439 Delta=-8.26D-08 + NORM(A)= 0.10699551D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6415871D-04 conv= 1.00D-05. + RLE energy= -0.3211905325 + DE(Corr)= -0.32119089 E(CORR)= -438.04672532 Delta=-9.30D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3016071D-05 conv= 1.00D-05. + RLE energy= -0.3211901760 + DE(Corr)= -0.32119024 E(CORR)= -438.04672467 Delta= 6.50D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0498506D-05 conv= 1.00D-05. + RLE energy= -0.3211903353 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta=-9.00D-08 + NORM(A)= 0.10699549D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9287768D-06 conv= 1.00D-05. + RLE energy= -0.3211903455 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta= 8.92D-10 + NORM(A)= 0.10699550D+01 + CI/CC converged in 11 iterations to DelEn= 8.92D-10 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 + Largest amplitude= 3.81D-02 + Time for triples= 12.47 seconds. + T4(CCSD)= -0.83989251D-02 + T5(CCSD)= 0.17251635D-03 + CCSD(T)= -0.43805495117D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 17.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386 + Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064 + Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996 + Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250 + Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668 + Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133 + Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798 + Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124 + Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + 1 1 C 1S 0.00000 0.99735 -0.00009 0.00007 -0.00011 + 2 2S -0.00002 0.01830 -0.00021 -0.00024 0.00014 + 3 3S 0.00017 -0.00882 0.00253 0.00082 -0.00013 + 4 4PX 0.00000 -0.00007 0.00002 0.00003 0.00005 + 5 4PY 0.00001 -0.00013 0.00011 0.00005 -0.00018 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00006 0.00008 -0.00010 -0.00026 + 8 5PY -0.00012 0.00070 -0.00215 -0.00033 -0.00008 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00002 0.00022 0.00033 -0.00003 -0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00002 0.00038 0.00044 -0.00007 -0.00007 + 14 6D-2 -0.00001 0.00003 -0.00009 0.00001 0.00008 + 15 2 S 1S 1.00126 -0.00001 -0.27496 0.00022 0.00208 + 16 2S -0.00443 -0.00007 1.03572 -0.00072 -0.00766 + 17 3S 0.00083 -0.00017 0.03593 0.00038 0.00143 + 18 4S -0.00068 0.00180 -0.01566 -0.00084 -0.00087 + 19 5PX 0.00005 -0.00001 0.00509 0.72721 0.68088 + 20 5PY 0.00004 -0.00004 0.00451 -0.68065 0.72739 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00003 0.00002 0.00172 0.00868 0.00736 + 23 6PY 0.00000 0.00031 0.00112 -0.00823 0.00805 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00006 0.00005 -0.00196 -0.00078 -0.00052 + 26 7PY -0.00014 0.00100 -0.00272 0.00029 -0.00047 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 -0.00002 -0.00015 0.00003 -0.00025 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00004 0.00005 0.00055 0.00075 -0.00009 + 32 8D-2 -0.00001 -0.00001 -0.00019 -0.00002 0.00042 + 33 3 H 1S -0.00003 -0.00018 -0.00041 0.00021 0.00035 + 34 2S 0.00011 0.00010 0.00269 0.00028 0.00028 + 35 3PX 0.00006 0.00003 0.00097 -0.00004 -0.00021 + 36 3PY 0.00000 0.00007 0.00002 -0.00002 -0.00005 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00002 0.00008 -0.00030 -0.00009 0.00000 + 39 2S 0.00002 0.00127 0.00049 -0.00028 -0.00012 + 40 3PX 0.00000 -0.00038 0.00002 -0.00001 0.00003 + 41 3PY 0.00000 0.00010 -0.00003 0.00008 0.00001 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 44 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 45 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 46 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 47 3PZ 0.00000 0.00030 -0.00006 0.00000 -0.00002 + 48 6 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 49 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 50 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 51 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 52 3PZ 0.00000 -0.00030 0.00006 0.00000 0.00002 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + 1 1 C 1S 0.00000 -0.14206 0.12069 -0.00627 0.00000 + 2 2S 0.00000 0.28204 -0.24630 0.01256 0.00000 + 3 3S 0.00000 0.18946 -0.18847 -0.00080 0.00000 + 4 4PX 0.00000 -0.00137 0.01331 0.35613 0.00000 + 5 4PY 0.00000 -0.05648 -0.11907 0.10713 0.00000 + 6 4PZ 0.00003 0.00000 0.00000 0.00000 0.42259 + 7 5PX 0.00000 0.00487 0.00536 0.17389 0.00000 + 8 5PY 0.00000 -0.02171 -0.04021 0.05269 0.00000 + 9 5PZ -0.00023 0.00000 0.00000 0.00000 0.19427 + 10 6D 0 0.00000 -0.00919 -0.00596 0.02001 0.00000 + 11 6D+1 -0.00003 0.00000 0.00000 0.00000 0.01984 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00620 + 13 6D+2 0.00000 -0.01377 -0.01128 -0.00309 0.00000 + 14 6D-2 0.00000 -0.00082 -0.00218 -0.00103 0.00000 + 15 2 S 1S 0.00000 0.04961 0.05134 -0.01054 0.00000 + 16 2S 0.00000 -0.18718 -0.19029 0.03935 0.00000 + 17 3S 0.00000 0.30698 0.32988 -0.07138 0.00000 + 18 4S 0.00000 0.28753 0.33211 -0.09643 0.00000 + 19 5PX 0.00000 -0.01588 -0.03486 -0.10314 0.00000 + 20 5PY 0.00000 -0.04276 0.02886 0.02924 0.00000 + 21 5PZ 0.99691 0.00000 0.00000 0.00000 -0.05636 + 22 6PX 0.00000 0.02581 0.06663 0.22346 0.00000 + 23 6PY 0.00000 0.08812 -0.06173 -0.06459 0.00000 + 24 6PZ 0.00919 0.00000 0.00000 0.00000 0.12684 + 25 7PX 0.00000 0.00838 0.01871 0.13174 0.00000 + 26 7PY 0.00000 0.03351 -0.03587 -0.01996 0.00000 + 27 7PZ 0.00003 0.00000 0.00000 0.00000 0.08362 + 28 8D 0 0.00000 -0.01907 -0.00038 -0.00705 0.00000 + 29 8D+1 0.00024 0.00000 0.00000 0.00000 0.00471 + 30 8D-1 0.00028 0.00000 0.00000 0.00000 0.02668 + 31 8D+2 0.00000 -0.02335 0.02621 0.03582 0.00000 + 32 8D-2 0.00000 0.00040 -0.00282 0.01981 0.00000 + 33 3 H 1S 0.00000 0.10959 0.17755 0.17403 0.00000 + 34 2S 0.00000 0.00616 0.03372 0.06035 0.00000 + 35 3PX 0.00000 -0.01760 -0.02116 -0.01165 0.00000 + 36 3PY 0.00000 0.00214 0.00217 0.00045 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00328 + 38 4 H 1S 0.00000 0.12676 -0.16092 -0.26094 0.00000 + 39 2S 0.00000 0.01206 -0.02393 -0.07600 0.00000 + 40 3PX 0.00000 0.01764 -0.01934 -0.01406 0.00000 + 41 3PY 0.00000 -0.00616 0.00270 0.00971 0.00000 + 42 3PZ 0.00002 0.00000 0.00000 0.00000 0.01291 + 43 5 H 1S 0.00007 0.12218 -0.15512 0.17642 0.30209 + 44 2S 0.00007 0.00900 -0.02398 0.05503 0.10413 + 45 3PX -0.00001 -0.00827 0.00887 0.00247 -0.01292 + 46 3PY -0.00001 -0.00740 0.00419 -0.00268 -0.00966 + 47 3PZ 0.00000 -0.01479 0.01619 -0.01464 -0.01241 + 48 6 H 1S -0.00007 0.12218 -0.15512 0.17642 -0.30209 + 49 2S -0.00007 0.00900 -0.02398 0.05503 -0.10413 + 50 3PX 0.00001 -0.00827 0.00887 0.00247 0.01292 + 51 3PY 0.00001 -0.00740 0.00419 -0.00268 0.00966 + 52 3PZ 0.00000 0.01479 -0.01619 0.01464 -0.01241 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.52369 -0.45423 -0.35386 0.15719 0.19638 + 1 1 C 1S 0.00501 -0.01417 0.00000 -0.09241 -0.09613 + 2 2S -0.01158 0.02942 0.00000 0.08624 0.08145 + 3 3S -0.05724 0.07677 0.00000 1.50359 1.56043 + 4 4PX -0.23087 -0.09718 0.00000 -0.00198 -0.00269 + 5 4PY 0.25962 -0.25093 0.00000 -0.02048 -0.12117 + 6 4PZ 0.00000 0.00000 -0.11009 0.00000 0.00000 + 7 5PX -0.11521 -0.04060 0.00000 -0.06645 0.00024 + 8 5PY 0.14570 -0.13962 0.00000 0.10583 -0.39179 + 9 5PZ 0.00000 0.00000 -0.06091 0.00000 0.00000 + 10 6D 0 0.00031 -0.01719 0.00000 0.00366 0.00002 + 11 6D+1 0.00000 0.00000 -0.00914 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.02822 0.00000 0.00000 + 13 6D+2 0.02822 -0.01213 0.00000 0.00512 0.00999 + 14 6D-2 -0.01099 -0.01276 0.00000 -0.00943 0.00863 + 15 2 S 1S -0.00661 -0.02394 0.00000 0.00963 -0.02233 + 16 2S 0.02566 0.09829 0.00000 -0.05874 0.15497 + 17 3S -0.04385 -0.14973 0.00000 0.03243 -0.04655 + 18 4S -0.06814 -0.33941 0.00000 0.52842 -1.29659 + 19 5PX -0.10573 -0.13416 0.00000 -0.08643 0.07809 + 20 5PY 0.11648 -0.15068 0.00000 0.06024 0.05625 + 21 5PZ 0.00000 0.00000 -0.24248 0.00000 0.00000 + 22 6PX 0.23257 0.29978 0.00000 0.17773 -0.16850 + 23 6PY -0.26197 0.34128 0.00000 -0.12591 -0.11611 + 24 6PZ 0.00000 0.00000 0.56025 0.00000 0.00000 + 25 7PX 0.13531 0.23977 0.00000 0.70963 -0.71331 + 26 7PY -0.13910 0.25402 0.00000 -0.39336 -0.57455 + 27 7PZ 0.00000 0.00000 0.56677 0.00000 0.00000 + 28 8D 0 -0.00203 -0.04301 0.00000 -0.01062 -0.03689 + 29 8D+1 0.00000 0.00000 0.01285 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00367 0.00000 0.00000 + 31 8D+2 0.07540 -0.01248 0.00000 -0.06288 -0.02892 + 32 8D-2 -0.02588 -0.00016 0.00000 0.00717 -0.02000 + 33 3 H 1S 0.27394 0.18263 0.00000 -0.11868 0.07366 + 34 2S 0.13874 0.07902 0.00000 -1.06079 1.25549 + 35 3PX -0.01885 -0.01150 0.00000 0.00317 -0.00991 + 36 3PY -0.00198 0.01072 0.00000 -0.01114 -0.00536 + 37 3PZ 0.00000 0.00000 0.02014 0.00000 0.00000 + 38 4 H 1S 0.27151 0.05017 0.00000 0.00733 -0.01311 + 39 2S 0.12358 0.02258 0.00000 -0.57408 -0.57885 + 40 3PX 0.01654 -0.00017 0.00000 -0.00807 -0.00957 + 41 3PY -0.00070 -0.00815 0.00000 0.00464 -0.00664 + 42 3PZ 0.00000 0.00000 -0.00355 0.00000 0.00000 + 43 5 H 1S -0.01751 -0.11330 -0.11529 -0.02109 -0.00147 + 44 2S -0.00893 -0.07275 -0.07499 -0.62722 -0.45218 + 45 3PX -0.00684 0.00096 0.00270 0.00379 0.00609 + 46 3PY 0.00739 -0.00272 0.00180 -0.00061 -0.00155 + 47 3PZ 0.00064 0.00880 0.00176 0.00895 0.00443 + 48 6 H 1S -0.01751 -0.11330 0.11529 -0.02109 -0.00147 + 49 2S -0.00893 -0.07275 0.07499 -0.62722 -0.45218 + 50 3PX -0.00684 0.00096 -0.00270 0.00379 0.00609 + 51 3PY 0.00739 -0.00272 -0.00180 -0.00061 -0.00155 + 52 3PZ -0.00064 -0.00880 0.00176 -0.00895 -0.00443 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.24414 0.25035 0.25064 0.50753 0.57139 + 1 1 C 1S 0.01247 -0.00951 0.00000 0.00887 -0.00100 + 2 2S 0.02800 -0.01130 0.00000 -0.04430 -0.06322 + 3 3S -0.59923 0.32936 0.00000 0.10794 -0.05333 + 4 4PX 0.13642 0.25895 0.00000 -0.10117 -0.23584 + 5 4PY -0.30079 0.15940 0.00000 0.04114 0.25057 + 6 4PZ 0.00000 0.00000 -0.29742 0.00000 0.00000 + 7 5PX 0.62101 1.28662 0.00000 0.37072 0.74919 + 8 5PY -1.06348 0.57597 0.00000 0.49764 -0.70689 + 9 5PZ 0.00000 0.00000 -1.44073 0.00000 0.00000 + 10 6D 0 0.00366 0.01296 0.00000 -0.06955 -0.02403 + 11 6D+1 0.00000 0.00000 -0.01333 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00797 0.00000 0.00000 + 13 6D+2 -0.00129 -0.00713 0.00000 -0.00796 0.11623 + 14 6D-2 -0.01078 0.00901 0.00000 -0.07755 -0.06627 + 15 2 S 1S -0.01323 0.00499 0.00000 0.01395 -0.00533 + 16 2S 0.07026 -0.02612 0.00000 -0.02447 -0.00503 + 17 3S -0.06308 0.02472 0.00000 0.14799 -0.08351 + 18 4S -0.57776 0.24403 0.00000 -0.06024 -0.12412 + 19 5PX -0.04770 0.02035 0.00000 0.02356 -0.03426 + 20 5PY 0.09141 -0.03691 0.00000 -0.05362 0.08857 + 21 5PZ 0.00000 0.00000 0.00301 0.00000 0.00000 + 22 6PX 0.11048 -0.02622 0.00000 -0.14685 0.17602 + 23 6PY -0.18288 0.07017 0.00000 0.19951 -0.37750 + 24 6PZ 0.00000 0.00000 -0.02280 0.00000 0.00000 + 25 7PX 0.22481 -0.32999 0.00000 0.13820 -0.42600 + 26 7PY -0.95133 0.44672 0.00000 0.08400 0.15834 + 27 7PZ 0.00000 0.00000 0.18340 0.00000 0.00000 + 28 8D 0 -0.01111 -0.02364 0.00000 0.19698 0.01714 + 29 8D+1 0.00000 0.00000 0.03192 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.04236 0.00000 0.00000 + 31 8D+2 -0.08513 0.06089 0.00000 -0.23825 0.24523 + 32 8D-2 0.02592 0.03615 0.00000 0.19533 0.23840 + 33 3 H 1S -0.13123 0.09038 0.00000 -0.71828 0.21002 + 34 2S -0.32407 0.18028 0.00000 0.88153 -0.31543 + 35 3PX -0.00394 0.00485 0.00000 -0.03187 -0.00189 + 36 3PY 0.00020 0.01315 0.00000 0.04812 0.08982 + 37 3PZ 0.00000 0.00000 0.00930 0.00000 0.00000 + 38 4 H 1S 0.07470 0.04206 0.00000 0.30152 0.64333 + 39 2S 1.56483 1.56083 0.00000 -0.16363 -0.24579 + 40 3PX 0.01696 0.01908 0.00000 -0.01403 -0.01893 + 41 3PY -0.00722 -0.00737 0.00000 0.04396 -0.00242 + 42 3PZ 0.00000 0.00000 0.00219 0.00000 0.00000 + 43 5 H 1S -0.01278 -0.03355 0.05013 -0.28001 -0.08080 + 44 2S 0.23226 -1.28169 1.83196 -0.07092 0.13962 + 45 3PX -0.00157 0.00520 -0.01062 0.00411 0.00767 + 46 3PY -0.00844 0.01062 -0.01033 -0.00658 -0.00515 + 47 3PZ -0.00201 0.01369 -0.01832 -0.02155 -0.00769 + 48 6 H 1S -0.01278 -0.03355 -0.05013 -0.28001 -0.08080 + 49 2S 0.23226 -1.28169 -1.83196 -0.07092 0.13962 + 50 3PX -0.00157 0.00520 0.01062 0.00411 0.00767 + 51 3PY -0.00844 0.01062 0.01033 -0.00658 -0.00515 + 52 3PZ 0.00201 -0.01369 -0.01832 0.02155 0.00769 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.58444 0.61704 0.68996 0.71777 0.78823 + 1 1 C 1S 0.00000 -0.01297 0.00172 0.00000 0.00000 + 2 2S 0.00000 0.12944 0.17349 0.00000 0.00000 + 3 3S 0.00000 0.06288 -0.64504 0.00000 0.00000 + 4 4PX 0.00000 -0.16050 0.04744 0.00000 0.00000 + 5 4PY 0.00000 -0.47439 -0.29872 0.00000 0.00000 + 6 4PZ -0.24784 0.00000 0.00000 0.08486 0.22152 + 7 5PX 0.00000 0.59258 0.00886 0.00000 0.00000 + 8 5PY 0.00000 0.89127 0.63963 0.00000 0.00000 + 9 5PZ 0.99024 0.00000 0.00000 -0.16763 -0.37821 + 10 6D 0 0.00000 -0.09055 0.01894 0.00000 0.00000 + 11 6D+1 -0.11877 0.00000 0.00000 -0.03728 0.01406 + 12 6D-1 -0.11635 0.00000 0.00000 0.06434 -0.09652 + 13 6D+2 0.00000 -0.03581 0.10491 0.00000 0.00000 + 14 6D-2 0.00000 -0.01347 0.04405 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00393 0.03252 0.00000 0.00000 + 16 2S 0.00000 0.04491 0.01353 0.00000 0.00000 + 17 3S 0.00000 0.13135 0.47409 0.00000 0.00000 + 18 4S 0.00000 0.17853 0.06728 0.00000 0.00000 + 19 5PX 0.00000 0.00455 0.16982 0.00000 0.00000 + 20 5PY 0.00000 -0.03611 0.21664 0.00000 0.00000 + 21 5PZ 0.04265 0.00000 0.00000 0.29772 0.03680 + 22 6PX 0.00000 0.05107 -0.66727 0.00000 0.00000 + 23 6PY 0.00000 0.22675 -0.83422 0.00000 0.00000 + 24 6PZ -0.12199 0.00000 0.00000 -1.20070 -0.12585 + 25 7PX 0.00000 -0.42772 0.65076 0.00000 0.00000 + 26 7PY 0.00000 -0.13229 1.19847 0.00000 0.00000 + 27 7PZ -0.22998 0.00000 0.00000 1.21052 0.07688 + 28 8D 0 0.00000 -0.43568 -0.12186 0.00000 0.00000 + 29 8D+1 -0.06939 0.00000 0.00000 -0.05659 0.86123 + 30 8D-1 0.32916 0.00000 0.00000 -0.20398 0.15918 + 31 8D+2 0.00000 -0.07361 -0.09646 0.00000 0.00000 + 32 8D-2 0.00000 0.09184 -0.14199 0.00000 0.00000 + 33 3 H 1S 0.00000 0.43377 0.00398 0.00000 0.00000 + 34 2S 0.00000 -0.25577 -0.02524 0.00000 0.00000 + 35 3PX 0.00000 0.01217 0.03560 0.00000 0.00000 + 36 3PY 0.00000 0.02484 -0.07201 0.00000 0.00000 + 37 3PZ -0.02235 0.00000 0.00000 -0.02589 0.19381 + 38 4 H 1S 0.00000 0.10046 0.12150 0.00000 0.00000 + 39 2S 0.00000 -0.03384 -0.01496 0.00000 0.00000 + 40 3PX 0.00000 0.00562 -0.03301 0.00000 0.00000 + 41 3PY 0.00000 -0.02347 -0.01489 0.00000 0.00000 + 42 3PZ 0.03628 0.00000 0.00000 0.02593 0.00369 + 43 5 H 1S -0.61964 -0.34798 -0.00072 -0.03563 -0.08656 + 44 2S 0.19534 0.04321 -0.10719 -0.06898 0.26081 + 45 3PX -0.02683 0.01037 0.02827 -0.01146 -0.02283 + 46 3PY -0.02158 0.01496 -0.03974 -0.03567 -0.05462 + 47 3PZ -0.01222 -0.00778 0.01232 0.00206 -0.03883 + 48 6 H 1S 0.61964 -0.34798 -0.00072 0.03563 0.08656 + 49 2S -0.19534 0.04321 -0.10719 0.06898 -0.26081 + 50 3PX 0.02683 0.01037 0.02827 0.01146 0.02283 + 51 3PY 0.02158 0.01496 -0.03974 0.03567 0.05462 + 52 3PZ -0.01222 0.00778 -0.01232 0.00206 -0.03883 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.79279 0.83342 0.85250 0.87135 0.88506 + 1 1 C 1S -0.03758 -0.02006 -0.01368 0.00000 -0.02256 + 2 2S 0.34284 0.06681 0.07418 0.00000 0.11360 + 3 3S -0.70750 -0.08395 -0.15245 0.00000 -0.26847 + 4 4PX -0.02677 0.46247 0.35139 0.00000 -0.62610 + 5 4PY -0.29841 -0.09581 0.01414 0.00000 0.01068 + 6 4PZ 0.00000 0.00000 0.00000 -0.82660 0.00000 + 7 5PX -0.03075 -1.29363 -0.21955 0.00000 1.46278 + 8 5PY 1.25252 0.24066 0.17680 0.00000 0.15973 + 9 5PZ 0.00000 0.00000 0.00000 2.02668 0.00000 + 10 6D 0 0.08825 -0.03608 -0.22593 0.00000 0.13588 + 11 6D+1 0.00000 0.00000 0.00000 0.18820 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.27280 0.00000 + 13 6D+2 0.01992 0.05939 0.13754 0.00000 -0.09324 + 14 6D-2 -0.04240 -0.20883 0.05779 0.00000 0.18264 + 15 2 S 1S -0.03748 -0.05352 -0.03454 0.00000 -0.05528 + 16 2S -0.11715 -0.15432 -0.09913 0.00000 -0.16810 + 17 3S -0.69801 -0.97370 -0.63119 0.00000 -1.02223 + 18 4S 1.28463 1.64875 0.98245 0.00000 1.73627 + 19 5PX -0.16795 0.13762 -0.02021 0.00000 0.12841 + 20 5PY 0.17900 -0.00419 -0.01776 0.00000 -0.01447 + 21 5PZ 0.00000 0.00000 0.00000 0.01396 0.00000 + 22 6PX 0.66741 -0.53645 0.08797 0.00000 -0.53736 + 23 6PY -0.69301 0.02902 0.06031 0.00000 0.06670 + 24 6PZ 0.00000 0.00000 0.00000 -0.05761 0.00000 + 25 7PX -0.85273 0.98471 0.00892 0.00000 0.83648 + 26 7PY 1.42657 0.02953 0.10048 0.00000 -0.05828 + 27 7PZ 0.00000 0.00000 0.00000 -0.19219 0.00000 + 28 8D 0 0.17220 0.03764 0.16471 0.00000 0.19344 + 29 8D+1 0.00000 0.00000 0.00000 0.26971 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 -0.22377 0.00000 + 31 8D+2 -0.20688 0.17474 0.04077 0.00000 0.09147 + 32 8D-2 0.12470 0.42934 -0.56404 0.00000 -0.20524 + 33 3 H 1S -0.17849 0.25588 0.04094 0.00000 0.18513 + 34 2S 0.67686 -0.94438 -0.34392 0.00000 -1.10622 + 35 3PX -0.07997 0.15617 0.00233 0.00000 0.12971 + 36 3PY -0.00134 0.03043 -0.12567 0.00000 0.00766 + 37 3PZ 0.00000 0.00000 0.00000 0.07150 0.00000 + 38 4 H 1S -0.38512 -0.09342 0.35609 0.00000 -0.24377 + 39 2S -0.10288 -0.91302 -0.68345 0.00000 1.43799 + 40 3PX 0.06007 -0.09996 -0.12175 0.00000 0.23244 + 41 3PY -0.06460 0.10809 -0.01786 0.00000 -0.06270 + 42 3PZ 0.00000 0.00000 0.00000 -0.01472 0.00000 + 43 5 H 1S -0.20598 -0.12744 -0.33212 0.11232 -0.12564 + 44 2S -0.15839 0.47048 0.37298 -1.48900 -0.52844 + 45 3PX -0.03764 -0.06041 0.06582 0.09779 0.00870 + 46 3PY -0.03318 -0.07442 -0.01678 0.11056 0.01527 + 47 3PZ -0.01913 -0.04554 -0.14536 0.17498 0.04831 + 48 6 H 1S -0.20598 -0.12744 -0.33212 -0.11232 -0.12564 + 49 2S -0.15839 0.47048 0.37298 1.48900 -0.52844 + 50 3PX -0.03764 -0.06041 0.06582 -0.09779 0.00870 + 51 3PY -0.03318 -0.07442 -0.01678 -0.11056 0.01527 + 52 3PZ 0.01913 0.04554 0.14536 0.17498 -0.04831 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.89647 0.91455 1.17668 1.25269 1.30740 + 1 1 C 1S 0.00000 0.04997 -0.01646 -0.03057 0.00000 + 2 2S 0.00000 -0.68230 -1.21867 0.26874 0.00000 + 3 3S 0.00000 1.35322 2.20377 0.03707 0.00000 + 4 4PX 0.00000 -0.04473 -0.00577 -0.05947 0.00000 + 5 4PY 0.00000 -0.60832 0.33582 -0.37027 0.00000 + 6 4PZ -0.17627 0.00000 0.00000 0.00000 -0.06777 + 7 5PX 0.00000 0.19283 -0.15745 0.19510 0.00000 + 8 5PY 0.00000 1.30584 0.38582 0.16840 0.00000 + 9 5PZ -0.23966 0.00000 0.00000 0.00000 0.71136 + 10 6D 0 0.00000 0.11886 0.02263 0.09620 0.00000 + 11 6D+1 0.26201 0.00000 0.00000 0.00000 0.26914 + 12 6D-1 -0.13719 0.00000 0.00000 0.00000 -0.40278 + 13 6D+2 0.00000 0.15035 0.07750 0.01201 0.00000 + 14 6D-2 0.00000 0.03552 -0.03624 -0.22981 0.00000 + 15 2 S 1S 0.00000 -0.02776 -0.04576 0.00940 0.00000 + 16 2S 0.00000 -0.11231 -0.19346 0.02044 0.00000 + 17 3S 0.00000 -0.55661 -0.94571 0.16245 0.00000 + 18 4S 0.00000 1.25243 1.33975 -0.18278 0.00000 + 19 5PX 0.00000 -0.02408 0.00131 -0.00750 0.00000 + 20 5PY 0.00000 -0.02274 0.05814 -0.02829 0.00000 + 21 5PZ 0.06898 0.00000 0.00000 0.00000 -0.01960 + 22 6PX 0.00000 0.10455 -0.05954 -0.00504 0.00000 + 23 6PY 0.00000 0.09864 -0.32587 0.17592 0.00000 + 24 6PZ -0.29572 0.00000 0.00000 0.00000 0.12212 + 25 7PX 0.00000 -0.16623 0.48248 0.11301 0.00000 + 26 7PY 0.00000 0.44677 0.45062 -0.31164 0.00000 + 27 7PZ 0.40063 0.00000 0.00000 0.00000 -0.37381 + 28 8D 0 0.00000 0.21464 -0.66795 -0.08192 0.00000 + 29 8D+1 -0.09678 0.00000 0.00000 0.00000 0.00727 + 30 8D-1 0.71017 0.00000 0.00000 0.00000 -0.57020 + 31 8D+2 0.00000 -0.02210 -0.01691 0.82513 0.00000 + 32 8D-2 0.00000 0.00698 -0.16744 -0.24453 0.00000 + 33 3 H 1S 0.00000 0.00338 -0.55677 -0.69731 0.00000 + 34 2S 0.00000 0.07441 -0.16211 0.31202 0.00000 + 35 3PX 0.00000 0.01469 -0.01235 -0.15592 0.00000 + 36 3PY 0.00000 -0.02002 0.07024 -0.11844 0.00000 + 37 3PZ -0.05457 0.00000 0.00000 0.00000 -0.09039 + 38 4 H 1S 0.00000 0.40724 -0.28413 -0.07827 0.00000 + 39 2S 0.00000 -0.66513 -0.57125 0.18119 0.00000 + 40 3PX 0.00000 -0.17691 -0.06002 0.08926 0.00000 + 41 3PY 0.00000 -0.01291 0.03162 0.14887 0.00000 + 42 3PZ -0.17454 0.00000 0.00000 0.00000 -0.15681 + 43 5 H 1S 0.35696 0.37603 -0.19127 -0.06622 -0.18792 + 44 2S -0.27414 -0.91102 -0.52960 -0.04476 -0.21084 + 45 3PX 0.12284 0.10636 0.00086 -0.05960 0.14795 + 46 3PY -0.03473 0.03141 0.01368 -0.12470 -0.32782 + 47 3PZ 0.03451 0.17396 0.06426 0.05516 0.06381 + 48 6 H 1S -0.35696 0.37603 -0.19127 -0.06622 0.18792 + 49 2S 0.27414 -0.91102 -0.52960 -0.04476 0.21084 + 50 3PX -0.12284 0.10636 0.00086 -0.05960 -0.14795 + 51 3PY 0.03473 0.03141 0.01368 -0.12470 0.32782 + 52 3PZ 0.03451 -0.17396 -0.06426 -0.05516 0.06381 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.33786 1.42533 1.66133 1.71197 1.72052 + 1 1 C 1S -0.02122 -0.14231 0.00000 0.00000 -0.00542 + 2 2S 0.11449 -1.54666 0.00000 0.00000 0.15009 + 3 3S 0.10940 4.99036 0.00000 0.00000 0.04426 + 4 4PX 0.06724 0.02056 0.00000 0.00000 0.12250 + 5 4PY -0.18289 -0.02909 0.00000 0.00000 -0.14251 + 6 4PZ 0.00000 0.00000 -0.00640 -0.00683 0.00000 + 7 5PX -0.68702 -0.00411 0.00000 0.00000 0.18315 + 8 5PY 0.05371 -0.82396 0.00000 0.00000 -0.09270 + 9 5PZ 0.00000 0.00000 0.04901 0.04371 0.00000 + 10 6D 0 -0.16634 0.06445 0.00000 0.00000 0.14998 + 11 6D+1 0.00000 0.00000 0.01829 -0.05408 0.00000 + 12 6D-1 0.00000 0.00000 0.00628 -0.07646 0.00000 + 13 6D+2 0.13229 0.05291 0.00000 0.00000 -0.01658 + 14 6D-2 0.41673 0.04059 0.00000 0.00000 0.11897 + 15 2 S 1S -0.00303 0.05760 0.00000 0.00000 0.00928 + 16 2S -0.02909 0.35472 0.00000 0.00000 0.05505 + 17 3S -0.08822 1.35123 0.00000 0.00000 0.21616 + 18 4S 0.21535 -3.27224 0.00000 0.00000 -0.43316 + 19 5PX 0.01699 0.00180 0.00000 0.00000 -0.00423 + 20 5PY 0.00013 0.01234 0.00000 0.00000 0.01112 + 21 5PZ 0.00000 0.00000 0.00101 0.01863 0.00000 + 22 6PX -0.16869 0.03807 0.00000 0.00000 0.03370 + 23 6PY 0.04791 -0.01678 0.00000 0.00000 0.02627 + 24 6PZ 0.00000 0.00000 -0.00091 -0.02344 0.00000 + 25 7PX 0.74364 -0.43868 0.00000 0.00000 -0.21806 + 26 7PY -0.24821 -1.51205 0.00000 0.00000 -0.40052 + 27 7PZ 0.00000 0.00000 -0.02274 -0.26074 0.00000 + 28 8D 0 -0.09027 0.55264 0.00000 0.00000 0.08267 + 29 8D+1 0.00000 0.00000 -0.02496 -0.51738 0.00000 + 30 8D-1 0.00000 0.00000 -0.00538 0.01108 0.00000 + 31 8D+2 0.49015 0.25277 0.00000 0.00000 -0.05275 + 32 8D-2 0.32722 0.05834 0.00000 0.00000 -0.50401 + 33 3 H 1S -0.54998 0.49034 0.00000 0.00000 0.05661 + 34 2S -0.02052 0.18390 0.00000 0.00000 0.10324 + 35 3PX -0.05609 -0.01688 0.00000 0.00000 0.07956 + 36 3PY 0.19379 0.03108 0.00000 0.00000 0.98476 + 37 3PZ 0.00000 0.00000 0.05573 1.04983 0.00000 + 38 4 H 1S -0.28402 -0.65249 0.00000 0.00000 0.25859 + 39 2S -0.15406 -0.42328 0.00000 0.00000 -0.05122 + 40 3PX -0.08884 -0.01357 0.00000 0.00000 -0.02388 + 41 3PY -0.36661 -0.00952 0.00000 0.00000 0.20905 + 42 3PZ 0.00000 0.00000 0.58946 -0.04336 0.00000 + 43 5 H 1S 0.03294 -0.70162 -0.02418 0.05144 -0.11864 + 44 2S 0.10764 -0.35340 -0.01170 -0.02747 0.07612 + 45 3PX 0.04900 0.00505 0.52218 0.00763 -0.13707 + 46 3PY 0.14618 -0.01138 0.03853 -0.06572 -0.00676 + 47 3PZ -0.11686 0.01466 -0.30931 0.05059 0.03741 + 48 6 H 1S 0.03294 -0.70162 0.02418 -0.05144 -0.11864 + 49 2S 0.10764 -0.35340 0.01170 0.02747 0.07612 + 50 3PX 0.04900 0.00505 -0.52218 -0.00763 -0.13707 + 51 3PY 0.14618 -0.01138 -0.03853 0.06572 -0.00676 + 52 3PZ 0.11686 -0.01466 -0.30931 0.05059 -0.03741 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.87116 1.87774 1.90798 1.98686 2.00726 + 1 1 C 1S 0.00000 -0.01094 0.05025 -0.00382 0.00000 + 2 2S 0.00000 -0.05693 0.24047 -0.04392 0.00000 + 3 3S 0.00000 0.30940 -1.39044 0.10463 0.00000 + 4 4PX 0.00000 -0.08353 -0.05155 -0.19186 0.00000 + 5 4PY 0.00000 -0.02252 0.11928 0.00479 0.00000 + 6 4PZ -0.09501 0.00000 0.00000 0.00000 -0.15841 + 7 5PX 0.00000 1.14336 0.43042 -0.00748 0.00000 + 8 5PY 0.00000 -0.43005 1.61861 -0.07975 0.00000 + 9 5PZ 1.30933 0.00000 0.00000 0.00000 -0.18192 + 10 6D 0 0.00000 0.14193 0.57474 0.42246 0.00000 + 11 6D+1 0.45577 0.00000 0.00000 0.00000 0.46503 + 12 6D-1 0.12690 0.00000 0.00000 0.00000 0.82086 + 13 6D+2 0.00000 -0.43961 0.58932 -0.47001 0.00000 + 14 6D-2 0.00000 -0.09487 0.10472 0.69575 0.00000 + 15 2 S 1S 0.00000 -0.00286 -0.00032 -0.00901 0.00000 + 16 2S 0.00000 0.05176 -0.18278 0.00955 0.00000 + 17 3S 0.00000 0.03458 -0.27464 -0.12094 0.00000 + 18 4S 0.00000 -0.48147 1.87495 -0.11074 0.00000 + 19 5PX 0.00000 0.02824 -0.01518 0.00012 0.00000 + 20 5PY 0.00000 0.03486 -0.13166 0.01784 0.00000 + 21 5PZ 0.00541 0.00000 0.00000 0.00000 -0.03251 + 22 6PX 0.00000 -0.10465 0.06887 -0.04250 0.00000 + 23 6PY 0.00000 -0.15192 0.54982 -0.09051 0.00000 + 24 6PZ 0.00109 0.00000 0.00000 0.00000 0.11107 + 25 7PX 0.00000 -0.20665 -0.01574 -0.03257 0.00000 + 26 7PY 0.00000 -0.20329 0.86462 0.06344 0.00000 + 27 7PZ -0.30015 0.00000 0.00000 0.00000 0.01878 + 28 8D 0 0.00000 0.13234 -0.36215 0.00610 0.00000 + 29 8D+1 -0.06811 0.00000 0.00000 0.00000 -0.06803 + 30 8D-1 -0.21585 0.00000 0.00000 0.00000 0.27868 + 31 8D+2 0.00000 0.13639 -0.45951 0.02551 0.00000 + 32 8D-2 0.00000 -0.14569 -0.01615 0.30430 0.00000 + 33 3 H 1S 0.00000 0.09339 -0.07822 0.02482 0.00000 + 34 2S 0.00000 -0.04914 -0.07009 0.11623 0.00000 + 35 3PX 0.00000 -0.10171 0.09590 -0.24916 0.00000 + 36 3PY 0.00000 -0.17813 -0.09877 -0.16420 0.00000 + 37 3PZ 0.10853 0.00000 0.00000 0.00000 0.01783 + 38 4 H 1S 0.00000 0.58522 0.16663 0.49644 0.00000 + 39 2S 0.00000 0.31915 0.05644 -0.32739 0.00000 + 40 3PX 0.00000 -0.40319 -0.11752 -0.17563 0.00000 + 41 3PY 0.00000 -0.34119 -0.44239 0.50590 0.00000 + 42 3PZ -0.51265 0.00000 0.00000 0.00000 0.32421 + 43 5 H 1S -0.60037 -0.19848 -0.24210 -0.22649 -0.37271 + 44 2S -0.26972 -0.12109 -0.10532 0.13309 0.32992 + 45 3PX -0.01736 -0.47730 -0.14728 0.20844 -0.14866 + 46 3PY 0.28518 0.28369 -0.34032 -0.23709 -0.52265 + 47 3PZ -0.44057 0.03226 -0.00871 -0.16877 0.03121 + 48 6 H 1S 0.60037 -0.19848 -0.24210 -0.22649 0.37271 + 49 2S 0.26972 -0.12109 -0.10532 0.13309 -0.32992 + 50 3PX 0.01736 -0.47730 -0.14728 0.20844 0.14866 + 51 3PY -0.28518 0.28369 -0.34032 -0.23709 0.52265 + 52 3PZ -0.44057 -0.03226 0.00871 0.16877 0.03121 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 2.21037 2.36570 2.41124 2.43056 2.73938 + 1 1 C 1S 0.01193 -0.01402 0.00000 0.00157 -0.03380 + 2 2S -0.06224 -0.00987 0.00000 -0.01604 1.39585 + 3 3S -0.32705 0.18459 0.00000 0.02799 1.20365 + 4 4PX -0.01846 -0.22533 0.00000 -0.01757 -0.11254 + 5 4PY -0.14218 -0.07086 0.00000 -0.00171 0.66975 + 6 4PZ 0.00000 0.00000 -0.10738 0.00000 0.00000 + 7 5PX 0.05401 -0.15339 0.00000 -0.42548 -0.07333 + 8 5PY -0.50031 -0.26591 0.00000 0.02399 0.59106 + 9 5PZ 0.00000 0.00000 -0.47083 0.00000 0.00000 + 10 6D 0 0.47883 0.15725 0.00000 0.79451 0.34374 + 11 6D+1 0.00000 0.00000 0.97849 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.68569 0.00000 0.00000 + 13 6D+2 0.77798 -0.19557 0.00000 -0.32271 0.63564 + 14 6D-2 0.10534 -0.15113 0.00000 -0.79232 0.01502 + 15 2 S 1S 0.00446 0.02118 0.00000 -0.00226 0.00007 + 16 2S -0.01911 -0.07858 0.00000 0.03711 -0.03777 + 17 3S 0.03804 0.21742 0.00000 0.01491 -0.05095 + 18 4S -0.08407 0.59182 0.00000 -0.30688 0.33237 + 19 5PX 0.00530 -0.16575 0.00000 0.07207 -0.00026 + 20 5PY -0.04284 0.03650 0.00000 -0.01515 -0.02907 + 21 5PZ 0.00000 0.00000 0.01937 0.00000 0.00000 + 22 6PX -0.02859 0.80211 0.00000 -0.31872 0.00036 + 23 6PY 0.15826 -0.15900 0.00000 0.08049 0.13140 + 24 6PZ 0.00000 0.00000 -0.06897 0.00000 0.00000 + 25 7PX 0.00116 0.46889 0.00000 -0.08635 -0.05113 + 26 7PY 0.03897 -0.24783 0.00000 -0.03913 0.21616 + 27 7PZ 0.00000 0.00000 0.05907 0.00000 0.00000 + 28 8D 0 -0.11424 -0.38788 0.00000 0.07092 -0.07010 + 29 8D+1 0.00000 0.00000 -0.07375 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.09667 0.00000 0.00000 + 31 8D+2 -0.22699 0.80874 0.00000 -0.21930 -0.14739 + 32 8D-2 0.08140 -0.19883 0.00000 -0.13968 0.01853 + 33 3 H 1S 0.06111 -0.77038 0.00000 0.21622 -0.00605 + 34 2S -0.04008 -0.65471 0.00000 0.21468 0.09347 + 35 3PX -0.06962 1.39769 0.00000 -0.38877 -0.04398 + 36 3PY -0.15340 -0.13602 0.00000 0.21295 -0.01680 + 37 3PZ 0.00000 0.00000 0.03564 0.00000 0.00000 + 38 4 H 1S -0.04018 -0.04314 0.00000 0.03201 -0.84753 + 39 2S 0.14719 -0.11988 0.00000 -0.24541 -0.41490 + 40 3PX 0.22510 -0.20874 0.00000 -0.08606 -0.95643 + 41 3PY 0.62752 0.01108 0.00000 -0.50457 0.28164 + 42 3PZ 0.00000 0.00000 0.89600 0.00000 0.00000 + 43 5 H 1S -0.05645 0.00752 -0.00344 -0.03204 -0.75541 + 44 2S 0.14947 0.12462 0.24215 0.11585 -0.36490 + 45 3PX -0.17618 0.14563 -0.50278 0.58774 0.40454 + 46 3PY 0.60223 0.07942 0.36724 0.25272 0.34632 + 47 3PZ -0.26913 -0.21326 0.07819 -0.42067 0.73462 + 48 6 H 1S -0.05645 0.00752 0.00344 -0.03204 -0.75541 + 49 2S 0.14947 0.12462 -0.24215 0.11585 -0.36490 + 50 3PX -0.17618 0.14563 0.50278 0.58774 0.40454 + 51 3PY 0.60223 0.07942 -0.36724 0.25272 0.34632 + 52 3PZ 0.26913 0.21326 0.07819 0.42067 -0.73462 + 51 52 + V V + Eigenvalues -- 2.76920 2.78685 + 1 1 C 1S 0.00000 -0.00156 + 2 2S 0.00000 0.07604 + 3 3S 0.00000 0.01021 + 4 4PX 0.00000 1.35472 + 5 4PY 0.00000 0.11044 + 6 4PZ 1.39406 0.00000 + 7 5PX 0.00000 1.08618 + 8 5PY 0.00000 0.07001 + 9 5PZ 1.08837 0.00000 + 10 6D 0 0.00000 1.02837 + 11 6D+1 1.08658 0.00000 + 12 6D-1 0.86106 0.00000 + 13 6D+2 0.00000 -0.66281 + 14 6D-2 0.00000 0.73149 + 15 2 S 1S 0.00000 0.00032 + 16 2S 0.00000 -0.02747 + 17 3S 0.00000 -0.03209 + 18 4S 0.00000 0.25175 + 19 5PX 0.00000 -0.01998 + 20 5PY 0.00000 0.00370 + 21 5PZ -0.00171 0.00000 + 22 6PX 0.00000 0.08105 + 23 6PY 0.00000 -0.01827 + 24 6PZ -0.00205 0.00000 + 25 7PX 0.00000 0.07257 + 26 7PY 0.00000 0.01420 + 27 7PZ -0.08867 0.00000 + 28 8D 0 0.00000 -0.09396 + 29 8D+1 -0.03201 0.00000 + 30 8D-1 0.00900 0.00000 + 31 8D+2 0.00000 0.14904 + 32 8D-2 0.00000 -0.00224 + 33 3 H 1S 0.00000 -0.16262 + 34 2S 0.00000 -0.15425 + 35 3PX 0.00000 0.18373 + 36 3PY 0.00000 -0.10728 + 37 3PZ 0.01562 0.00000 + 38 4 H 1S 0.00000 1.49357 + 39 2S 0.00000 0.73585 + 40 3PX 0.00000 1.25561 + 41 3PY 0.00000 -0.35454 + 42 3PZ 0.00154 0.00000 + 43 5 H 1S -1.31086 -0.79695 + 44 2S -0.63747 -0.37549 + 45 3PX 0.50937 0.31293 + 46 3PY 0.42812 0.27809 + 47 3PZ 0.96830 0.58421 + 48 6 H 1S 1.31086 -0.79695 + 49 2S 0.63747 -0.37549 + 50 3PX -0.50937 0.31293 + 51 3PY -0.42812 0.27809 + 52 3PZ 0.96830 -0.58421 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02972 + 2 2S -0.05209 0.14171 + 3 3S -0.05983 0.10261 0.08067 + 4 4PX -0.00028 0.00062 0.00270 0.18975 + 5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201 + 8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216 + 14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054 + 15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577 + 16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956 + 17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808 + 18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136 + 19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013 + 20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029 + 23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363 + 26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474 + 32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424 + 33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661 + 34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830 + 35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026 + 36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195 + 39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044 + 40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414 + 41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 44 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470 + 48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 49 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470 + 6 7 8 9 10 + 6 4PZ 0.19070 + 7 5PX 0.00000 0.04521 + 8 5PY 0.00000 -0.00228 0.04559 + 9 5PZ 0.08880 0.00000 0.00000 0.04145 + 10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082 + 11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000 + 12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000 + 13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035 + 14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022 + 15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064 + 16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230 + 17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364 + 18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074 + 19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050 + 20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341 + 21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000 + 22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125 + 23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768 + 24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000 + 25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163 + 26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490 + 27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000 + 28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078 + 29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000 + 30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000 + 31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101 + 32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040 + 33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164 + 34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037 + 35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025 + 36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021 + 37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000 + 38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621 + 39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184 + 40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032 + 41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037 + 42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000 + 43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527 + 44 2S 0.05226 0.01347 0.01252 0.02480 0.00241 + 45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005 + 46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004 + 47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040 + 48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527 + 49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241 + 50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005 + 51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004 + 52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00048 + 12 6D-1 0.00038 0.00083 + 13 6D+2 0.00000 0.00000 0.00127 + 14 6D-2 0.00000 0.00000 -0.00012 0.00029 + 15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395 + 16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123 + 17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774 + 18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453 + 19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264 + 20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206 + 21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679 + 23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484 + 24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617 + 26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452 + 27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019 + 29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000 + 30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050 + 32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011 + 33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662 + 34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204 + 35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164 + 36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004 + 37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216 + 39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130 + 40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008 + 41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006 + 42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087 + 44 2S 0.00275 0.00276 0.00061 0.00101 0.00029 + 45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005 + 46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010 + 47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005 + 48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087 + 49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029 + 50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005 + 51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010 + 52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005 + 16 17 18 19 20 + 16 2S 1.15590 + 17 3S -0.10169 0.23379 + 18 4S -0.17212 0.25795 0.32236 + 19 5PX -0.01082 0.01715 0.04526 1.03375 + 20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127 + 23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619 + 26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290 + 32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219 + 33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003 + 34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675 + 35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078 + 36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644 + 39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767 + 40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026 + 41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 44 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060 + 48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 49 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060 + 21 22 23 24 25 + 21 5PZ 1.05581 + 22 6PX 0.00000 0.19914 + 23 6PY 0.00000 0.02510 0.20099 + 24 6PZ -0.13383 0.00000 0.00000 0.33005 + 25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358 + 26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907 + 27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000 + 28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168 + 29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000 + 30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000 + 31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222 + 32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098 + 33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802 + 34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635 + 35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739 + 36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242 + 37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000 + 38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244 + 39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178 + 40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013 + 41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077 + 42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000 + 43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817 + 44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178 + 45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028 + 46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001 + 47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045 + 48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817 + 49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178 + 50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028 + 51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001 + 52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045 + 26 27 28 29 30 + 26 7PY 0.08669 + 27 7PZ 0.00000 0.32823 + 28 8D 0 -0.01113 0.00000 0.00227 + 29 8D+1 0.00000 0.00768 0.00000 0.00019 + 30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073 + 31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000 + 32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000 + 34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000 + 35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000 + 36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000 + 37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016 + 38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000 + 39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000 + 40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000 + 41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000 + 42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033 + 43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763 + 44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250 + 45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033 + 46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025 + 47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763 + 49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250 + 50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033 + 51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025 + 52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 31 32 33 34 35 + 31 8D+2 0.00836 + 32 8D-2 -0.00132 0.00107 + 33 3 H 1S 0.02671 -0.00413 0.18222 + 34 2S 0.01238 -0.00250 0.06960 0.03032 + 35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138 + 36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148 + 39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141 + 40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005 + 41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003 + 48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003 + 36 37 38 39 40 + 36 3PY 0.00013 + 37 3PZ 0.00000 0.00042 + 38 4 H 1S -0.00020 0.00000 0.18629 + 39 2S -0.00006 0.00000 0.05990 0.02228 + 40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116 + 41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031 + 42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240 + 44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029 + 45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047 + 46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036 + 48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240 + 49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029 + 50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047 + 51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036 + 41 42 43 44 45 + 41 3PY 0.00021 + 42 3PZ 0.00000 0.00018 + 43 5 H 1S 0.00148 0.00431 0.18781 + 44 2S 0.00101 0.00161 0.06303 0.02552 + 45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038 + 46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017 + 47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040 + 48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228 + 49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139 + 50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003 + 51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009 + 52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007 + 46 47 48 49 50 + 46 3PY 0.00024 + 47 3PZ 0.00032 0.00093 + 48 6 H 1S 0.00128 -0.00396 0.18781 + 49 2S 0.00096 -0.00055 0.06303 0.02552 + 50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038 + 51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017 + 52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040 + 51 52 + 51 3PY 0.00024 + 52 3PZ -0.00032 0.00093 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02972 + 2 2S -0.05209 0.14171 + 3 3S -0.05983 0.10261 0.08067 + 4 4PX -0.00028 0.00062 0.00270 0.18975 + 5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201 + 8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216 + 14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054 + 15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577 + 16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956 + 17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808 + 18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136 + 19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013 + 20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029 + 23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363 + 26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474 + 32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424 + 33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661 + 34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830 + 35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026 + 36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195 + 39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044 + 40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414 + 41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 44 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470 + 48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 49 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470 + 6 7 8 9 10 + 6 4PZ 0.19070 + 7 5PX 0.00000 0.04521 + 8 5PY 0.00000 -0.00228 0.04559 + 9 5PZ 0.08880 0.00000 0.00000 0.04145 + 10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082 + 11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000 + 12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000 + 13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035 + 14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022 + 15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064 + 16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230 + 17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364 + 18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074 + 19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050 + 20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341 + 21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000 + 22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125 + 23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768 + 24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000 + 25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163 + 26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490 + 27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000 + 28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078 + 29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000 + 30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000 + 31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101 + 32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040 + 33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164 + 34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037 + 35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025 + 36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021 + 37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000 + 38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621 + 39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184 + 40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032 + 41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037 + 42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000 + 43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527 + 44 2S 0.05226 0.01347 0.01252 0.02480 0.00241 + 45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005 + 46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004 + 47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040 + 48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527 + 49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241 + 50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005 + 51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004 + 52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00048 + 12 6D-1 0.00038 0.00083 + 13 6D+2 0.00000 0.00000 0.00127 + 14 6D-2 0.00000 0.00000 -0.00012 0.00029 + 15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395 + 16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123 + 17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774 + 18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453 + 19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264 + 20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206 + 21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679 + 23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484 + 24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617 + 26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452 + 27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019 + 29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000 + 30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050 + 32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011 + 33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662 + 34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204 + 35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164 + 36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004 + 37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216 + 39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130 + 40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008 + 41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006 + 42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087 + 44 2S 0.00275 0.00276 0.00061 0.00101 0.00029 + 45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005 + 46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010 + 47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005 + 48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087 + 49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029 + 50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005 + 51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010 + 52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005 + 16 17 18 19 20 + 16 2S 1.15590 + 17 3S -0.10169 0.23379 + 18 4S -0.17212 0.25795 0.32236 + 19 5PX -0.01082 0.01715 0.04526 1.03375 + 20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127 + 23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619 + 26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290 + 32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219 + 33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003 + 34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675 + 35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078 + 36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644 + 39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767 + 40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026 + 41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 44 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060 + 48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 49 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060 + 21 22 23 24 25 + 21 5PZ 1.05581 + 22 6PX 0.00000 0.19914 + 23 6PY 0.00000 0.02510 0.20099 + 24 6PZ -0.13383 0.00000 0.00000 0.33005 + 25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358 + 26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907 + 27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000 + 28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168 + 29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000 + 30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000 + 31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222 + 32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098 + 33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802 + 34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635 + 35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739 + 36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242 + 37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000 + 38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244 + 39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178 + 40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013 + 41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077 + 42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000 + 43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817 + 44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178 + 45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028 + 46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001 + 47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045 + 48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817 + 49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178 + 50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028 + 51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001 + 52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045 + 26 27 28 29 30 + 26 7PY 0.08669 + 27 7PZ 0.00000 0.32823 + 28 8D 0 -0.01113 0.00000 0.00227 + 29 8D+1 0.00000 0.00768 0.00000 0.00019 + 30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073 + 31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000 + 32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000 + 34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000 + 35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000 + 36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000 + 37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016 + 38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000 + 39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000 + 40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000 + 41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000 + 42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033 + 43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763 + 44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250 + 45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033 + 46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025 + 47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763 + 49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250 + 50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033 + 51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025 + 52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 31 32 33 34 35 + 31 8D+2 0.00836 + 32 8D-2 -0.00132 0.00107 + 33 3 H 1S 0.02671 -0.00413 0.18222 + 34 2S 0.01238 -0.00250 0.06960 0.03032 + 35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138 + 36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148 + 39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141 + 40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005 + 41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003 + 48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003 + 36 37 38 39 40 + 36 3PY 0.00013 + 37 3PZ 0.00000 0.00042 + 38 4 H 1S -0.00020 0.00000 0.18629 + 39 2S -0.00006 0.00000 0.05990 0.02228 + 40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116 + 41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031 + 42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240 + 44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029 + 45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047 + 46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036 + 48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240 + 49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029 + 50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047 + 51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036 + 41 42 43 44 45 + 41 3PY 0.00021 + 42 3PZ 0.00000 0.00018 + 43 5 H 1S 0.00148 0.00431 0.18781 + 44 2S 0.00101 0.00161 0.06303 0.02552 + 45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038 + 46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017 + 47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040 + 48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228 + 49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139 + 50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003 + 51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009 + 52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007 + 46 47 48 49 50 + 46 3PY 0.00024 + 47 3PZ 0.00032 0.00093 + 48 6 H 1S 0.00128 -0.00396 0.18781 + 49 2S 0.00096 -0.00055 0.06303 0.02552 + 50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038 + 51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017 + 52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040 + 51 52 + 51 3PY 0.00024 + 52 3PZ -0.00032 0.00093 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05945 + 2 2S -0.02148 0.28341 + 3 3S -0.02149 0.16426 0.16135 + 4 4PX 0.00000 0.00000 0.00000 0.37950 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.31843 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09823 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08972 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00001 + 16 2S 0.00000 -0.00002 0.00090 0.00000 -0.00036 + 17 3S -0.00001 0.00008 -0.00578 0.00000 0.00890 + 18 4S 0.00035 -0.00425 -0.02350 0.00000 -0.00046 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00026 -0.00153 0.00000 -0.00168 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000 + 23 6PY -0.00045 0.01357 0.03102 0.00000 0.05982 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000 + 26 7PY -0.00199 0.02259 0.04563 0.00000 0.04395 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00007 0.00127 0.00107 0.00000 0.00260 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 -0.00027 0.00460 0.00404 0.00000 0.01048 + 32 8D-2 0.00000 0.00000 0.00000 0.00255 0.00000 + 33 3 H 1S 0.00000 -0.00011 -0.00187 -0.00023 -0.00034 + 34 2S 0.00006 -0.00097 -0.00338 -0.00175 -0.00268 + 35 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 + 36 3PY 0.00000 0.00000 0.00010 -0.00001 0.00007 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00366 0.04760 0.03931 0.12312 0.00911 + 39 2S -0.00046 0.00718 0.00221 0.02338 0.00236 + 40 3PX -0.00096 0.00725 0.00284 0.00662 0.00139 + 41 3PY -0.00007 0.00056 0.00031 0.00150 0.00101 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553 + 44 2S -0.00042 0.00674 0.00162 0.00523 0.00367 + 45 3PX -0.00020 0.00155 0.00060 0.00049 0.00047 + 46 3PY -0.00013 0.00097 0.00050 0.00047 0.00062 + 47 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178 + 48 6 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553 + 49 2S -0.00042 0.00674 0.00162 0.00523 0.00367 + 50 3PX -0.00020 0.00155 0.00060 0.00049 0.00047 + 51 3PY -0.00013 0.00097 0.00050 0.00047 0.00062 + 52 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178 + 6 7 8 9 10 + 6 4PZ 0.38140 + 7 5PX 0.00000 0.09042 + 8 5PY 0.00000 0.00000 0.09118 + 9 5PZ 0.09426 0.00000 0.00000 0.08290 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00163 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.00042 0.00000 -0.00006 + 17 3S 0.00000 0.00000 0.00826 0.00000 0.00066 + 18 4S 0.00000 0.00000 -0.01396 0.00000 0.00010 + 19 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00335 0.00000 -0.00011 + 21 5PZ 0.00001 0.00000 0.00000 0.00013 0.00000 + 22 6PX 0.00000 0.00012 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.05155 0.00000 0.00197 + 24 6PZ -0.00058 0.00000 0.00000 -0.00313 0.00000 + 25 7PX 0.00000 -0.00190 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.03484 0.00000 0.00031 + 27 7PZ -0.00696 0.00000 0.00000 -0.01525 0.00000 + 28 8D 0 0.00000 0.00000 0.00049 0.00000 0.00015 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00213 0.00000 0.00000 0.00195 0.00000 + 31 8D+2 0.00000 0.00000 0.00208 0.00000 0.00018 + 32 8D-2 0.00000 0.00252 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.00150 -0.00435 0.00000 0.00004 + 34 2S 0.00000 -0.00366 -0.00701 0.00000 0.00003 + 35 3PX 0.00000 -0.00002 -0.00009 0.00000 0.00001 + 36 3PY 0.00000 -0.00002 0.00036 0.00000 0.00001 + 37 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 38 4 H 1S 0.00000 0.08556 0.00701 0.00000 0.00251 + 39 2S 0.00000 0.02910 0.00339 0.00000 0.00014 + 40 3PX 0.00000 -0.00003 0.00034 0.00000 0.00005 + 41 3PY 0.00000 0.00034 0.00084 0.00000 0.00002 + 42 3PZ 0.00259 0.00000 0.00000 0.00159 0.00000 + 43 5 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218 + 44 2S 0.01796 0.00631 0.00484 0.02168 0.00019 + 45 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003 + 46 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002 + 47 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011 + 48 6 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218 + 49 2S 0.01796 0.00631 0.00484 0.02168 0.00019 + 50 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003 + 51 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002 + 52 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011 + 11 12 13 14 15 + 11 6D+1 0.00095 + 12 6D-1 0.00000 0.00167 + 13 6D+2 0.00000 0.00000 0.00254 + 14 6D-2 0.00000 0.00000 0.00000 0.00058 + 15 2 S 1S 0.00000 0.00000 0.00001 0.00000 2.16790 + 16 2S 0.00000 0.00000 -0.00022 0.00000 -0.16915 + 17 3S 0.00000 0.00000 0.00222 0.00000 -0.00254 + 18 4S 0.00000 0.00000 0.00119 0.00000 0.00387 + 19 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 + 20 5PY 0.00000 0.00000 -0.00030 0.00000 0.00000 + 21 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00145 0.00000 + 23 6PY 0.00000 0.00000 0.00526 0.00000 0.00000 + 24 6PZ 0.00000 0.00321 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00151 0.00000 + 26 7PY 0.00000 0.00000 0.00076 0.00000 0.00000 + 27 7PZ 0.00000 0.00493 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00013 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00087 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 -0.00013 0.00000 + 33 3 H 1S 0.00000 0.00000 -0.00003 0.00026 0.00006 + 34 2S 0.00000 0.00000 -0.00011 0.00032 -0.00007 + 35 3PX 0.00000 0.00000 0.00000 0.00001 0.00002 + 36 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00470 0.00115 0.00000 + 39 2S 0.00000 0.00000 0.00041 0.00011 -0.00001 + 40 3PX 0.00000 0.00000 0.00005 0.00005 0.00000 + 41 3PY 0.00000 0.00000 -0.00005 -0.00007 0.00000 + 42 3PZ -0.00025 0.00004 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 + 44 2S 0.00027 0.00022 0.00001 0.00004 0.00000 + 45 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 + 46 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 + 47 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 + 48 6 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 + 49 2S 0.00027 0.00022 0.00001 0.00004 0.00000 + 50 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 + 51 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 + 52 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 + 16 17 18 19 20 + 16 2S 2.31180 + 17 3S -0.03487 0.46758 + 18 4S -0.10224 0.43695 0.64472 + 19 5PX 0.00000 0.00000 0.00000 2.06749 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.06439 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.05256 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05166 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01103 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01037 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00179 0.01922 -0.00490 -0.00547 -0.00009 + 34 2S 0.00210 -0.00784 -0.03697 -0.00205 -0.00005 + 35 3PX -0.00075 0.00515 0.00257 -0.00074 -0.00002 + 36 3PY 0.00000 -0.00001 -0.00012 -0.00003 -0.00004 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 -0.00036 -0.00381 0.00000 0.00000 + 39 2S 0.00025 -0.00184 -0.00656 0.00008 0.00016 + 40 3PX 0.00000 -0.00001 -0.00006 0.00000 0.00000 + 41 3PY 0.00000 0.00001 -0.00012 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 + 44 2S -0.00007 0.00048 0.00666 0.00002 0.00020 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 48 6 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 + 49 2S -0.00007 0.00048 0.00666 0.00002 0.00020 + 50 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 52 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.11162 + 22 6PX 0.00000 0.39827 + 23 6PY 0.00000 0.00000 0.40197 + 24 6PZ -0.08874 0.00000 0.00000 0.66011 + 25 7PX 0.00000 0.16775 0.00000 0.00000 0.18716 + 26 7PY 0.00000 0.00000 0.16193 0.00000 0.00000 + 27 7PZ -0.02538 0.00000 0.00000 0.41005 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.11545 0.00184 0.00000 0.11412 + 34 2S 0.00000 0.03800 0.00098 0.00000 0.05321 + 35 3PX 0.00000 0.00943 0.00020 0.00000 0.00161 + 36 3PY 0.00000 0.00040 0.00111 0.00000 0.00020 + 37 3PZ -0.00011 0.00000 0.00000 0.00329 0.00000 + 38 4 H 1S 0.00000 -0.00025 -0.00066 0.00000 -0.00231 + 39 2S 0.00000 -0.00189 -0.00383 0.00000 -0.00435 + 40 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 41 3PY 0.00000 -0.00001 0.00018 0.00000 -0.00013 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 + 44 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 46 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 + 48 6 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 + 49 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 + 50 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 51 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 + 52 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 + 26 27 28 29 30 + 26 7PY 0.17338 + 27 7PZ 0.00000 0.65645 + 28 8D 0 0.00000 0.00000 0.00453 + 29 8D+1 0.00000 0.00000 0.00000 0.00037 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00028 0.00000 0.00436 0.00000 0.00000 + 34 2S 0.00021 0.00000 0.00048 0.00000 0.00000 + 35 3PX 0.00001 0.00000 0.00030 0.00000 0.00000 + 36 3PY 0.00127 0.00000 0.00002 0.00000 0.00000 + 37 3PZ 0.00000 0.00509 0.00000 0.00017 -0.00001 + 38 4 H 1S -0.00369 0.00000 0.00013 0.00000 0.00000 + 39 2S -0.00650 0.00000 0.00008 0.00000 0.00000 + 40 3PX -0.00013 0.00000 0.00001 0.00000 0.00000 + 41 3PY 0.00061 0.00000 0.00002 0.00000 0.00000 + 42 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 + 43 5 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 44 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 45 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 46 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 47 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 48 6 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 49 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 50 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 51 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 52 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 8D+2 0.01671 + 32 8D-2 0.00000 0.00214 + 33 3 H 1S 0.01657 0.00065 0.36443 + 34 2S 0.00236 0.00012 0.09534 0.06064 + 35 3PX 0.00092 0.00006 0.00000 0.00000 0.00276 + 36 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00015 0.00066 0.00001 0.00064 0.00000 + 39 2S -0.00053 0.00059 0.00066 0.00250 0.00003 + 40 3PX 0.00001 0.00002 0.00000 0.00002 0.00000 + 41 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 44 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 45 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 46 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 48 6 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 49 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 50 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 51 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 36 37 38 39 40 + 36 3PY 0.00026 + 37 3PZ 0.00000 0.00083 + 38 4 H 1S 0.00000 0.00000 0.37258 + 39 2S 0.00000 0.00000 0.08204 0.04456 + 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00231 + 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 44 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 45 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 46 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 48 6 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 49 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 50 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 51 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 41 42 43 44 45 + 41 3PY 0.00041 + 42 3PZ 0.00000 0.00036 + 43 5 H 1S 0.00001 0.00034 0.37562 + 44 2S 0.00002 0.00024 0.08633 0.05105 + 45 3PX 0.00000 0.00002 0.00000 0.00000 0.00075 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 48 6 H 1S 0.00001 0.00034 -0.00238 -0.00767 0.00000 + 49 2S 0.00002 0.00024 -0.00767 -0.00736 0.00000 + 50 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00001 0.00059 0.00016 0.00000 + 46 47 48 49 50 + 46 3PY 0.00048 + 47 3PZ 0.00000 0.00186 + 48 6 H 1S 0.00000 0.00059 0.37562 + 49 2S 0.00000 0.00016 0.08633 0.05105 + 50 3PX 0.00000 0.00000 0.00000 0.00000 0.00075 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 51 52 + 51 3PY 0.00048 + 52 3PZ 0.00000 0.00186 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99929 0.99929 0.00000 + 2 2S 0.65158 0.32579 0.32579 0.00000 + 3 3S 0.48677 0.24338 0.24338 0.00000 + 4 4PX 0.70119 0.35059 0.35059 0.00000 + 5 4PY 0.58648 0.29324 0.29324 0.00000 + 6 4PZ 0.70333 0.35166 0.35166 0.00000 + 7 5PX 0.35124 0.17562 0.17562 0.00000 + 8 5PY 0.29437 0.14718 0.14718 0.00000 + 9 5PZ 0.32858 0.16429 0.16429 0.00000 + 10 6D 0 0.01206 0.00603 0.00603 0.00000 + 11 6D+1 0.00848 0.00424 0.00424 0.00000 + 12 6D-1 0.01453 0.00726 0.00726 0.00000 + 13 6D+2 0.01712 0.00856 0.00856 0.00000 + 14 6D-2 0.00613 0.00306 0.00306 0.00000 + 15 2 S 1S 2.00009 1.00005 1.00005 0.00000 + 16 2S 2.00503 1.00252 1.00252 0.00000 + 17 3S 0.89644 0.44822 0.44822 0.00000 + 18 4S 0.90764 0.45382 0.45382 0.00000 + 19 5PX 1.99568 0.99784 0.99784 0.00000 + 20 5PY 1.99549 0.99774 0.99774 0.00000 + 21 5PZ 1.99764 0.99882 0.99882 0.00000 + 22 6PX 0.67474 0.33737 0.33737 0.00000 + 23 6PY 0.66355 0.33178 0.33178 0.00000 + 24 6PZ 0.97876 0.48938 0.48938 0.00000 + 25 7PX 0.49899 0.24950 0.24950 0.00000 + 26 7PY 0.42434 0.21217 0.21217 0.00000 + 27 7PZ 0.99801 0.49901 0.49901 0.00000 + 28 8D 0 0.01526 0.00763 0.00763 0.00000 + 29 8D+1 0.00052 0.00026 0.00026 0.00000 + 30 8D-1 0.00662 0.00331 0.00331 0.00000 + 31 8D+2 0.05764 0.02882 0.02882 0.00000 + 32 8D-2 0.00960 0.00480 0.00480 0.00000 + 33 3 H 1S 0.70991 0.35495 0.35495 0.00000 + 34 2S 0.18549 0.09274 0.09274 0.00000 + 35 3PX 0.02135 0.01067 0.01067 0.00000 + 36 3PY 0.00342 0.00171 0.00171 0.00000 + 37 3PZ 0.00914 0.00457 0.00457 0.00000 + 38 4 H 1S 0.74473 0.37237 0.37237 0.00000 + 39 2S 0.14931 0.07465 0.07465 0.00000 + 40 3PX 0.02050 0.01025 0.01025 0.00000 + 41 3PY 0.00546 0.00273 0.00273 0.00000 + 42 3PZ 0.00547 0.00274 0.00274 0.00000 + 43 5 H 1S 0.74790 0.37395 0.37395 0.00000 + 44 2S 0.15022 0.07511 0.07511 0.00000 + 45 3PX 0.00843 0.00422 0.00422 0.00000 + 46 3PY 0.00613 0.00307 0.00307 0.00000 + 47 3PZ 0.01670 0.00835 0.00835 0.00000 + 48 6 H 1S 0.74790 0.37395 0.37395 0.00000 + 49 2S 0.15022 0.07511 0.07511 0.00000 + 50 3PX 0.00843 0.00422 0.00422 0.00000 + 51 3PY 0.00613 0.00307 0.00307 0.00000 + 52 3PZ 0.01670 0.00835 0.00835 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806 + 2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441 + 3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692 + 4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251 + 5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456 + 6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.160425 0.000000 + 2 S -0.126049 0.000000 + 3 H 0.070699 0.000000 + 4 H 0.074533 0.000000 + 5 H 0.070621 0.000000 + 6 H 0.070621 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.055350 0.000000 + 2 S -0.055350 0.000000 + Electronic spatial extent (au): = 145.4729 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1807 YY= -20.4228 ZZ= -22.4982 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5199 YY= 0.2777 ZZ= -1.7976 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885 + XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294 + XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361 + N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02 + Symmetry A' KE= 3.970722362093D+02 + Symmetry A" KE= 4.057196333688D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.948367 121.177531 + 2 O -11.265311 16.028898 + 3 O -8.950861 18.704756 + 4 O -6.632955 17.577100 + 5 O -6.631478 17.587485 + 6 O -6.629104 17.604826 + 7 O -1.033035 1.650217 + 8 O -0.865329 1.733519 + 9 O -0.604110 1.062641 + 10 O -0.589077 0.968833 + 11 O -0.523688 1.335552 + 12 O -0.454228 1.678419 + 13 O -0.353856 1.712323 + 14 V 0.157188 0.832453 + 15 V 0.196379 1.089962 + 16 V 0.244143 1.048351 + 17 V 0.250345 0.662289 + 18 V 0.250636 0.577748 + 19 V 0.507533 1.267792 + 20 V 0.571388 1.321623 + 21 V 0.584442 1.252308 + 22 V 0.617042 1.375775 + 23 V 0.689956 2.819277 + 24 V 0.717768 2.747752 + 25 V 0.788226 1.649231 + 26 V 0.792788 2.770808 + 27 V 0.833417 2.314164 + 28 V 0.852498 1.881887 + 29 V 0.871355 2.004731 + 30 V 0.885058 2.425071 + 31 V 0.896471 1.749952 + 32 V 0.914547 2.221113 + 33 V 1.176677 2.365026 + 34 V 1.252687 2.249127 + 35 V 1.307401 1.897036 + 36 V 1.337865 2.019485 + 37 V 1.425332 2.231208 + 38 V 1.661333 2.036954 + 39 V 1.711971 2.167839 + 40 V 1.720522 2.249349 + 41 V 1.871158 2.373609 + 42 V 1.877739 2.399854 + 43 V 1.907984 2.896948 + 44 V 1.986863 2.611151 + 45 V 2.007262 2.603227 + 46 V 2.210365 2.715574 + 47 V 2.365701 3.684504 + 48 V 2.411238 2.896679 + 49 V 2.430565 3.021880 + 50 V 2.739383 4.142917 + 51 V 2.769205 4.445990 + 52 V 2.786853 4.432293 + Total kinetic energy from orbitals= 4.376441995462D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4S1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2 + ,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1. + ,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.0906 + 9821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-4 + 37.7255344\MP2=-438.0115546\MP3=-438.0426053\PUHF=-437.7255344\PMP2-0= + -438.0115546\MP4SDQ=-438.0463031\CCSD=-438.0467248\CCSD(T)=-438.054951 + 2\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY + WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. + Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. + File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:48:39 2019. diff --git a/Ref/Molecules/g09/CH4.out b/Ref/Molecules/g09/CH4.out new file mode 100644 index 0000000..2e05f19 --- /dev/null +++ b/Ref/Molecules/g09/CH4.out @@ -0,0 +1,1460 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4.inp + Output=CH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39853.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39854. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:48:39 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 RCH + H 1 RCH 2 109.47122 + H 1 RCH 2 109.47122 3 109.47122 1 + H 1 RCH 2 109.47122 3 109.47122 -1 + Variables: + RCH 1.09185 + + 5 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 5 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 1 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.091854 + 3 1 0 1.029410 0.000000 -0.363951 + 4 1 0 -0.514705 0.891495 -0.363951 + 5 1 0 -0.514705 -0.891495 -0.363951 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.091854 0.000000 + 3 H 1.091854 1.782990 0.000000 + 4 H 1.091854 1.782990 1.782990 0.000000 + 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.630382 0.630382 0.630382 + 3 1 0 -0.630382 -0.630382 0.630382 + 4 1 0 0.630382 -0.630382 -0.630382 + 5 1 0 -0.630382 0.630382 -0.630382 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 + Leave Link 202 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 1.191249925884 1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 1.191249925884 1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 1.191249925884 1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 -1.191249925884 -1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 -1.191249925884 -1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 -1.191249925884 -1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 1.191249925884 -1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 1.191249925884 -1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 1.191249925884 -1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 16 S 3 bf 30 - 30 -1.191249925884 1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 17 S 1 bf 31 - 31 -1.191249925884 1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 18 P 1 bf 32 - 34 -1.191249925884 1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B3 symmetry. + There are 10 symmetry adapted basis functions of A symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + There are 8 symmetry adapted basis functions of B3 symmetry. + 34 basis functions, 61 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4125731779 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 34 RedAO= T EigKep= 3.13D-02 NBF= 10 8 8 8 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 8 8 8 + Leave Link 302 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -40.3682240425133 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1040371. + IVT= 23235 IEndB= 23235 NGot= 33554432 MDV= 33439926 + LenX= 33439926 LenY= 33438260 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -40.0777339413843 + DIIS: error= 7.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.0777339413843 IErMin= 1 ErrMin= 7.47D-02 + ErrMax= 7.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01 + IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.655 Goal= None Shift= 0.000 + GapD= 0.655 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.97D-03 MaxDP=1.28D-01 OVMax= 1.44D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -40.1804363695854 Delta-E= -0.102702428201 Rises=F Damp=F + DIIS: error= 2.95D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.1804363695854 IErMin= 2 ErrMin= 2.95D-02 + ErrMax= 2.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.19D-01 + IDIUse=3 WtCom= 7.05D-01 WtEn= 2.95D-01 + Coeff-Com: 0.265D+00 0.735D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.187D+00 0.813D+00 + Gap= 0.745 Goal= None Shift= 0.000 + RMSDP=3.00D-03 MaxDP=3.43D-02 DE=-1.03D-01 OVMax= 4.27D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -40.1983026512469 Delta-E= -0.017866281662 Rises=F Damp=F + DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.1983026512469 IErMin= 3 ErrMin= 3.97D-03 + ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 1.87D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 + Coeff-Com: -0.349D-01 0.409D-01 0.994D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.335D-01 0.393D-01 0.994D+00 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=5.11D-03 DE=-1.79D-02 OVMax= 6.68D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -40.1987016020764 Delta-E= -0.000398950829 Rises=F Damp=F + DIIS: error= 4.38D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.1987016020764 IErMin= 4 ErrMin= 4.38D-04 + ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 3.23D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 + Coeff-Com: 0.945D-02-0.276D-01-0.344D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.940D-02-0.274D-01-0.342D+00 0.136D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=1.02D-04 MaxDP=6.49D-04 DE=-3.99D-04 OVMax= 1.10D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -40.1987088199823 Delta-E= -0.000007217906 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.1987088199823 IErMin= 5 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 3.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01 + Coeff: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=7.31D-05 DE=-7.22D-06 OVMax= 9.71D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -40.1987088665663 Delta-E= -0.000000046584 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -40.1987088665663 IErMin= 6 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01 + Coeff: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=5.13D-07 MaxDP=3.05D-06 DE=-4.66D-08 OVMax= 2.47D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -40.1987088666102 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -40.1987088666102 IErMin= 7 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-13 BMatP= 2.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00 + Coeff: 0.112D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=8.12D-08 MaxDP=4.63D-07 DE=-4.39D-11 OVMax= 3.82D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -40.1987088666112 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.49D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -40.1987088666112 IErMin= 8 ErrMin= 1.49D-08 + ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-15 BMatP= 5.40D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01 + Coeff-Com: -0.193D+00 0.118D+01 + Coeff: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01 + Coeff: -0.193D+00 0.118D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=4.48D-09 MaxDP=2.74D-08 DE=-1.03D-12 OVMax= 2.49D-08 + + SCF Done: E(ROHF) = -40.1987088666 A.U. after 8 cycles + NFock= 8 Conv=0.45D-08 -V/T= 2.0026 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.009294573940D+01 PE=-1.197462981280D+02 EE= 2.604207034406D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 3.33D-05 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 3.33D-05 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29 + Singles contribution to E2= -0.1362081808D-16 + Leave Link 801 at Mon Mar 25 23:48:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363018 + LASXX= 15951 LTotXX= 15951 LenRXX= 33648 + LTotAB= 17697 MaxLAS= 38016 LenRXY= 0 + NonZer= 49599 LenScr= 720896 LnRSAI= 38016 + LnScr1= 720896 LExtra= 0 Total= 1513456 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33363018 + LASXX= 15951 LTotXX= 15951 LenRXX= 29676 + LTotAB= 13725 MaxLAS= 38016 LenRXY= 0 + NonZer= 45627 LenScr= 720896 LnRSAI= 38016 + LnScr1= 720896 LExtra= 0 Total= 1509484 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5316762541D-02 E2= -0.1513272699D-01 + alpha-beta T2 = 0.4377862457D-01 E2= -0.1310469667D+00 + beta-beta T2 = 0.5316762541D-02 E2= -0.1513272699D-01 + ANorm= 0.1026845728D+01 + E2 = -0.1613124206D+00 EUMP2 = -0.40360021287243D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.40198708867D+02 E(PMP2)= -0.40360021287D+02 + Leave Link 804 at Mon Mar 25 23:48:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1000888. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.22897327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1933176D-02 conv= 1.00D-05. + RLE energy= -0.1587436981 + E3= -0.20287038D-01 EROMP3= -0.40380308325D+02 + E4(SDQ)= -0.28151149D-02 ROMP4(SDQ)= -0.40383123440D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15870213 E(Corr)= -40.357410999 + NORM(A)= 0.10259414D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8982581D-01 conv= 1.00D-05. + RLE energy= -0.1613051492 + DE(Corr)= -0.17865573 E(CORR)= -40.377364595 Delta=-2.00D-02 + NORM(A)= 0.10267927D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7246308D-01 conv= 1.00D-05. + RLE energy= -0.1785222638 + DE(Corr)= -0.17922633 E(CORR)= -40.377935197 Delta=-5.71D-04 + NORM(A)= 0.10335371D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0282765D-02 conv= 1.00D-05. + RLE energy= -0.1851348041 + DE(Corr)= -0.18323316 E(CORR)= -40.381942026 Delta=-4.01D-03 + NORM(A)= 0.10367147D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.2593824D-03 conv= 1.00D-05. + RLE energy= -0.1854281116 + DE(Corr)= -0.18490155 E(CORR)= -40.383610417 Delta=-1.67D-03 + NORM(A)= 0.10368752D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.2676988D-03 conv= 1.00D-05. + RLE energy= -0.1848374256 + DE(Corr)= -0.18497639 E(CORR)= -40.383685254 Delta=-7.48D-05 + NORM(A)= 0.10365922D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1366421D-04 conv= 1.00D-05. + RLE energy= -0.1848403279 + DE(Corr)= -0.18483925 E(CORR)= -40.383548121 Delta= 1.37D-04 + NORM(A)= 0.10365934D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9588572D-05 conv= 1.00D-05. + RLE energy= -0.1848398142 + DE(Corr)= -0.18483987 E(CORR)= -40.383548737 Delta=-6.16D-07 + NORM(A)= 0.10365932D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.5105673D-06 conv= 1.00D-05. + RLE energy= -0.1848397918 + DE(Corr)= -0.18483978 E(CORR)= -40.383548650 Delta= 8.73D-08 + NORM(A)= 0.10365932D+01 + CI/CC converged in 9 iterations to DelEn= 8.73D-08 Conv= 1.00D-07 ErrA1= 3.51D-06 Conv= 1.00D-05 + Largest amplitude= 2.52D-02 + Time for triples= 12.27 seconds. + T4(CCSD)= -0.38048756D-02 + T5(CCSD)= 0.88007025D-04 + CCSD(T)= -0.40387265518D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:49:27 2019, MaxMem= 33554432 cpu: 14.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210 + Alpha virt. eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957 + Alpha virt. eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824 + Alpha virt. eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437 + Alpha virt. eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166 + Alpha virt. eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029 + Alpha virt. eigenvalues -- 2.74328 2.79018 2.79018 2.79018 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210 + 1 1 C 1S 0.99729 -0.18797 0.00000 0.00000 0.00000 + 2 2S 0.01853 0.36381 0.00000 0.00000 0.00000 + 3 3S -0.00818 0.23870 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.42306 0.00000 + 5 4PY 0.00000 0.00000 0.42306 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.42306 + 7 5PX 0.00000 0.00000 0.00000 0.19806 0.00000 + 8 5PY 0.00000 0.00000 0.19806 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.19806 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.02701 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.02701 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.02701 + 15 2 H 1S 0.00000 0.18454 0.22441 0.22441 0.22441 + 16 2S 0.00123 0.02853 0.09393 0.09393 0.09393 + 17 3PX 0.00025 -0.01508 -0.01184 0.00121 -0.01184 + 18 3PY 0.00025 -0.01508 0.00121 -0.01184 -0.01184 + 19 3PZ 0.00025 -0.01508 -0.01184 -0.01184 0.00121 + 20 3 H 1S 0.00000 0.18454 -0.22441 -0.22441 0.22441 + 21 2S 0.00123 0.02853 -0.09393 -0.09393 0.09393 + 22 3PX -0.00025 0.01508 -0.01184 0.00121 0.01184 + 23 3PY -0.00025 0.01508 0.00121 -0.01184 0.01184 + 24 3PZ 0.00025 -0.01508 0.01184 0.01184 0.00121 + 25 4 H 1S 0.00000 0.18454 -0.22441 0.22441 -0.22441 + 26 2S 0.00123 0.02853 -0.09393 0.09393 -0.09393 + 27 3PX 0.00025 -0.01508 0.01184 0.00121 0.01184 + 28 3PY -0.00025 0.01508 0.00121 0.01184 -0.01184 + 29 3PZ -0.00025 0.01508 -0.01184 0.01184 0.00121 + 30 5 H 1S 0.00000 0.18454 0.22441 -0.22441 -0.22441 + 31 2S 0.00123 0.02853 0.09393 -0.09393 -0.09393 + 32 3PX -0.00025 0.01508 0.01184 0.00121 -0.01184 + 33 3PY 0.00025 -0.01508 0.00121 0.01184 0.01184 + 34 3PZ -0.00025 0.01508 0.01184 -0.01184 0.00121 + 6 7 8 9 10 + (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957 + 1 1 C 1S -0.12926 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.07236 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.34949 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.29834 0.00000 0.00000 + 5 4PY 0.00000 0.29834 0.00000 0.00000 -0.30302 + 6 4PZ 0.00000 0.00000 0.00000 0.29834 0.00000 + 7 5PX 0.00000 0.00000 1.41251 0.00000 0.00000 + 8 5PY 0.00000 1.41251 0.00000 0.00000 1.20957 + 9 5PZ 0.00000 0.00000 0.00000 1.41251 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.02324 0.00000 0.00000 -0.12569 + 12 6D-1 0.00000 0.00000 0.02324 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.02324 0.00000 + 15 2 H 1S -0.01092 -0.02930 -0.02930 -0.02930 -0.47941 + 16 2S -0.84729 -1.30541 -1.30541 -1.30541 0.04142 + 17 3PX 0.00796 0.01033 0.01028 0.01033 -0.01571 + 18 3PY 0.00796 0.01028 0.01033 0.01033 0.01583 + 19 3PZ 0.00796 0.01033 0.01033 0.01028 -0.01571 + 20 3 H 1S -0.01092 0.02930 0.02930 -0.02930 0.47941 + 21 2S -0.84729 1.30541 1.30541 -1.30541 -0.04142 + 22 3PX -0.00796 0.01033 0.01028 -0.01033 -0.01571 + 23 3PY -0.00796 0.01028 0.01033 -0.01033 0.01583 + 24 3PZ 0.00796 -0.01033 -0.01033 0.01028 0.01571 + 25 4 H 1S -0.01092 0.02930 -0.02930 0.02930 0.47941 + 26 2S -0.84729 1.30541 -1.30541 1.30541 -0.04142 + 27 3PX 0.00796 -0.01033 0.01028 -0.01033 0.01571 + 28 3PY -0.00796 0.01028 -0.01033 0.01033 0.01583 + 29 3PZ -0.00796 0.01033 -0.01033 0.01028 -0.01571 + 30 5 H 1S -0.01092 -0.02930 0.02930 0.02930 -0.47941 + 31 2S -0.84729 -1.30541 1.30541 1.30541 0.04142 + 32 3PX -0.00796 -0.01033 0.01028 0.01033 0.01571 + 33 3PY 0.00796 0.01028 -0.01033 -0.01033 0.01583 + 34 3PZ -0.00796 -0.01033 0.01033 0.01028 0.01571 + 11 12 13 14 15 + (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.30302 0.00000 0.00000 -0.83958 + 5 4PY 0.00000 0.00000 -0.83958 0.00000 0.00000 + 6 4PZ -0.30302 0.00000 0.00000 -0.83958 0.00000 + 7 5PX 0.00000 1.20957 0.00000 0.00000 1.72164 + 8 5PY 0.00000 0.00000 1.72164 0.00000 0.00000 + 9 5PZ 1.20957 0.00000 0.00000 1.72164 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.33844 0.00000 0.00000 + 12 6D-1 0.00000 -0.12569 0.00000 0.00000 0.33844 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 -0.12569 0.00000 0.00000 0.33844 0.00000 + 15 2 H 1S -0.47941 -0.47941 0.20253 0.20253 0.20253 + 16 2S 0.04142 0.04142 -1.04177 -1.04177 -1.04177 + 17 3PX -0.01571 0.01583 0.12619 0.12619 0.04885 + 18 3PY -0.01571 -0.01571 0.04885 0.12619 0.12619 + 19 3PZ 0.01583 -0.01571 0.12619 0.04885 0.12619 + 20 3 H 1S -0.47941 0.47941 -0.20253 0.20253 -0.20253 + 21 2S 0.04142 -0.04142 1.04177 -1.04177 1.04177 + 22 3PX 0.01571 0.01583 0.12619 -0.12619 0.04885 + 23 3PY 0.01571 -0.01571 0.04885 -0.12619 0.12619 + 24 3PZ 0.01583 0.01571 -0.12619 0.04885 -0.12619 + 25 4 H 1S 0.47941 -0.47941 -0.20253 -0.20253 0.20253 + 26 2S -0.04142 0.04142 1.04177 1.04177 -1.04177 + 27 3PX 0.01571 0.01583 -0.12619 -0.12619 0.04885 + 28 3PY -0.01571 0.01571 0.04885 0.12619 -0.12619 + 29 3PZ 0.01583 0.01571 0.12619 0.04885 -0.12619 + 30 5 H 1S 0.47941 0.47941 0.20253 -0.20253 -0.20253 + 31 2S -0.04142 -0.04142 -1.04177 1.04177 1.04177 + 32 3PX -0.01571 0.01583 -0.12619 0.12619 0.04885 + 33 3PY 0.01571 0.01571 0.04885 -0.12619 -0.12619 + 34 3PZ 0.01583 -0.01571 -0.12619 0.04885 0.12619 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (A1)--V (T1)--V + Eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437 + 1 1 C 1S 0.08980 0.00000 0.00000 -0.10555 0.00000 + 2 2S -0.82308 0.00000 0.00000 -1.83356 0.00000 + 3 3S 1.24338 0.00000 0.00000 4.95135 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.50962 -0.15130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.15130 0.50962 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 16 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 + 17 3PX 0.10748 -0.05087 0.21246 0.03336 0.00000 + 18 3PY 0.10748 -0.15856 -0.15028 0.03336 0.36915 + 19 3PZ 0.10748 0.20943 -0.06218 0.03336 -0.36915 + 20 3 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 21 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 + 22 3PX -0.10748 0.05087 -0.21246 -0.03336 0.00000 + 23 3PY -0.10748 0.15856 0.15028 -0.03336 0.36915 + 24 3PZ 0.10748 0.20943 -0.06218 0.03336 0.36915 + 25 4 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 26 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 + 27 3PX 0.10748 -0.05087 0.21246 0.03336 0.00000 + 28 3PY -0.10748 0.15856 0.15028 -0.03336 -0.36915 + 29 3PZ -0.10748 -0.20943 0.06218 -0.03336 0.36915 + 30 5 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 31 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 + 32 3PX -0.10748 0.05087 -0.21246 -0.03336 0.00000 + 33 3PY 0.10748 -0.15856 -0.15028 0.03336 -0.36915 + 34 3PZ -0.10748 -0.20943 0.06218 -0.03336 -0.36915 + 21 22 23 24 25 + (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 -0.05528 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.05528 + 6 4PZ 0.00000 0.00000 0.00000 -0.05528 0.00000 + 7 5PX 0.00000 0.00000 1.00004 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 1.00004 + 9 5PZ 0.00000 0.00000 0.00000 1.00004 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.66196 + 12 6D-1 0.00000 0.00000 0.66196 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.66196 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.45958 -0.45958 -0.45958 + 16 2S 0.00000 0.00000 -0.07550 -0.07550 -0.07550 + 17 3PX 0.36915 0.36915 -0.36903 -0.01309 -0.01309 + 18 3PY 0.00000 -0.36915 -0.01309 -0.01309 -0.36903 + 19 3PZ -0.36915 0.00000 -0.01309 -0.36903 -0.01309 + 20 3 H 1S 0.00000 0.00000 0.45958 -0.45958 0.45958 + 21 2S 0.00000 0.00000 0.07550 -0.07550 0.07550 + 22 3PX 0.36915 -0.36915 -0.36903 0.01309 -0.01309 + 23 3PY 0.00000 0.36915 -0.01309 0.01309 -0.36903 + 24 3PZ 0.36915 0.00000 0.01309 -0.36903 0.01309 + 25 4 H 1S 0.00000 0.00000 -0.45958 0.45958 0.45958 + 26 2S 0.00000 0.00000 -0.07550 0.07550 0.07550 + 27 3PX -0.36915 -0.36915 -0.36903 0.01309 0.01309 + 28 3PY 0.00000 -0.36915 0.01309 -0.01309 -0.36903 + 29 3PZ -0.36915 0.00000 0.01309 -0.36903 -0.01309 + 30 5 H 1S 0.00000 0.00000 0.45958 0.45958 -0.45958 + 31 2S 0.00000 0.00000 0.07550 0.07550 -0.07550 + 32 3PX -0.36915 0.36915 -0.36903 -0.01309 0.01309 + 33 3PY 0.00000 0.36915 0.01309 0.01309 -0.36903 + 34 3PZ 0.36915 0.00000 -0.01309 -0.36903 0.01309 + 26 27 28 29 30 + (T2)--V (T2)--V (T2)--V (E)--V (E)--V + Eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 -0.26321 0.00000 0.00000 + 5 4PY 0.00000 -0.26321 0.00000 0.00000 0.00000 + 6 4PZ -0.26321 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.68292 0.00000 0.00000 + 8 5PY 0.00000 -0.68292 0.00000 0.00000 0.00000 + 9 5PZ -0.68292 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 1.22386 -0.51201 + 11 6D+1 0.00000 0.82591 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.82591 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.51201 1.22386 + 14 6D-2 0.82591 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.11304 -0.11304 -0.11304 0.00000 0.00000 + 16 2S 0.32517 0.32517 0.32517 0.00000 0.00000 + 17 3PX -0.29739 -0.29739 0.41898 0.06678 -0.52144 + 18 3PY -0.29739 0.41898 -0.29739 0.41819 0.31855 + 19 3PZ 0.41898 -0.29739 -0.29739 -0.48496 0.20289 + 20 3 H 1S -0.11304 0.11304 0.11304 0.00000 0.00000 + 21 2S 0.32517 -0.32517 -0.32517 0.00000 0.00000 + 22 3PX 0.29739 -0.29739 0.41898 -0.06678 0.52144 + 23 3PY 0.29739 0.41898 -0.29739 -0.41819 -0.31855 + 24 3PZ 0.41898 0.29739 0.29739 -0.48496 0.20289 + 25 4 H 1S 0.11304 0.11304 -0.11304 0.00000 0.00000 + 26 2S -0.32517 -0.32517 0.32517 0.00000 0.00000 + 27 3PX 0.29739 0.29739 0.41898 0.06678 -0.52144 + 28 3PY -0.29739 0.41898 0.29739 -0.41819 -0.31855 + 29 3PZ 0.41898 -0.29739 0.29739 0.48496 -0.20289 + 30 5 H 1S 0.11304 -0.11304 0.11304 0.00000 0.00000 + 31 2S -0.32517 0.32517 -0.32517 0.00000 0.00000 + 32 3PX -0.29739 0.29739 0.41898 -0.06678 0.52144 + 33 3PY 0.29739 0.41898 0.29739 0.41819 0.31855 + 34 3PZ 0.41898 0.29739 -0.29739 0.48496 -0.20289 + 31 32 33 34 + (A1)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 2.74328 2.79018 2.79018 2.79018 + 1 1 C 1S -0.05090 0.00000 0.00000 0.00000 + 2 2S 1.52281 0.00000 0.00000 0.00000 + 3 3S 1.60970 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 1.39260 + 5 4PY 0.00000 0.00000 1.39260 0.00000 + 6 4PZ 0.00000 1.39260 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.93997 + 8 5PY 0.00000 0.00000 0.93997 0.00000 + 9 5PZ 0.00000 0.93997 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 1.40410 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.40410 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 1.40410 0.00000 0.00000 + 15 2 H 1S -0.62838 -0.90538 -0.90538 -0.90538 + 16 2S -0.28931 -0.41275 -0.41275 -0.41275 + 17 3PX 0.46649 0.46710 0.46710 0.50395 + 18 3PY 0.46649 0.46710 0.50395 0.46710 + 19 3PZ 0.46649 0.50395 0.46710 0.46710 + 20 3 H 1S -0.62838 -0.90538 0.90538 0.90538 + 21 2S -0.28931 -0.41275 0.41275 0.41275 + 22 3PX -0.46649 -0.46710 0.46710 0.50395 + 23 3PY -0.46649 -0.46710 0.50395 0.46710 + 24 3PZ 0.46649 0.50395 -0.46710 -0.46710 + 25 4 H 1S -0.62838 0.90538 0.90538 -0.90538 + 26 2S -0.28931 0.41275 0.41275 -0.41275 + 27 3PX 0.46649 -0.46710 -0.46710 0.50395 + 28 3PY -0.46649 0.46710 0.50395 -0.46710 + 29 3PZ -0.46649 0.50395 0.46710 -0.46710 + 30 5 H 1S -0.62838 0.90538 -0.90538 0.90538 + 31 2S -0.28931 0.41275 -0.41275 0.41275 + 32 3PX -0.46649 0.46710 -0.46710 0.50395 + 33 3PY 0.46649 -0.46710 0.50395 -0.46710 + 34 3PZ -0.46649 0.50395 -0.46710 0.46710 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02992 + 2 2S -0.04990 0.13270 + 3 3S -0.05303 0.08669 0.05704 + 4 4PX 0.00000 0.00000 0.00000 0.17898 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.17898 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08379 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08379 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.01143 + 12 6D-1 0.00000 0.00000 0.00000 0.01143 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03469 0.06714 0.04405 0.09494 0.09494 + 16 2S -0.00414 0.01040 0.00680 0.03974 0.03974 + 17 3PX 0.00309 -0.00548 -0.00360 0.00051 -0.00501 + 18 3PY 0.00309 -0.00548 -0.00360 -0.00501 0.00051 + 19 3PZ 0.00309 -0.00548 -0.00360 -0.00501 -0.00501 + 20 3 H 1S -0.03469 0.06714 0.04405 -0.09494 -0.09494 + 21 2S -0.00414 0.01040 0.00680 -0.03974 -0.03974 + 22 3PX -0.00309 0.00548 0.00360 0.00051 -0.00501 + 23 3PY -0.00309 0.00548 0.00360 -0.00501 0.00051 + 24 3PZ 0.00309 -0.00548 -0.00360 0.00501 0.00501 + 25 4 H 1S -0.03469 0.06714 0.04405 0.09494 -0.09494 + 26 2S -0.00414 0.01040 0.00680 0.03974 -0.03974 + 27 3PX 0.00309 -0.00548 -0.00360 0.00051 0.00501 + 28 3PY -0.00309 0.00548 0.00360 0.00501 0.00051 + 29 3PZ -0.00309 0.00548 0.00360 0.00501 -0.00501 + 30 5 H 1S -0.03469 0.06714 0.04405 -0.09494 0.09494 + 31 2S -0.00414 0.01040 0.00680 -0.03974 0.03974 + 32 3PX -0.00309 0.00548 0.00360 0.00051 0.00501 + 33 3PY 0.00309 -0.00548 -0.00360 0.00501 0.00051 + 34 3PZ -0.00309 0.00548 0.00360 -0.00501 0.00501 + 6 7 8 9 10 + 6 4PZ 0.17898 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 0.00000 0.03923 + 9 5PZ 0.08379 0.00000 0.00000 0.03923 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00535 0.00000 0.00000 + 12 6D-1 0.00000 0.00535 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.01143 0.00000 0.00000 0.00535 0.00000 + 15 2 H 1S 0.09494 0.04445 0.04445 0.04445 0.00000 + 16 2S 0.03974 0.01860 0.01860 0.01860 0.00000 + 17 3PX -0.00501 0.00024 -0.00235 -0.00235 0.00000 + 18 3PY -0.00501 -0.00235 0.00024 -0.00235 0.00000 + 19 3PZ 0.00051 -0.00235 -0.00235 0.00024 0.00000 + 20 3 H 1S 0.09494 -0.04445 -0.04445 0.04445 0.00000 + 21 2S 0.03974 -0.01860 -0.01860 0.01860 0.00000 + 22 3PX 0.00501 0.00024 -0.00235 0.00235 0.00000 + 23 3PY 0.00501 -0.00235 0.00024 0.00235 0.00000 + 24 3PZ 0.00051 0.00235 0.00235 0.00024 0.00000 + 25 4 H 1S -0.09494 0.04445 -0.04445 -0.04445 0.00000 + 26 2S -0.03974 0.01860 -0.01860 -0.01860 0.00000 + 27 3PX 0.00501 0.00024 0.00235 0.00235 0.00000 + 28 3PY -0.00501 0.00235 0.00024 -0.00235 0.00000 + 29 3PZ 0.00051 0.00235 -0.00235 0.00024 0.00000 + 30 5 H 1S -0.09494 -0.04445 0.04445 -0.04445 0.00000 + 31 2S -0.03974 -0.01860 0.01860 -0.01860 0.00000 + 32 3PX -0.00501 0.00024 0.00235 -0.00235 0.00000 + 33 3PY 0.00501 0.00235 0.00024 0.00235 0.00000 + 34 3PZ 0.00051 -0.00235 0.00235 0.00024 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00073 + 12 6D-1 0.00000 0.00073 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00073 + 15 2 H 1S 0.00606 0.00606 0.00000 0.00606 0.18513 + 16 2S 0.00254 0.00254 0.00000 0.00254 0.06850 + 17 3PX -0.00032 0.00003 0.00000 -0.00032 -0.00783 + 18 3PY 0.00003 -0.00032 0.00000 -0.00032 -0.00783 + 19 3PZ -0.00032 -0.00032 0.00000 0.00003 -0.00783 + 20 3 H 1S -0.00606 -0.00606 0.00000 0.00606 -0.01631 + 21 2S -0.00254 -0.00254 0.00000 0.00254 -0.01581 + 22 3PX -0.00032 0.00003 0.00000 0.00032 0.00306 + 23 3PY 0.00003 -0.00032 0.00000 0.00032 0.00306 + 24 3PZ 0.00032 0.00032 0.00000 0.00003 0.00280 + 25 4 H 1S -0.00606 0.00606 0.00000 -0.00606 -0.01631 + 26 2S -0.00254 0.00254 0.00000 -0.00254 -0.01581 + 27 3PX 0.00032 0.00003 0.00000 0.00032 0.00280 + 28 3PY 0.00003 0.00032 0.00000 -0.00032 0.00306 + 29 3PZ -0.00032 0.00032 0.00000 0.00003 0.00306 + 30 5 H 1S 0.00606 -0.00606 0.00000 -0.00606 -0.01631 + 31 2S 0.00254 -0.00254 0.00000 -0.00254 -0.01581 + 32 3PX 0.00032 0.00003 0.00000 -0.00032 0.00306 + 33 3PY 0.00003 0.00032 0.00000 0.00032 0.00280 + 34 3PZ 0.00032 -0.00032 0.00000 0.00003 0.00306 + 16 17 18 19 20 + 16 2S 0.02728 + 17 3PX -0.00254 0.00051 + 18 3PY -0.00254 0.00034 0.00051 + 19 3PZ -0.00254 0.00034 0.00034 0.00051 + 20 3 H 1S -0.01581 -0.00306 -0.00306 0.00280 0.18513 + 21 2S -0.00801 -0.00054 -0.00054 0.00191 0.06850 + 22 3PX 0.00054 -0.00023 -0.00040 -0.00009 0.00783 + 23 3PY 0.00054 -0.00040 -0.00023 -0.00009 0.00783 + 24 3PZ 0.00191 0.00009 0.00009 -0.00005 -0.00783 + 25 4 H 1S -0.01581 0.00280 -0.00306 -0.00306 -0.01631 + 26 2S -0.00801 0.00191 -0.00054 -0.00054 -0.01581 + 27 3PX 0.00191 -0.00005 0.00009 0.00009 -0.00306 + 28 3PY 0.00054 -0.00009 -0.00023 -0.00040 -0.00280 + 29 3PZ 0.00054 -0.00009 -0.00040 -0.00023 0.00306 + 30 5 H 1S -0.01581 -0.00306 0.00280 -0.00306 -0.01631 + 31 2S -0.00801 -0.00054 0.00191 -0.00054 -0.01581 + 32 3PX 0.00054 -0.00023 -0.00009 -0.00040 -0.00280 + 33 3PY 0.00191 0.00009 -0.00005 0.00009 -0.00306 + 34 3PZ 0.00054 -0.00040 -0.00009 -0.00023 0.00306 + 21 22 23 24 25 + 21 2S 0.02728 + 22 3PX 0.00254 0.00051 + 23 3PY 0.00254 0.00034 0.00051 + 24 3PZ -0.00254 -0.00034 -0.00034 0.00051 + 25 4 H 1S -0.01581 0.00306 -0.00280 -0.00306 0.18513 + 26 2S -0.00801 0.00054 -0.00191 -0.00054 0.06850 + 27 3PX -0.00054 -0.00023 -0.00009 0.00040 -0.00783 + 28 3PY -0.00191 0.00009 -0.00005 -0.00009 0.00783 + 29 3PZ 0.00054 0.00040 0.00009 -0.00023 0.00783 + 30 5 H 1S -0.01581 -0.00280 0.00306 -0.00306 -0.01631 + 31 2S -0.00801 -0.00191 0.00054 -0.00054 -0.01581 + 32 3PX -0.00191 -0.00005 0.00009 -0.00009 0.00306 + 33 3PY -0.00054 -0.00009 -0.00023 0.00040 -0.00306 + 34 3PZ 0.00054 0.00009 0.00040 -0.00023 -0.00280 + 26 27 28 29 30 + 26 2S 0.02728 + 27 3PX -0.00254 0.00051 + 28 3PY 0.00254 -0.00034 0.00051 + 29 3PZ 0.00254 -0.00034 0.00034 0.00051 + 30 5 H 1S -0.01581 -0.00306 0.00306 -0.00280 0.18513 + 31 2S -0.00801 -0.00054 0.00054 -0.00191 0.06850 + 32 3PX 0.00054 -0.00023 0.00040 0.00009 0.00783 + 33 3PY -0.00054 0.00040 -0.00023 -0.00009 -0.00783 + 34 3PZ -0.00191 -0.00009 0.00009 -0.00005 0.00783 + 31 32 33 34 + 31 2S 0.02728 + 32 3PX 0.00254 0.00051 + 33 3PY -0.00254 -0.00034 0.00051 + 34 3PZ 0.00254 0.00034 -0.00034 0.00051 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02992 + 2 2S -0.04990 0.13270 + 3 3S -0.05303 0.08669 0.05704 + 4 4PX 0.00000 0.00000 0.00000 0.17898 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.17898 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08379 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08379 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.01143 + 12 6D-1 0.00000 0.00000 0.00000 0.01143 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03469 0.06714 0.04405 0.09494 0.09494 + 16 2S -0.00414 0.01040 0.00680 0.03974 0.03974 + 17 3PX 0.00309 -0.00548 -0.00360 0.00051 -0.00501 + 18 3PY 0.00309 -0.00548 -0.00360 -0.00501 0.00051 + 19 3PZ 0.00309 -0.00548 -0.00360 -0.00501 -0.00501 + 20 3 H 1S -0.03469 0.06714 0.04405 -0.09494 -0.09494 + 21 2S -0.00414 0.01040 0.00680 -0.03974 -0.03974 + 22 3PX -0.00309 0.00548 0.00360 0.00051 -0.00501 + 23 3PY -0.00309 0.00548 0.00360 -0.00501 0.00051 + 24 3PZ 0.00309 -0.00548 -0.00360 0.00501 0.00501 + 25 4 H 1S -0.03469 0.06714 0.04405 0.09494 -0.09494 + 26 2S -0.00414 0.01040 0.00680 0.03974 -0.03974 + 27 3PX 0.00309 -0.00548 -0.00360 0.00051 0.00501 + 28 3PY -0.00309 0.00548 0.00360 0.00501 0.00051 + 29 3PZ -0.00309 0.00548 0.00360 0.00501 -0.00501 + 30 5 H 1S -0.03469 0.06714 0.04405 -0.09494 0.09494 + 31 2S -0.00414 0.01040 0.00680 -0.03974 0.03974 + 32 3PX -0.00309 0.00548 0.00360 0.00051 0.00501 + 33 3PY 0.00309 -0.00548 -0.00360 0.00501 0.00051 + 34 3PZ -0.00309 0.00548 0.00360 -0.00501 0.00501 + 6 7 8 9 10 + 6 4PZ 0.17898 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 0.00000 0.03923 + 9 5PZ 0.08379 0.00000 0.00000 0.03923 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00535 0.00000 0.00000 + 12 6D-1 0.00000 0.00535 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.01143 0.00000 0.00000 0.00535 0.00000 + 15 2 H 1S 0.09494 0.04445 0.04445 0.04445 0.00000 + 16 2S 0.03974 0.01860 0.01860 0.01860 0.00000 + 17 3PX -0.00501 0.00024 -0.00235 -0.00235 0.00000 + 18 3PY -0.00501 -0.00235 0.00024 -0.00235 0.00000 + 19 3PZ 0.00051 -0.00235 -0.00235 0.00024 0.00000 + 20 3 H 1S 0.09494 -0.04445 -0.04445 0.04445 0.00000 + 21 2S 0.03974 -0.01860 -0.01860 0.01860 0.00000 + 22 3PX 0.00501 0.00024 -0.00235 0.00235 0.00000 + 23 3PY 0.00501 -0.00235 0.00024 0.00235 0.00000 + 24 3PZ 0.00051 0.00235 0.00235 0.00024 0.00000 + 25 4 H 1S -0.09494 0.04445 -0.04445 -0.04445 0.00000 + 26 2S -0.03974 0.01860 -0.01860 -0.01860 0.00000 + 27 3PX 0.00501 0.00024 0.00235 0.00235 0.00000 + 28 3PY -0.00501 0.00235 0.00024 -0.00235 0.00000 + 29 3PZ 0.00051 0.00235 -0.00235 0.00024 0.00000 + 30 5 H 1S -0.09494 -0.04445 0.04445 -0.04445 0.00000 + 31 2S -0.03974 -0.01860 0.01860 -0.01860 0.00000 + 32 3PX -0.00501 0.00024 0.00235 -0.00235 0.00000 + 33 3PY 0.00501 0.00235 0.00024 0.00235 0.00000 + 34 3PZ 0.00051 -0.00235 0.00235 0.00024 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00073 + 12 6D-1 0.00000 0.00073 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00073 + 15 2 H 1S 0.00606 0.00606 0.00000 0.00606 0.18513 + 16 2S 0.00254 0.00254 0.00000 0.00254 0.06850 + 17 3PX -0.00032 0.00003 0.00000 -0.00032 -0.00783 + 18 3PY 0.00003 -0.00032 0.00000 -0.00032 -0.00783 + 19 3PZ -0.00032 -0.00032 0.00000 0.00003 -0.00783 + 20 3 H 1S -0.00606 -0.00606 0.00000 0.00606 -0.01631 + 21 2S -0.00254 -0.00254 0.00000 0.00254 -0.01581 + 22 3PX -0.00032 0.00003 0.00000 0.00032 0.00306 + 23 3PY 0.00003 -0.00032 0.00000 0.00032 0.00306 + 24 3PZ 0.00032 0.00032 0.00000 0.00003 0.00280 + 25 4 H 1S -0.00606 0.00606 0.00000 -0.00606 -0.01631 + 26 2S -0.00254 0.00254 0.00000 -0.00254 -0.01581 + 27 3PX 0.00032 0.00003 0.00000 0.00032 0.00280 + 28 3PY 0.00003 0.00032 0.00000 -0.00032 0.00306 + 29 3PZ -0.00032 0.00032 0.00000 0.00003 0.00306 + 30 5 H 1S 0.00606 -0.00606 0.00000 -0.00606 -0.01631 + 31 2S 0.00254 -0.00254 0.00000 -0.00254 -0.01581 + 32 3PX 0.00032 0.00003 0.00000 -0.00032 0.00306 + 33 3PY 0.00003 0.00032 0.00000 0.00032 0.00280 + 34 3PZ 0.00032 -0.00032 0.00000 0.00003 0.00306 + 16 17 18 19 20 + 16 2S 0.02728 + 17 3PX -0.00254 0.00051 + 18 3PY -0.00254 0.00034 0.00051 + 19 3PZ -0.00254 0.00034 0.00034 0.00051 + 20 3 H 1S -0.01581 -0.00306 -0.00306 0.00280 0.18513 + 21 2S -0.00801 -0.00054 -0.00054 0.00191 0.06850 + 22 3PX 0.00054 -0.00023 -0.00040 -0.00009 0.00783 + 23 3PY 0.00054 -0.00040 -0.00023 -0.00009 0.00783 + 24 3PZ 0.00191 0.00009 0.00009 -0.00005 -0.00783 + 25 4 H 1S -0.01581 0.00280 -0.00306 -0.00306 -0.01631 + 26 2S -0.00801 0.00191 -0.00054 -0.00054 -0.01581 + 27 3PX 0.00191 -0.00005 0.00009 0.00009 -0.00306 + 28 3PY 0.00054 -0.00009 -0.00023 -0.00040 -0.00280 + 29 3PZ 0.00054 -0.00009 -0.00040 -0.00023 0.00306 + 30 5 H 1S -0.01581 -0.00306 0.00280 -0.00306 -0.01631 + 31 2S -0.00801 -0.00054 0.00191 -0.00054 -0.01581 + 32 3PX 0.00054 -0.00023 -0.00009 -0.00040 -0.00280 + 33 3PY 0.00191 0.00009 -0.00005 0.00009 -0.00306 + 34 3PZ 0.00054 -0.00040 -0.00009 -0.00023 0.00306 + 21 22 23 24 25 + 21 2S 0.02728 + 22 3PX 0.00254 0.00051 + 23 3PY 0.00254 0.00034 0.00051 + 24 3PZ -0.00254 -0.00034 -0.00034 0.00051 + 25 4 H 1S -0.01581 0.00306 -0.00280 -0.00306 0.18513 + 26 2S -0.00801 0.00054 -0.00191 -0.00054 0.06850 + 27 3PX -0.00054 -0.00023 -0.00009 0.00040 -0.00783 + 28 3PY -0.00191 0.00009 -0.00005 -0.00009 0.00783 + 29 3PZ 0.00054 0.00040 0.00009 -0.00023 0.00783 + 30 5 H 1S -0.01581 -0.00280 0.00306 -0.00306 -0.01631 + 31 2S -0.00801 -0.00191 0.00054 -0.00054 -0.01581 + 32 3PX -0.00191 -0.00005 0.00009 -0.00009 0.00306 + 33 3PY -0.00054 -0.00009 -0.00023 0.00040 -0.00306 + 34 3PZ 0.00054 0.00009 0.00040 -0.00023 -0.00280 + 26 27 28 29 30 + 26 2S 0.02728 + 27 3PX -0.00254 0.00051 + 28 3PY 0.00254 -0.00034 0.00051 + 29 3PZ 0.00254 -0.00034 0.00034 0.00051 + 30 5 H 1S -0.01581 -0.00306 0.00306 -0.00280 0.18513 + 31 2S -0.00801 -0.00054 0.00054 -0.00191 0.06850 + 32 3PX 0.00054 -0.00023 0.00040 0.00009 0.00783 + 33 3PY -0.00054 0.00040 -0.00023 -0.00009 -0.00783 + 34 3PZ -0.00191 -0.00009 0.00009 -0.00005 0.00783 + 31 32 33 34 + 31 2S 0.02728 + 32 3PX 0.00254 0.00051 + 33 3PY -0.00254 -0.00034 0.00051 + 34 3PZ 0.00254 0.00034 -0.00034 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05985 + 2 2S -0.02057 0.26540 + 3 3S -0.01905 0.13877 0.11409 + 4 4PX 0.00000 0.00000 0.00000 0.35796 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.35796 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08895 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08895 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 16 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 17 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 18 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 19 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 20 3 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 21 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 22 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 23 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 24 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 25 4 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 26 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 27 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 28 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 29 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 30 5 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 31 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 32 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 33 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 34 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 6 7 8 9 10 + 6 4PZ 0.35796 + 7 5PX 0.00000 0.07846 + 8 5PY 0.00000 0.00000 0.07846 + 9 5PZ 0.08895 0.00000 0.00000 0.07846 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 16 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 17 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 18 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 19 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 20 3 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 21 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 22 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 23 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 24 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 25 4 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 26 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 27 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 28 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 29 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 30 5 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 31 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 32 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 33 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 34 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00146 + 12 6D-1 0.00000 0.00146 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00146 + 15 2 H 1S 0.00283 0.00283 0.00000 0.00283 0.37027 + 16 2S 0.00023 0.00023 0.00000 0.00023 0.09383 + 17 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 18 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 19 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 20 3 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 21 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 22 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 23 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 24 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 25 4 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 26 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 27 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 28 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 29 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 30 5 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 31 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 32 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 33 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 34 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 16 17 18 19 20 + 16 2S 0.05457 + 17 3PX 0.00000 0.00102 + 18 3PY 0.00000 0.00000 0.00102 + 19 3PZ 0.00000 0.00000 0.00000 0.00102 + 20 3 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027 + 21 2S -0.00801 0.00011 0.00011 0.00000 0.09383 + 22 3PX 0.00011 0.00002 0.00005 0.00000 0.00000 + 23 3PY 0.00011 0.00005 0.00002 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187 + 26 2S -0.00801 0.00000 0.00011 0.00011 -0.00714 + 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00033 + 28 3PY 0.00011 0.00000 0.00002 0.00005 0.00000 + 29 3PZ 0.00011 0.00000 0.00005 0.00002 0.00033 + 30 5 H 1S -0.00714 0.00033 0.00000 0.00033 -0.00187 + 31 2S -0.00801 0.00011 0.00000 0.00011 -0.00714 + 32 3PX 0.00011 0.00002 0.00000 0.00005 0.00000 + 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00033 + 34 3PZ 0.00011 0.00005 0.00000 0.00002 0.00033 + 21 22 23 24 25 + 21 2S 0.05457 + 22 3PX 0.00000 0.00102 + 23 3PY 0.00000 0.00000 0.00102 + 24 3PZ 0.00000 0.00000 0.00000 0.00102 + 25 4 H 1S -0.00714 0.00033 0.00000 0.00033 0.37027 + 26 2S -0.00801 0.00011 0.00000 0.00011 0.09383 + 27 3PX 0.00011 0.00002 0.00000 0.00005 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00011 0.00005 0.00000 0.00002 0.00000 + 30 5 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187 + 31 2S -0.00801 0.00000 0.00011 0.00011 -0.00714 + 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00033 + 33 3PY 0.00011 0.00000 0.00002 0.00005 0.00033 + 34 3PZ 0.00011 0.00000 0.00005 0.00002 0.00000 + 26 27 28 29 30 + 26 2S 0.05457 + 27 3PX 0.00000 0.00102 + 28 3PY 0.00000 0.00000 0.00102 + 29 3PZ 0.00000 0.00000 0.00000 0.00102 + 30 5 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027 + 31 2S -0.00801 0.00011 0.00011 0.00000 0.09383 + 32 3PX 0.00011 0.00002 0.00005 0.00000 0.00000 + 33 3PY 0.00011 0.00005 0.00002 0.00000 0.00000 + 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 2S 0.05457 + 32 3PX 0.00000 0.00102 + 33 3PY 0.00000 0.00000 0.00102 + 34 3PZ 0.00000 0.00000 0.00000 0.00102 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99856 0.99928 0.99928 0.00000 + 2 2S 0.63477 0.31738 0.31738 0.00000 + 3 3S 0.44752 0.22376 0.22376 0.00000 + 4 4PX 0.67469 0.33734 0.33734 0.00000 + 5 4PY 0.67469 0.33734 0.33734 0.00000 + 6 4PZ 0.67469 0.33734 0.33734 0.00000 + 7 5PX 0.33317 0.16659 0.16659 0.00000 + 8 5PY 0.33317 0.16659 0.16659 0.00000 + 9 5PZ 0.33317 0.16659 0.16659 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.01349 0.00674 0.00674 0.00000 + 12 6D-1 0.01349 0.00674 0.00674 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.01349 0.00674 0.00674 0.00000 + 15 2 H 1S 0.74572 0.37286 0.37286 0.00000 + 16 2S 0.18651 0.09326 0.09326 0.00000 + 17 3PX 0.01052 0.00526 0.00526 0.00000 + 18 3PY 0.01052 0.00526 0.00526 0.00000 + 19 3PZ 0.01052 0.00526 0.00526 0.00000 + 20 3 H 1S 0.74572 0.37286 0.37286 0.00000 + 21 2S 0.18651 0.09326 0.09326 0.00000 + 22 3PX 0.01052 0.00526 0.00526 0.00000 + 23 3PY 0.01052 0.00526 0.00526 0.00000 + 24 3PZ 0.01052 0.00526 0.00526 0.00000 + 25 4 H 1S 0.74572 0.37286 0.37286 0.00000 + 26 2S 0.18651 0.09326 0.09326 0.00000 + 27 3PX 0.01052 0.00526 0.00526 0.00000 + 28 3PY 0.01052 0.00526 0.00526 0.00000 + 29 3PZ 0.01052 0.00526 0.00526 0.00000 + 30 5 H 1S 0.74572 0.37286 0.37286 0.00000 + 31 2S 0.18651 0.09326 0.09326 0.00000 + 32 3PX 0.01052 0.00526 0.00526 0.00000 + 33 3PY 0.01052 0.00526 0.00526 0.00000 + 34 3PZ 0.01052 0.00526 0.00526 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.484938 0.414982 0.414982 0.414982 0.414982 + 2 H 0.414982 0.615549 -0.022249 -0.022249 -0.022249 + 3 H 0.414982 -0.022249 0.615549 -0.022249 -0.022249 + 4 H 0.414982 -0.022249 -0.022249 0.615549 -0.022249 + 5 H 0.414982 -0.022249 -0.022249 -0.022249 0.615549 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.144867 0.000000 + 2 H 0.036217 0.000000 + 3 H 0.036217 0.000000 + 4 H 0.036217 0.000000 + 5 H 0.036217 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 35.6813 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3627 YY= -8.3627 ZZ= -8.3627 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.6372 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.1866 YYYY= -16.1866 ZZZZ= -16.1866 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.8937 XXZZ= -4.8937 YYZZ= -4.8937 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.341257317792D+01 E-N=-1.197462982158D+02 KE= 4.009294573940D+01 + Symmetry A KE= 3.449025812066D+01 + Symmetry B1 KE= 1.867562539580D+00 + Symmetry B2 KE= 1.867562539580D+00 + Symmetry B3 KE= 1.867562539580D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.217067 16.026483 + 2 (A1)--O -0.941242 1.218646 + 3 (T2)--O -0.542099 0.933781 + 4 (T2)--O -0.542099 0.933781 + 5 (T2)--O -0.542099 0.933781 + 6 (A1)--V 0.192792 0.611752 + 7 (T2)--V 0.273734 0.576193 + 8 (T2)--V 0.273734 0.576193 + 9 (T2)--V 0.273734 0.576193 + 10 (T2)--V 0.589571 1.110421 + 11 (T2)--V 0.589571 1.110421 + 12 (T2)--V 0.589571 1.110421 + 13 (T2)--V 0.888237 2.100534 + 14 (T2)--V 0.888237 2.100534 + 15 (T2)--V 0.888237 2.100534 + 16 (A1)--V 0.931429 2.200191 + 17 (E)--V 1.131269 1.626572 + 18 (E)--V 1.131269 1.626572 + 19 (A1)--V 1.256129 1.859007 + 20 (T1)--V 1.684370 2.035293 + 21 (T1)--V 1.684370 2.035293 + 22 (T1)--V 1.684370 2.035293 + 23 (T2)--V 1.891658 2.431391 + 24 (T2)--V 1.891658 2.431391 + 25 (T2)--V 1.891658 2.431391 + 26 (T2)--V 2.209419 2.667012 + 27 (T2)--V 2.209419 2.667012 + 28 (T2)--V 2.209419 2.667012 + 29 (E)--V 2.540292 2.987940 + 30 (E)--V 2.540292 2.987940 + 31 (A1)--V 2.743280 4.041853 + 32 (T2)--V 2.790175 4.415966 + 33 (T2)--V 2.790175 4.415966 + 34 (T2)--V 2.790175 4.415966 + Total kinetic energy from orbitals= 4.009294573940D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:49:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1 + .09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063, + 1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Re + vD.01\State=1-A1\HF=-40.1987089\MP2=-40.3600213\MP3=-40.3803083\PUHF=- + 40.1987089\PMP2-0=-40.3600213\MP4SDQ=-40.3831234\CCSD=-40.3835486\CCSD + (T)=-40.3872655\RMSD=4.481e-09\PG=TD [O(C1),4C3(H1)]\\@ + + + HO! SUCH BUGS AND GOBLINS IN MY LIFE! + + -- HAMLET, ACT 5, SCENE 2 + Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:49:28 2019. diff --git a/Ref/Molecules/g09/CH4O.out b/Ref/Molecules/g09/CH4O.out new file mode 100644 index 0000000..f10533a --- /dev/null +++ b/Ref/Molecules/g09/CH4O.out @@ -0,0 +1,2230 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4O.inp + Output=CH4O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39855.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39856. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:49:28 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + There are 35 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 33 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15 + Leave Link 302 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.211863490677 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1590936. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745 + LenX= 32814745 LenY= 32811804 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.944392314133 + DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02 + ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 + IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.605 Goal= None Shift= 0.000 + GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.221D+00 0.779D+00 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.127D-01 0.139D+00 0.873D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.134D+00 0.878D+00 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F + DIIS: error= 7.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04 + ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 + Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00 + Gap= 0.626 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 + Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff: 0.136D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff-Com: -0.565D+00 0.144D+01 + Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff: -0.565D+00 0.144D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff-Com: 0.114D+00-0.361D+00 0.127D+01 + Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff: 0.114D+00-0.361D+00 0.127D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.61D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09 + ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08 + + SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles + NFock= 11 Conv=0.27D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1365853016D-15 + Leave Link 801 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 355488 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 3032282 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 355488 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 2854805 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00 + beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + ANorm= 0.1047289336D+01 + E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03 + Leave Link 804 at Mon Mar 25 23:49:30 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1534200. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.24183327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05. + RLE energy= -0.3341445252 + E3= -0.19584995D-01 EROMP3= -0.11540738331D+03 + E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33408293 E(Corr)= -115.38319998 + NORM(A)= 0.10458937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05. + RLE energy= -0.3367859987 + DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02 + NORM(A)= 0.10466459D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05. + RLE energy= -0.3522545957 + DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03 + NORM(A)= 0.10522270D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05. + RLE energy= -0.3716627099 + DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03 + NORM(A)= 0.10619034D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05. + RLE energy= -0.3627410226 + DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03 + NORM(A)= 0.10572617D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05. + RLE energy= -0.3635935366 + DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03 + NORM(A)= 0.10577100D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05. + RLE energy= -0.3635893325 + DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04 + NORM(A)= 0.10577110D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05. + RLE energy= -0.3635893013 + DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07 + NORM(A)= 0.10577111D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05. + RLE energy= -0.3635892485 + DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06 + NORM(A)= 0.10577116D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05. + RLE energy= -0.3635892420 + DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07 + NORM(A)= 0.10577117D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05. + RLE energy= -0.3635892613 + DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08 + NORM(A)= 0.10577118D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05. + RLE energy= -0.3635892724 + DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08 + NORM(A)= 0.10577118D+01 + CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 + Largest amplitude= 2.63D-02 + Time for triples= 14.26 seconds. + T4(CCSD)= -0.80463731D-02 + T5(CCSD)= 0.29165169D-03 + CCSD(T)= -0.11542046104D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 19.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 + Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530 + Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821 + Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759 + Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877 + Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395 + Alpha virt. eigenvalues -- 2.01049 2.13269 2.28936 2.35992 2.39750 + Alpha virt. eigenvalues -- 2.50937 2.73916 2.74622 2.77059 3.30518 + Alpha virt. eigenvalues -- 3.39843 3.43792 3.60097 4.08832 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + 1 1 C 1S -0.00001 0.99733 -0.06789 -0.17043 -0.02019 + 2 2S 0.00003 0.01782 0.13289 0.35505 0.03762 + 3 3S 0.00245 -0.00720 0.03720 0.21449 0.03697 + 4 4PX 0.00002 0.00007 0.00562 -0.01625 0.19309 + 5 4PY -0.00030 -0.00057 -0.10353 0.05495 0.19687 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00003 -0.00004 0.00859 0.00233 0.09193 + 8 5PY -0.00107 -0.00055 -0.01466 0.02926 0.07441 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00010 -0.00001 -0.01515 -0.00109 0.01931 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00014 0.00000 -0.02561 0.00175 0.01983 + 14 6D-2 -0.00005 0.00000 -0.00582 0.00353 -0.01511 + 15 2 O 1S 0.99714 -0.00007 -0.20240 0.05721 0.03869 + 16 2S 0.01573 0.00042 0.42368 -0.13024 -0.08633 + 17 3S -0.00469 -0.00058 0.41549 -0.12626 -0.17755 + 18 4PX 0.00136 -0.00002 0.05795 -0.07818 0.37930 + 19 4PY 0.00090 0.00025 0.05330 0.17300 -0.17988 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00042 -0.00029 -0.00495 -0.01364 0.19300 + 22 5PY -0.00151 -0.00062 0.03390 0.09811 -0.07913 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00007 0.00021 -0.00643 -0.00394 -0.00400 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00022 0.00015 -0.00389 -0.01375 0.01849 + 28 6D-2 -0.00008 0.00001 -0.00020 0.00401 0.00327 + 29 3 H 1S -0.00032 0.00012 0.03698 0.19442 -0.06346 + 30 2S -0.00016 0.00125 0.00594 0.03099 -0.01112 + 31 3PX -0.00007 -0.00025 0.00614 0.02450 -0.00335 + 32 3PY 0.00010 0.00014 -0.00412 -0.00471 0.00359 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S -0.00002 0.00033 0.17380 -0.15317 0.30752 + 35 2S 0.00008 0.00021 0.00604 -0.02078 0.06913 + 36 3PX 0.00069 -0.00008 -0.03460 0.02364 -0.03436 + 37 3PY -0.00011 0.00031 0.01390 -0.00532 0.01449 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 40 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 41 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 42 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 43 3PZ 0.00003 0.00022 -0.00610 -0.01958 -0.01316 + 44 6 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 45 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 46 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 47 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 48 3PZ -0.00003 -0.00022 0.00610 0.01958 0.01316 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 0.18434 + 1 1 C 1S 0.00000 -0.00193 -0.00782 0.00000 -0.08454 + 2 2S 0.00000 0.00985 0.02451 0.00000 0.02427 + 3 3S 0.00000 -0.00652 -0.01543 0.00000 1.72890 + 4 4PX 0.00000 0.25138 -0.30690 0.00000 0.03370 + 5 4PY 0.00000 -0.28271 -0.11657 0.00000 0.14411 + 6 4PZ 0.36566 0.00000 0.00000 -0.23762 0.00000 + 7 5PX 0.00000 0.13189 -0.11533 0.00000 0.11294 + 8 5PY 0.00000 -0.10478 -0.00903 0.00000 0.34344 + 9 5PZ 0.15408 0.00000 0.00000 -0.08154 0.00000 + 10 6D 0 0.00000 -0.01077 -0.02113 0.00000 0.00157 + 11 6D+1 0.01797 0.00000 0.00000 -0.01418 0.00000 + 12 6D-1 -0.00506 0.00000 0.00000 -0.04073 0.00000 + 13 6D+2 0.00000 -0.03919 0.00337 0.00000 -0.00541 + 14 6D-2 0.00000 -0.00260 -0.03169 0.00000 0.00013 + 15 2 O 1S 0.00000 0.02706 0.04578 0.00000 -0.04572 + 16 2S 0.00000 -0.06051 -0.10059 0.00000 0.05649 + 17 3S 0.00000 -0.10928 -0.21488 0.00000 0.47787 + 18 4PX 0.00000 0.11404 0.34832 0.00000 0.12391 + 19 4PY 0.00000 0.39761 0.19034 0.00000 -0.04941 + 20 4PZ 0.34338 0.00000 0.00000 0.53538 0.00000 + 21 5PX 0.00000 0.09475 0.24038 0.00000 0.23844 + 22 5PY 0.00000 0.25675 0.16957 0.00000 -0.18127 + 23 5PZ 0.23539 0.00000 0.00000 0.43458 0.00000 + 24 6D 0 0.00000 -0.00761 -0.01114 0.00000 -0.00576 + 25 6D+1 0.00792 0.00000 0.00000 0.01117 0.00000 + 26 6D-1 0.01354 0.00000 0.00000 0.00430 0.00000 + 27 6D+2 0.00000 -0.01146 0.00528 0.00000 0.00592 + 28 6D-2 0.00000 0.01719 0.00105 0.00000 -0.00145 + 29 3 H 1S 0.00000 -0.26990 0.27753 0.00000 -0.01717 + 30 2S 0.00000 -0.08840 0.12768 0.00000 -0.55034 + 31 3PX 0.00000 -0.01842 0.01221 0.00000 -0.00640 + 32 3PY 0.00000 -0.00036 -0.00978 0.00000 0.00947 + 33 3PZ 0.01131 0.00000 0.00000 -0.00874 0.00000 + 34 4 H 1S 0.00000 -0.06274 0.20075 0.00000 -0.03809 + 35 2S 0.00000 -0.05011 0.05569 0.00000 -0.85500 + 36 3PX 0.00000 0.01206 -0.01196 0.00000 0.01741 + 37 3PY 0.00000 0.01647 0.01720 0.00000 -0.00476 + 38 3PZ 0.01605 0.00000 0.00000 0.02671 0.00000 + 39 5 H 1S 0.24180 0.00708 -0.16684 -0.22863 -0.01012 + 40 2S 0.08956 -0.00138 -0.09369 -0.13180 -0.84602 + 41 3PX -0.01091 0.00599 -0.00473 0.00732 0.00280 + 42 3PY -0.00743 -0.00662 0.00106 0.00615 0.01127 + 43 3PZ -0.01011 -0.00067 0.01251 0.00587 0.01062 + 44 6 H 1S -0.24180 0.00708 -0.16684 0.22863 -0.01012 + 45 2S -0.08956 -0.00138 -0.09369 0.13180 -0.84602 + 46 3PX 0.01091 0.00599 -0.00473 -0.00732 0.00280 + 47 3PY 0.00743 -0.00662 0.00106 -0.00615 0.01127 + 48 3PZ -0.01011 0.00067 -0.01251 0.00587 -0.01062 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.22346 0.26680 0.26742 0.36530 0.62748 + 1 1 C 1S -0.08854 0.00000 -0.01242 0.04932 -0.00111 + 2 2S 0.09553 0.00000 0.01174 -0.03548 0.00198 + 3 3S 1.45544 0.00000 0.14419 -0.73631 -0.00070 + 4 4PX -0.05357 0.00000 0.31308 0.01802 -0.25009 + 5 4PY 0.00369 0.00000 -0.02148 0.19176 -0.04493 + 6 4PZ 0.00000 -0.33509 0.00000 0.00000 0.00000 + 7 5PX -0.26139 0.00000 1.37788 0.18053 1.28564 + 8 5PY 0.21461 0.00000 -0.10824 1.66111 0.08152 + 9 5PZ 0.00000 -1.38778 0.00000 0.00000 0.00000 + 10 6D 0 0.00266 0.00000 0.01403 -0.00132 -0.11828 + 11 6D+1 0.00000 -0.01741 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.01906 0.00000 0.00000 0.00000 + 13 6D+2 0.01958 0.00000 -0.00573 -0.00552 0.10125 + 14 6D-2 0.00257 0.00000 0.01148 0.00301 -0.06884 + 15 2 O 1S 0.05959 0.00000 0.01907 -0.05938 -0.01607 + 16 2S -0.05905 0.00000 -0.01760 0.04037 0.04829 + 17 3S -0.69480 0.00000 -0.23542 0.87681 0.11710 + 18 4PX -0.15665 0.00000 -0.06723 -0.08782 -0.04309 + 19 4PY -0.02872 0.00000 -0.04803 0.27619 -0.09874 + 20 4PZ 0.00000 0.05360 0.00000 0.00000 0.00000 + 21 5PX -0.31195 0.00000 -0.20951 -0.23417 -0.21616 + 22 5PY 0.01896 0.00000 -0.08477 0.81942 -0.01201 + 23 5PZ 0.00000 0.18518 0.00000 0.00000 0.00000 + 24 6D 0 0.00360 0.00000 0.00137 -0.00523 0.00252 + 25 6D+1 0.00000 0.00532 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00796 0.00000 0.00000 0.00000 + 27 6D+2 -0.01365 0.00000 -0.00226 -0.01083 -0.01651 + 28 6D-2 -0.00121 0.00000 0.00944 0.00513 0.01676 + 29 3 H 1S -0.00523 0.00000 0.04522 -0.07867 0.78784 + 30 2S -1.08297 0.00000 2.05287 0.19586 -0.03868 + 31 3PX -0.01907 0.00000 0.02337 0.00598 -0.03531 + 32 3PY -0.00528 0.00000 -0.01434 -0.00072 0.00305 + 33 3PZ 0.00000 -0.00106 0.00000 0.00000 0.00000 + 34 4 H 1S 0.06154 0.00000 -0.00419 -0.00052 -0.12813 + 35 2S 1.15364 0.00000 0.15253 0.88841 -0.13665 + 36 3PX -0.02813 0.00000 -0.00938 -0.00442 -0.02999 + 37 3PY -0.00188 0.00000 0.00524 0.00154 0.06571 + 38 3PZ 0.00000 0.00889 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00042 0.00632 -0.01630 -0.09229 -0.39507 + 40 2S -0.59816 1.84343 -1.05351 -0.34506 0.03363 + 41 3PX 0.00932 -0.00876 0.00722 0.00086 0.04028 + 42 3PY -0.00633 -0.01338 0.00473 0.01065 -0.00505 + 43 3PZ 0.00733 -0.01917 0.01042 -0.00450 -0.03476 + 44 6 H 1S 0.00042 -0.00632 -0.01630 -0.09229 -0.39507 + 45 2S -0.59816 -1.84343 -1.05351 -0.34506 0.03363 + 46 3PX 0.00932 0.00876 0.00722 0.00086 0.04028 + 47 3PY -0.00633 0.01338 0.00473 0.01065 -0.00505 + 48 3PZ -0.00733 -0.01917 -0.01042 0.00450 0.03476 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.64360 0.72895 0.80368 0.85821 0.89621 + 1 1 C 1S 0.00000 -0.03767 -0.00201 0.00000 -0.01989 + 2 2S 0.00000 0.45838 -0.00895 0.00000 0.26193 + 3 3S 0.00000 -0.26429 0.05714 0.00000 -0.41662 + 4 4PX 0.00000 0.16836 -0.51245 0.00000 -0.66406 + 5 4PY 0.00000 -0.89336 -0.30773 0.00000 0.06907 + 6 4PZ -0.23934 0.00000 0.00000 -0.86519 0.00000 + 7 5PX 0.00000 -0.43724 1.32291 0.00000 1.32813 + 8 5PY 0.00000 1.19788 0.39817 0.00000 -0.11404 + 9 5PZ 1.35852 0.00000 0.00000 1.86029 0.00000 + 10 6D 0 0.00000 0.06799 0.14084 0.00000 0.17109 + 11 6D+1 -0.14795 0.00000 0.00000 0.22927 0.00000 + 12 6D-1 -0.05459 0.00000 0.00000 0.24944 0.00000 + 13 6D+2 0.00000 0.11754 0.04070 0.00000 -0.21504 + 14 6D-2 0.00000 -0.02551 0.22428 0.00000 0.05699 + 15 2 O 1S 0.00000 0.01007 0.02390 0.00000 -0.01245 + 16 2S 0.00000 -0.17376 -0.13842 0.00000 0.09700 + 17 3S 0.00000 0.63110 0.31820 0.00000 -0.21561 + 18 4PX 0.00000 0.03796 -0.21616 0.00000 0.27264 + 19 4PY 0.00000 -0.28988 -0.09981 0.00000 -0.04400 + 20 4PZ -0.17394 0.00000 0.00000 0.01130 0.00000 + 21 5PX 0.00000 0.21692 -0.26468 0.00000 -0.11600 + 22 5PY 0.00000 -0.00176 0.18745 0.00000 -0.12866 + 23 5PZ -0.23657 0.00000 0.00000 -0.14800 0.00000 + 24 6D 0 0.00000 -0.03289 -0.05686 0.00000 0.04098 + 25 6D+1 -0.00970 0.00000 0.00000 -0.00186 0.00000 + 26 6D-1 0.00970 0.00000 0.00000 -0.02662 0.00000 + 27 6D+2 0.00000 -0.07626 0.02826 0.00000 -0.04610 + 28 6D-2 0.00000 0.00288 -0.06116 0.00000 0.02504 + 29 3 H 1S 0.00000 -0.13173 -0.05575 0.00000 -0.41935 + 30 2S 0.00000 -0.28546 1.01287 0.00000 1.53504 + 31 3PX 0.00000 -0.04941 0.10111 0.00000 0.27088 + 32 3PY 0.00000 -0.01874 -0.11362 0.00000 -0.07255 + 33 3PZ 0.06585 0.00000 0.00000 -0.06212 0.00000 + 34 4 H 1S 0.00000 -0.38046 0.87503 0.00000 -0.61860 + 35 2S 0.00000 0.41915 -0.65712 0.00000 0.41093 + 36 3PX 0.00000 -0.04521 0.17487 0.00000 -0.20159 + 37 3PY 0.00000 -0.10961 -0.10091 0.00000 0.06816 + 38 3PZ -0.01118 0.00000 0.00000 0.02372 0.00000 + 39 5 H 1S -0.69238 -0.11500 0.12267 0.25261 -0.02490 + 40 2S -0.04337 0.01005 -0.61166 -1.51673 -0.47232 + 41 3PX -0.03944 0.01323 0.04244 0.12550 -0.03661 + 42 3PY -0.01328 -0.05580 0.05026 0.11827 0.02228 + 43 3PZ -0.00032 0.01915 0.10163 0.16991 0.05683 + 44 6 H 1S 0.69238 -0.11500 0.12267 -0.25261 -0.02490 + 45 2S 0.04337 0.01005 -0.61166 1.51673 -0.47232 + 46 3PX 0.03944 0.01323 0.04244 -0.12550 -0.03661 + 47 3PY 0.01328 -0.05580 0.05026 -0.11827 0.02228 + 48 3PZ -0.00032 -0.01915 -0.10163 0.16991 -0.05683 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.89880 1.11495 1.14936 1.16759 1.27519 + 1 1 C 1S 0.08492 -0.00406 0.00000 -0.09358 -0.01833 + 2 2S -0.66404 -0.10493 0.00000 -1.61326 -0.30941 + 3 3S 0.84568 0.03712 0.00000 4.65197 -0.37221 + 4 4PX -0.09790 -0.09212 0.00000 -0.02015 0.10097 + 5 4PY -0.18167 0.10856 0.00000 -0.25954 0.23763 + 6 4PZ 0.00000 0.00000 0.01461 0.00000 0.00000 + 7 5PX 0.13924 0.13756 0.00000 0.04250 -0.33256 + 8 5PY 0.42481 -0.02377 0.00000 0.37115 0.85985 + 9 5PZ 0.00000 0.00000 -0.10465 0.00000 0.00000 + 10 6D 0 0.12131 0.24888 0.00000 -0.01863 0.18879 + 11 6D+1 0.00000 0.00000 -0.32100 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.29823 0.00000 0.00000 + 13 6D+2 0.06407 -0.02935 0.00000 -0.03350 0.37988 + 14 6D-2 0.01138 -0.26713 0.00000 -0.13644 0.08460 + 15 2 O 1S -0.03555 -0.02311 0.00000 0.05048 -0.04564 + 16 2S 0.17863 -0.00304 0.00000 -0.27634 0.26058 + 17 3S 0.02528 0.49394 0.00000 -0.47649 0.14395 + 18 4PX 0.09233 -0.53013 0.00000 0.14715 0.02575 + 19 4PY 0.11862 -0.15124 0.00000 0.00326 -0.72628 + 20 4PZ 0.00000 0.00000 0.55844 0.00000 0.00000 + 21 5PX 0.01990 0.79410 0.00000 -0.32157 -0.26927 + 22 5PY 0.11259 0.09652 0.00000 -0.59881 1.63611 + 23 5PZ 0.00000 0.00000 -0.45633 0.00000 0.00000 + 24 6D 0 0.02279 -0.00057 0.00000 0.01716 0.02936 + 25 6D+1 0.00000 0.00000 -0.01292 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.02803 0.00000 0.00000 + 27 6D+2 -0.02576 0.02290 0.00000 0.03162 0.00424 + 28 6D-2 0.02073 0.00984 0.00000 0.02439 0.00362 + 29 3 H 1S 0.50816 -0.01372 0.00000 -0.56510 -0.18627 + 30 2S -0.33387 0.17166 0.00000 -0.80081 -0.25450 + 31 3PX -0.14470 0.09014 0.00000 -0.06021 -0.05743 + 32 3PY 0.01852 0.25249 0.00000 0.05392 -0.13952 + 33 3PZ 0.00000 0.00000 0.22769 0.00000 0.00000 + 34 4 H 1S -0.41533 -0.28692 0.00000 0.16567 0.03176 + 35 2S 0.53829 -0.32890 0.00000 -0.24518 0.84594 + 36 3PX -0.10861 0.28503 0.00000 0.02915 -0.20098 + 37 3PY 0.02285 0.00259 0.00000 0.23178 0.11045 + 38 3PZ 0.00000 0.00000 -0.00462 0.00000 0.00000 + 39 5 H 1S 0.62290 -0.05587 0.05523 -0.50101 -0.07688 + 40 2S -0.74482 -0.03939 0.07473 -0.79670 -0.10026 + 41 3PX 0.08482 -0.12184 -0.16400 0.00129 -0.00729 + 42 3PY 0.03136 -0.12689 0.23368 0.07350 -0.02234 + 43 3PZ 0.18718 0.13451 -0.02114 0.06445 -0.01550 + 44 6 H 1S 0.62290 -0.05587 -0.05523 -0.50101 -0.07688 + 45 2S -0.74482 -0.03939 -0.07473 -0.79670 -0.10026 + 46 3PX 0.08482 -0.12184 0.16400 0.00129 -0.00729 + 47 3PY 0.03136 -0.12689 -0.23368 0.07350 -0.02234 + 48 3PZ -0.18718 -0.13451 -0.02114 -0.06445 0.01550 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.32914 1.45143 1.59358 1.65877 1.67611 + 1 1 C 1S 0.00000 -0.04162 0.00000 0.01731 0.00000 + 2 2S 0.00000 -0.76738 0.00000 0.38677 0.00000 + 3 3S 0.00000 1.92637 0.00000 -0.52752 0.00000 + 4 4PX 0.00000 -0.08851 0.00000 0.01330 0.00000 + 5 4PY 0.00000 0.15888 0.00000 -0.15309 0.00000 + 6 4PZ 0.10886 0.00000 0.01202 0.00000 -0.00437 + 7 5PX 0.00000 -0.32330 0.00000 -0.27360 0.00000 + 8 5PY 0.00000 -0.33101 0.00000 -0.29772 0.00000 + 9 5PZ -0.65506 0.00000 0.47741 0.00000 0.00981 + 10 6D 0 0.00000 -0.04811 0.00000 -0.19927 0.00000 + 11 6D+1 -0.11324 0.00000 0.22127 0.00000 -0.00682 + 12 6D-1 0.44929 0.00000 -0.02646 0.00000 -0.00020 + 13 6D+2 0.00000 -0.07128 0.00000 -0.05581 0.00000 + 14 6D-2 0.00000 0.50930 0.00000 -0.03166 0.00000 + 15 2 O 1S 0.00000 -0.01868 0.00000 0.00382 0.00000 + 16 2S 0.00000 0.07595 0.00000 -0.16029 0.00000 + 17 3S 0.00000 0.00754 0.00000 0.31231 0.00000 + 18 4PX 0.00000 -0.41115 0.00000 -0.23450 0.00000 + 19 4PY 0.00000 0.05441 0.00000 -0.09609 0.00000 + 20 4PZ -0.72566 0.00000 0.22599 0.00000 -0.00305 + 21 5PX 0.00000 1.49739 0.00000 0.65965 0.00000 + 22 5PY 0.00000 -0.39173 0.00000 -0.49659 0.00000 + 23 5PZ 1.00055 0.00000 -0.80197 0.00000 0.01685 + 24 6D 0 0.00000 0.06502 0.00000 -0.01181 0.00000 + 25 6D+1 0.01537 0.00000 0.15108 0.00000 -0.00924 + 26 6D-1 -0.08057 0.00000 -0.01007 0.00000 0.00217 + 27 6D+2 0.00000 -0.02542 0.00000 -0.00851 0.00000 + 28 6D-2 0.00000 -0.08602 0.00000 0.08330 0.00000 + 29 3 H 1S 0.00000 -0.20865 0.00000 -0.01522 0.00000 + 30 2S 0.00000 -0.24940 0.00000 0.03263 0.00000 + 31 3PX 0.00000 -0.02816 0.00000 -0.16535 0.00000 + 32 3PY 0.00000 -0.10331 0.00000 -0.39180 0.00000 + 33 3PZ 0.08341 0.00000 0.10833 0.00000 0.58836 + 34 4 H 1S 0.00000 -0.84795 0.00000 -0.45647 0.00000 + 35 2S 0.00000 -0.35925 0.00000 -0.14435 0.00000 + 36 3PX 0.00000 0.07574 0.00000 0.34378 0.00000 + 37 3PY 0.00000 -0.42903 0.00000 0.56887 0.00000 + 38 3PZ 0.25720 0.00000 0.95644 0.00000 -0.03451 + 39 5 H 1S 0.01396 -0.28073 -0.18141 0.21893 -0.00171 + 40 2S 0.24476 -0.14812 -0.16863 0.15262 -0.00302 + 41 3PX -0.07420 0.11695 0.00712 -0.18492 0.52311 + 42 3PY 0.12365 0.03674 -0.11197 0.33492 0.04842 + 43 3PZ -0.03354 -0.06028 0.03673 -0.04160 -0.31042 + 44 6 H 1S -0.01396 -0.28073 0.18141 0.21893 0.00171 + 45 2S -0.24476 -0.14812 0.16863 0.15262 0.00302 + 46 3PX 0.07420 0.11695 -0.00712 -0.18492 -0.52311 + 47 3PY -0.12365 0.03674 0.11197 0.33492 -0.04842 + 48 3PZ -0.03354 0.06028 0.03673 0.04160 -0.31042 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.86375 1.90389 1.93416 1.94395 2.01049 + 1 1 C 1S 0.00000 0.00829 0.02052 0.00000 0.03621 + 2 2S 0.00000 -0.07571 0.00529 0.00000 0.33196 + 3 3S 0.00000 -0.03677 -0.46937 0.00000 -1.47114 + 4 4PX 0.00000 -0.08059 0.07269 0.00000 -0.10623 + 5 4PY 0.00000 0.09168 0.16635 0.00000 0.09785 + 6 4PZ -0.04964 0.00000 0.00000 -0.15477 0.00000 + 7 5PX 0.00000 1.02939 -0.74106 0.00000 -0.38278 + 8 5PY 0.00000 0.70771 0.96182 0.00000 0.34172 + 9 5PZ 1.14932 0.00000 0.00000 0.31143 0.00000 + 10 6D 0 0.00000 0.60024 -0.02529 0.00000 0.57191 + 11 6D+1 0.33843 0.00000 0.00000 0.48562 0.00000 + 12 6D-1 -0.14710 0.00000 0.00000 0.76788 0.00000 + 13 6D+2 0.00000 0.09907 0.80178 0.00000 0.20615 + 14 6D-2 0.00000 0.15727 -0.18793 0.00000 0.46530 + 15 2 O 1S 0.00000 -0.02156 -0.04131 0.00000 -0.01603 + 16 2S 0.00000 -0.08929 -0.30777 0.00000 -0.95197 + 17 3S 0.00000 0.69833 1.49697 0.00000 2.15070 + 18 4PX 0.00000 0.14543 -0.05561 0.00000 0.15920 + 19 4PY 0.00000 0.34978 0.39703 0.00000 -0.02876 + 20 4PZ 0.08229 0.00000 0.00000 0.16718 0.00000 + 21 5PX 0.00000 -0.36278 0.44566 0.00000 0.46449 + 22 5PY 0.00000 -0.01548 0.06515 0.00000 0.36670 + 23 5PZ -0.43418 0.00000 0.00000 0.05412 0.00000 + 24 6D 0 0.00000 0.01501 0.01521 0.00000 0.13816 + 25 6D+1 0.03415 0.00000 0.00000 -0.01230 0.00000 + 26 6D-1 0.09778 0.00000 0.00000 -0.15197 0.00000 + 27 6D+2 0.00000 0.00534 0.03478 0.00000 0.02014 + 28 6D-2 0.00000 0.00191 0.05944 0.00000 -0.02504 + 29 3 H 1S 0.00000 0.47816 -0.67176 0.00000 0.28081 + 30 2S 0.00000 0.17763 -0.06734 0.00000 -0.16495 + 31 3PX 0.00000 -0.34997 0.24054 0.00000 0.02153 + 32 3PY 0.00000 -0.43972 -0.35996 0.00000 0.52308 + 33 3PZ -0.48016 0.00000 0.00000 0.05065 0.00000 + 34 4 H 1S 0.00000 0.08073 -0.38961 0.00000 -0.55338 + 35 2S 0.00000 -0.07748 0.09124 0.00000 -0.07559 + 36 3PX 0.00000 0.01752 0.19045 0.00000 0.36087 + 37 3PY 0.00000 -0.06273 0.11823 0.00000 0.22271 + 38 3PZ 0.08725 0.00000 0.00000 -0.26692 0.00000 + 39 5 H 1S -0.39782 -0.45228 0.09787 -0.53843 -0.00252 + 40 2S -0.31408 -0.13504 0.00367 0.19469 0.28706 + 41 3PX -0.02798 -0.34167 0.19103 -0.08062 0.26366 + 42 3PY 0.47752 -0.17291 -0.23948 -0.39292 0.04561 + 43 3PZ -0.43883 0.00535 0.04139 -0.13552 -0.22269 + 44 6 H 1S 0.39782 -0.45228 0.09787 0.53843 -0.00252 + 45 2S 0.31408 -0.13504 0.00367 -0.19469 0.28706 + 46 3PX 0.02798 -0.34167 0.19103 0.08062 0.26366 + 47 3PY -0.47752 -0.17291 -0.23948 0.39292 0.04561 + 48 3PZ -0.43883 -0.00535 -0.04139 -0.13552 0.22269 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 2.13269 2.28936 2.35992 2.39750 2.50937 + 1 1 C 1S 0.02634 -0.00397 0.00000 0.01162 -0.00748 + 2 2S 0.04795 0.09582 0.00000 0.36693 -0.12046 + 3 3S -1.39412 -0.16056 0.00000 -0.76014 0.30046 + 4 4PX 0.04907 -0.02702 0.00000 0.01829 0.27410 + 5 4PY 0.32806 0.28930 0.00000 0.36105 0.07650 + 6 4PZ 0.00000 0.00000 -0.14175 0.00000 0.00000 + 7 5PX 0.63332 -0.16865 0.00000 0.24710 0.47390 + 8 5PY 0.22843 0.52439 0.00000 0.70197 -0.16406 + 9 5PZ 0.00000 0.00000 -0.66147 0.00000 0.00000 + 10 6D 0 0.25696 0.16636 0.00000 -0.65086 -0.22854 + 11 6D+1 0.00000 0.00000 0.93958 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.47468 0.00000 0.00000 + 13 6D+2 0.41429 -0.73760 0.00000 -0.01117 0.16135 + 14 6D-2 -0.44569 -0.42879 0.00000 0.43291 0.46781 + 15 2 O 1S -0.01266 -0.00375 0.00000 0.00734 -0.03201 + 16 2S -0.94041 -0.34690 0.00000 -1.14089 0.43934 + 17 3S 1.86805 0.89167 0.00000 1.62051 0.44025 + 18 4PX 0.08291 0.23327 0.00000 -0.10040 0.67039 + 19 4PY -0.07569 -0.33849 0.00000 -0.17539 -0.16678 + 20 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000 + 21 5PX -0.12815 -0.05176 0.00000 0.14349 0.18156 + 22 5PY 1.07344 0.36544 0.00000 0.52858 -0.16534 + 23 5PZ 0.00000 0.00000 0.22306 0.00000 0.00000 + 24 6D 0 0.12588 0.07117 0.00000 0.04236 0.10719 + 25 6D+1 0.00000 0.00000 0.08601 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.14360 0.00000 0.00000 + 27 6D+2 0.02014 -0.00943 0.00000 0.04365 -0.09935 + 28 6D-2 0.02023 0.10926 0.00000 -0.12123 -0.02546 + 29 3 H 1S 0.12631 0.10845 0.00000 -0.01345 0.18808 + 30 2S 0.54470 -0.18923 0.00000 0.12977 0.30564 + 31 3PX 0.05381 -0.27449 0.00000 -0.20010 0.31822 + 32 3PY -0.13643 -0.64587 0.00000 0.03717 0.16683 + 33 3PZ 0.00000 0.00000 0.94426 0.00000 0.00000 + 34 4 H 1S -0.14617 -0.12032 0.00000 -0.20656 -0.54831 + 35 2S -0.03375 -0.02197 0.00000 0.12628 -0.40678 + 36 3PX -0.11912 0.41293 0.00000 -0.26198 1.08463 + 37 3PY -0.67690 -0.20840 0.00000 0.09692 -0.34550 + 38 3PZ 0.00000 0.00000 -0.13751 0.00000 0.00000 + 39 5 H 1S 0.08411 -0.01276 0.01257 0.02934 -0.16387 + 40 2S -0.08743 -0.05316 0.32801 -0.14939 -0.13432 + 41 3PX -0.15101 0.50630 -0.49743 -0.22972 -0.25845 + 42 3PY 0.47554 -0.23849 0.25423 -0.38292 0.00104 + 43 3PZ 0.00090 0.00797 0.10132 0.53408 0.32305 + 44 6 H 1S 0.08411 -0.01276 -0.01257 0.02934 -0.16387 + 45 2S -0.08743 -0.05316 -0.32801 -0.14939 -0.13432 + 46 3PX -0.15101 0.50630 0.49743 -0.22972 -0.25845 + 47 3PY 0.47554 -0.23849 -0.25423 -0.38292 0.00104 + 48 3PZ -0.00090 -0.00797 0.10132 -0.53408 -0.32305 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.73916 2.74622 2.77059 3.30518 3.39843 + 1 1 C 1S 0.00000 -0.05277 0.01042 0.00000 0.00000 + 2 2S 0.00000 1.14991 -0.30746 0.00000 0.00000 + 3 3S 0.00000 1.83518 -0.38877 0.00000 0.00000 + 4 4PX 0.00000 0.31176 1.29548 0.00000 0.00000 + 5 4PY 0.00000 0.58774 -0.16429 0.00000 0.00000 + 6 4PZ 1.32565 0.00000 0.00000 -0.05830 0.24901 + 7 5PX 0.00000 0.18905 0.98408 0.00000 0.00000 + 8 5PY 0.00000 0.22587 -0.05534 0.00000 0.00000 + 9 5PZ 1.06944 0.00000 0.00000 -0.25041 0.04203 + 10 6D 0 0.00000 0.65605 0.82175 0.00000 0.00000 + 11 6D+1 1.03864 0.00000 0.00000 -0.27941 0.19510 + 12 6D-1 0.78595 0.00000 0.00000 0.35123 0.67323 + 13 6D+2 0.00000 0.35711 -0.85041 0.00000 0.00000 + 14 6D-2 0.00000 0.18869 0.59426 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00035 0.01258 0.00000 0.00000 + 16 2S 0.00000 0.40636 -0.12376 0.00000 0.00000 + 17 3S 0.00000 -0.60566 -0.20549 0.00000 0.00000 + 18 4PX 0.00000 -0.03629 -0.13536 0.00000 0.00000 + 19 4PY 0.00000 0.22538 0.00322 0.00000 0.00000 + 20 4PZ 0.05882 0.00000 0.00000 -0.04198 -0.00957 + 21 5PX 0.00000 -0.09877 -0.15427 0.00000 0.00000 + 22 5PY 0.00000 -0.26626 -0.10098 0.00000 0.00000 + 23 5PZ -0.07412 0.00000 0.00000 0.37183 0.07538 + 24 6D 0 0.00000 -0.03870 0.07596 0.00000 0.00000 + 25 6D+1 0.10743 0.00000 0.00000 0.91594 -0.49561 + 26 6D-1 -0.13599 0.00000 0.00000 0.46151 0.90713 + 27 6D+2 0.00000 -0.03860 -0.02330 0.00000 0.00000 + 28 6D-2 0.00000 -0.01880 -0.08921 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.40789 1.62203 0.00000 0.00000 + 30 2S 0.00000 -0.21846 0.77082 0.00000 0.00000 + 31 3PX 0.00000 -0.48186 1.43342 0.00000 0.00000 + 32 3PY 0.00000 0.18095 -0.51096 0.00000 0.00000 + 33 3PZ -0.00645 0.00000 0.00000 -0.12011 -0.02122 + 34 4 H 1S 0.00000 0.10348 0.18208 0.00000 0.00000 + 35 2S 0.00000 0.06586 -0.00435 0.00000 0.00000 + 36 3PX 0.00000 -0.08205 -0.24593 0.00000 0.00000 + 37 3PY 0.00000 0.09835 0.19140 0.00000 0.00000 + 38 3PZ -0.13511 0.00000 0.00000 -0.43096 0.29123 + 39 5 H 1S -1.22989 -0.97099 -0.46111 0.06365 -0.34305 + 40 2S -0.64092 -0.44700 -0.23735 0.09935 -0.02157 + 41 3PX 0.49593 0.48920 0.18770 0.07941 0.15653 + 42 3PY 0.49150 0.50155 0.13582 -0.15144 -0.07273 + 43 3PZ 0.91338 0.78478 0.29707 -0.00599 0.24758 + 44 6 H 1S 1.22989 -0.97099 -0.46111 -0.06365 0.34305 + 45 2S 0.64092 -0.44700 -0.23735 -0.09935 0.02157 + 46 3PX -0.49593 0.48920 0.18770 -0.07941 -0.15653 + 47 3PY -0.49150 0.50155 0.13582 0.15144 0.07273 + 48 3PZ 0.91338 -0.78478 -0.29707 -0.00599 0.24758 + 46 47 48 + V V V + Eigenvalues -- 3.43792 3.60097 4.08832 + 1 1 C 1S 0.02292 0.04362 0.00774 + 2 2S -0.23316 -0.15659 -0.01992 + 3 3S -0.59941 -0.73596 0.02570 + 4 4PX 0.13723 -0.05735 -0.03638 + 5 4PY 0.41697 0.42179 0.07942 + 6 4PZ 0.00000 0.00000 0.00000 + 7 5PX 0.07312 -0.12483 0.04699 + 8 5PY 0.26749 0.45275 0.15457 + 9 5PZ 0.00000 0.00000 0.00000 + 10 6D 0 0.28386 0.24325 -0.04163 + 11 6D+1 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 + 13 6D+2 0.18967 0.41588 0.18349 + 14 6D-2 0.50313 -0.39281 0.06787 + 15 2 O 1S -0.03133 -0.03047 0.03628 + 16 2S -0.47905 -0.37811 0.04774 + 17 3S 1.34747 1.22299 -1.28751 + 18 4PX 0.05424 0.07444 -0.37001 + 19 4PY -0.05876 0.01435 0.12975 + 20 4PZ 0.00000 0.00000 0.00000 + 21 5PX 0.42644 -0.11658 -1.03171 + 22 5PY 0.66051 0.55456 0.46844 + 23 5PZ 0.00000 0.00000 0.00000 + 24 6D 0 -0.81017 -0.45534 0.57804 + 25 6D+1 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 + 27 6D+2 -0.09418 -0.77608 -0.94033 + 28 6D-2 0.64391 -0.66406 0.63558 + 29 3 H 1S 0.27246 -0.16951 -0.10616 + 30 2S 0.11412 -0.04300 -0.08120 + 31 3PX 0.24193 -0.13855 -0.06987 + 32 3PY 0.11575 -0.09974 0.13722 + 33 3PZ 0.00000 0.00000 0.00000 + 34 4 H 1S -0.44327 -0.13436 1.61759 + 35 2S 0.01952 0.12916 0.33230 + 36 3PX 0.06598 0.19185 -1.03591 + 37 3PY -0.35869 0.25753 0.31741 + 38 3PZ 0.00000 0.00000 0.00000 + 39 5 H 1S -0.14385 0.08616 -0.01014 + 40 2S 0.00199 0.04827 -0.04484 + 41 3PX 0.01126 0.03823 -0.05171 + 42 3PY 0.02084 0.04748 -0.04892 + 43 3PZ 0.11240 -0.11294 0.03458 + 44 6 H 1S -0.14385 0.08616 -0.01014 + 45 2S 0.00199 0.04827 -0.04484 + 46 3PX 0.01126 0.03823 -0.05171 + 47 3PY 0.02084 0.04748 -0.04892 + 48 3PZ -0.11240 0.11294 -0.03458 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02879 + 2 2S -0.05273 0.14615 + 3 3S -0.04687 0.08192 0.04910 + 4 4PX 0.00047 -0.00280 0.00696 0.19496 + 5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651 + 8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734 + 14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225 + 15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843 + 16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919 + 17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896 + 18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847 + 19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705 + 22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591 + 28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410 + 29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831 + 30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900 + 31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384 + 32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847 + 35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952 + 36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390 + 37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 40 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430 + 44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 45 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430 + 6 7 8 9 10 + 6 4PZ 0.19017 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 -0.00599 0.01767 + 9 5PZ 0.07571 0.00000 0.00000 0.03039 + 10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117 + 11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000 + 12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000 + 13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112 + 14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049 + 15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259 + 16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516 + 17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387 + 18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206 + 19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277 + 20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000 + 21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228 + 22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850 + 23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000 + 24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034 + 25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000 + 26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000 + 27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044 + 28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015 + 29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496 + 30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209 + 31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024 + 32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035 + 33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000 + 34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009 + 35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063 + 36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004 + 37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047 + 38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000 + 39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551 + 40 2S 0.06407 0.01397 0.00433 0.02455 0.00261 + 41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007 + 42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014 + 43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040 + 44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551 + 45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261 + 46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007 + 47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014 + 48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00052 + 12 6D-1 0.00049 0.00168 + 13 6D+2 0.00000 0.00000 0.00260 + 14 6D-2 0.00000 0.00000 -0.00015 0.00129 + 15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286 + 16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711 + 17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566 + 18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886 + 19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252 + 20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084 + 22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890 + 23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027 + 25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000 + 26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087 + 28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083 + 29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627 + 30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343 + 31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002 + 32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035 + 33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458 + 35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153 + 36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749 + 37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143 + 38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125 + 40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221 + 41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009 + 42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063 + 43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019 + 44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125 + 45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221 + 46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009 + 47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063 + 48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019 + 16 17 18 19 20 + 16 2S 0.21795 + 17 3S 0.23596 0.27824 + 18 4PX -0.03993 -0.12071 0.28768 + 19 4PY -0.02761 -0.05211 0.03298 0.25945 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455 + 21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000 + 22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350 + 24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000 + 28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000 + 29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000 + 30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000 + 31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000 + 32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000 + 35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000 + 36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000 + 37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981 + 39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937 + 40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981 + 41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017 + 42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075 + 43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033 + 44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937 + 45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981 + 46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017 + 47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075 + 48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033 + 21 22 23 24 25 + 21 5PX 0.10422 + 22 5PY 0.04831 0.11171 + 23 5PZ 0.00000 0.00000 0.24427 + 24 6D 0 -0.00409 -0.00413 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019 + 26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016 + 27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000 + 28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000 + 29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000 + 30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000 + 31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000 + 32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001 + 34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000 + 35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000 + 36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000 + 37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000 + 38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043 + 39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064 + 40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076 + 41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000 + 42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001 + 43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001 + 44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064 + 45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076 + 46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000 + 47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001 + 48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001 + 26 27 28 29 30 + 26 6D-1 0.00020 + 27 6D+2 0.00000 0.00071 + 28 6D-2 0.00000 -0.00019 0.00032 + 29 3 H 1S 0.00000 0.00057 -0.00378 0.19306 + 30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524 + 31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402 + 32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143 + 33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404 + 35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016 + 36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168 + 37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050 + 38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149 + 42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044 + 43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116 + 44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149 + 47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044 + 48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116 + 31 32 33 34 35 + 31 3PX 0.00114 + 32 3PY -0.00027 0.00015 + 33 3PZ 0.00000 0.00000 0.00020 + 34 4 H 1S -0.00011 -0.00083 0.00000 0.19247 + 35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086 + 36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435 + 37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133 + 38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326 + 40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321 + 41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046 + 42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052 + 43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019 + 44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326 + 45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321 + 46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046 + 47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052 + 48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019 + 36 37 38 39 40 + 36 3PX 0.00323 + 37 3PY -0.00111 0.00100 + 38 3PZ 0.00000 0.00000 0.00097 + 39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498 + 40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610 + 41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187 + 42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180 + 43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384 + 44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618 + 45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469 + 46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202 + 47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116 + 48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048 + 41 42 43 44 45 + 41 3PX 0.00037 + 42 3PY 0.00019 0.00023 + 43 3PZ 0.00035 0.00032 0.00089 + 44 6 H 1S 0.00268 0.00127 -0.00404 0.19498 + 45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610 + 46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187 + 47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180 + 48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384 + 46 47 48 + 46 3PX 0.00037 + 47 3PY 0.00019 0.00023 + 48 3PZ -0.00035 -0.00032 0.00089 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02879 + 2 2S -0.05273 0.14615 + 3 3S -0.04687 0.08192 0.04910 + 4 4PX 0.00047 -0.00280 0.00696 0.19496 + 5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651 + 8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734 + 14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225 + 15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843 + 16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919 + 17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896 + 18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847 + 19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705 + 22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591 + 28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410 + 29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831 + 30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900 + 31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384 + 32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847 + 35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952 + 36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390 + 37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 40 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430 + 44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 45 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430 + 6 7 8 9 10 + 6 4PZ 0.19017 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 -0.00599 0.01767 + 9 5PZ 0.07571 0.00000 0.00000 0.03039 + 10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117 + 11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000 + 12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000 + 13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112 + 14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049 + 15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259 + 16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516 + 17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387 + 18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206 + 19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277 + 20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000 + 21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228 + 22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850 + 23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000 + 24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034 + 25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000 + 26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000 + 27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044 + 28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015 + 29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496 + 30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209 + 31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024 + 32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035 + 33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000 + 34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009 + 35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063 + 36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004 + 37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047 + 38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000 + 39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551 + 40 2S 0.06407 0.01397 0.00433 0.02455 0.00261 + 41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007 + 42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014 + 43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040 + 44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551 + 45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261 + 46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007 + 47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014 + 48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00052 + 12 6D-1 0.00049 0.00168 + 13 6D+2 0.00000 0.00000 0.00260 + 14 6D-2 0.00000 0.00000 -0.00015 0.00129 + 15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286 + 16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711 + 17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566 + 18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886 + 19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252 + 20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084 + 22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890 + 23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027 + 25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000 + 26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087 + 28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083 + 29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627 + 30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343 + 31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002 + 32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035 + 33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458 + 35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153 + 36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749 + 37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143 + 38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125 + 40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221 + 41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009 + 42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063 + 43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019 + 44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125 + 45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221 + 46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009 + 47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063 + 48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019 + 16 17 18 19 20 + 16 2S 0.21795 + 17 3S 0.23596 0.27824 + 18 4PX -0.03993 -0.12071 0.28768 + 19 4PY -0.02761 -0.05211 0.03298 0.25945 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455 + 21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000 + 22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350 + 24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000 + 28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000 + 29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000 + 30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000 + 31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000 + 32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000 + 35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000 + 36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000 + 37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981 + 39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937 + 40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981 + 41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017 + 42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075 + 43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033 + 44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937 + 45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981 + 46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017 + 47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075 + 48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033 + 21 22 23 24 25 + 21 5PX 0.10422 + 22 5PY 0.04831 0.11171 + 23 5PZ 0.00000 0.00000 0.24427 + 24 6D 0 -0.00409 -0.00413 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019 + 26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016 + 27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000 + 28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000 + 29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000 + 30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000 + 31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000 + 32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001 + 34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000 + 35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000 + 36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000 + 37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000 + 38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043 + 39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064 + 40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076 + 41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000 + 42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001 + 43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001 + 44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064 + 45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076 + 46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000 + 47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001 + 48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001 + 26 27 28 29 30 + 26 6D-1 0.00020 + 27 6D+2 0.00000 0.00071 + 28 6D-2 0.00000 -0.00019 0.00032 + 29 3 H 1S 0.00000 0.00057 -0.00378 0.19306 + 30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524 + 31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402 + 32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143 + 33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404 + 35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016 + 36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168 + 37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050 + 38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149 + 42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044 + 43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116 + 44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149 + 47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044 + 48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116 + 31 32 33 34 35 + 31 3PX 0.00114 + 32 3PY -0.00027 0.00015 + 33 3PZ 0.00000 0.00000 0.00020 + 34 4 H 1S -0.00011 -0.00083 0.00000 0.19247 + 35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086 + 36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435 + 37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133 + 38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326 + 40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321 + 41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046 + 42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052 + 43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019 + 44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326 + 45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321 + 46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046 + 47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052 + 48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019 + 36 37 38 39 40 + 36 3PX 0.00323 + 37 3PY -0.00111 0.00100 + 38 3PZ 0.00000 0.00000 0.00097 + 39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498 + 40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610 + 41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187 + 42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180 + 43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384 + 44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618 + 45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469 + 46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202 + 47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116 + 48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048 + 41 42 43 44 45 + 41 3PX 0.00037 + 42 3PY 0.00019 0.00023 + 43 3PZ 0.00035 0.00032 0.00089 + 44 6 H 1S 0.00268 0.00127 -0.00404 0.19498 + 45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610 + 46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187 + 47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180 + 48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384 + 46 47 48 + 46 3PX 0.00037 + 47 3PY 0.00019 0.00023 + 48 3PZ -0.00035 -0.00032 0.00089 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05758 + 2 2S -0.02174 0.29230 + 3 3S -0.01684 0.13114 0.09819 + 4 4PX 0.00000 0.00000 0.00000 0.38992 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.29201 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09162 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05143 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00007 0.00059 0.00000 -0.00074 + 16 2S -0.00001 0.00069 -0.00591 0.00000 0.01242 + 17 3S -0.00013 -0.00134 -0.01245 0.00000 0.01604 + 18 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 19 4PY -0.00029 0.01689 0.00662 0.00000 0.06254 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00494 0.00000 + 22 5PY -0.00428 0.04149 0.01428 0.00000 0.07132 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00001 0.00036 0.00005 0.00000 0.00056 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00004 0.00105 0.00022 0.00000 0.00185 + 28 6D-2 0.00000 0.00000 0.00000 0.00078 0.00000 + 29 3 H 1S -0.00372 0.05094 0.03497 0.12627 0.00876 + 30 2S -0.00090 0.01288 0.00742 0.02564 0.00110 + 31 3PX -0.00091 0.00730 0.00247 0.00673 0.00135 + 32 3PY -0.00007 0.00054 0.00013 0.00129 0.00070 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00002 -0.00110 -0.00538 -0.00082 -0.00301 + 35 2S 0.00010 -0.00119 -0.00172 -0.00221 -0.00506 + 36 3PX 0.00000 -0.00010 -0.00032 0.00001 -0.00031 + 37 3PY 0.00000 0.00009 -0.00011 0.00015 0.00071 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577 + 40 2S -0.00058 0.00804 0.01226 0.00642 0.00314 + 41 3PX -0.00020 0.00161 0.00056 0.00053 0.00037 + 42 3PY -0.00014 0.00112 0.00036 0.00041 0.00045 + 43 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170 + 44 6 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577 + 45 2S -0.00058 0.00804 0.01226 0.00642 0.00314 + 46 3PX -0.00020 0.00161 0.00056 0.00053 0.00037 + 47 3PY -0.00014 0.00112 0.00036 0.00041 0.00045 + 48 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170 + 6 7 8 9 10 + 6 4PZ 0.38034 + 7 5PX 0.00000 0.07845 + 8 5PY 0.00000 0.00000 0.03534 + 9 5PZ 0.08037 0.00000 0.00000 0.06078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00233 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00051 0.00000 -0.00014 + 16 2S 0.00000 0.00000 0.00744 0.00000 0.00149 + 17 3S 0.00000 0.00000 0.01185 0.00000 0.00103 + 18 4PX 0.00000 0.00230 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.01099 0.00000 0.00349 + 20 4PZ -0.00014 0.00000 0.00000 0.00212 0.00000 + 21 5PX 0.00000 0.00217 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.01136 0.00000 0.00094 + 23 5PZ -0.00679 0.00000 0.00000 0.00074 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00067 0.00000 0.00000 0.00028 0.00000 + 27 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00005 + 28 6D-2 0.00000 0.00040 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.07840 0.00861 0.00000 0.00200 + 30 2S 0.00000 0.02781 0.00252 0.00000 0.00016 + 31 3PX 0.00000 -0.00004 0.00038 0.00000 0.00004 + 32 3PY 0.00000 0.00024 0.00017 0.00000 0.00002 + 33 3PZ 0.00273 0.00000 0.00000 0.00143 0.00000 + 34 4 H 1S 0.00000 -0.00066 -0.01251 0.00000 0.00001 + 35 2S 0.00000 -0.00320 -0.00825 0.00000 -0.00006 + 36 3PX 0.00000 -0.00002 -0.00065 0.00000 0.00000 + 37 3PY 0.00000 0.00042 0.00035 0.00000 0.00007 + 38 3PZ -0.00001 0.00000 0.00000 0.00005 0.00000 + 39 5 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215 + 40 2S 0.02175 0.00657 0.00179 0.02125 0.00020 + 41 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003 + 42 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006 + 43 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011 + 44 6 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215 + 45 2S 0.02175 0.00657 0.00179 0.02125 0.00020 + 46 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003 + 47 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006 + 48 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011 + 11 12 13 14 15 + 11 6D+1 0.00105 + 12 6D-1 0.00000 0.00337 + 13 6D+2 0.00000 0.00000 0.00520 + 14 6D-2 0.00000 0.00000 0.00000 0.00257 + 15 2 O 1S 0.00000 0.00000 -0.00050 0.00000 2.08571 + 16 2S 0.00000 0.00000 0.00538 0.00000 -0.03923 + 17 3S 0.00000 0.00000 0.00497 0.00000 -0.04252 + 18 4PX 0.00000 0.00000 0.00000 0.00503 0.00000 + 19 4PY 0.00000 0.00000 0.00926 0.00000 0.00000 + 20 4PZ 0.00000 0.00670 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00664 0.00000 + 22 5PY 0.00000 0.00000 0.00226 0.00000 0.00000 + 23 5PZ 0.00000 0.01162 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00027 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00005 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00560 0.00260 0.00001 + 30 2S 0.00000 0.00000 0.00041 0.00027 0.00011 + 31 3PX 0.00000 0.00000 0.00005 0.00009 0.00000 + 32 3PY 0.00000 0.00000 -0.00008 -0.00017 0.00000 + 33 3PZ -0.00028 0.00008 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.00046 0.00191 -0.00242 + 35 2S 0.00000 0.00000 -0.00032 0.00040 0.00020 + 36 3PX 0.00000 0.00000 -0.00004 0.00008 -0.00148 + 37 3PY 0.00000 0.00000 0.00007 0.00021 -0.00009 + 38 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000 + 40 2S 0.00034 0.00042 0.00000 0.00012 -0.00006 + 41 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000 + 42 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 43 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000 + 44 6 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000 + 45 2S 0.00034 0.00042 0.00000 0.00012 -0.00006 + 46 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000 + 47 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 48 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000 + 16 17 18 19 20 + 16 2S 0.43589 + 17 3S 0.37386 0.55647 + 18 4PX 0.00000 0.00000 0.57535 + 19 4PY 0.00000 0.00000 0.00000 0.51890 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80910 + 21 5PX 0.00000 0.00000 0.16895 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.16780 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31429 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00027 -0.00335 -0.00040 -0.00017 0.00000 + 30 2S -0.00167 -0.00832 -0.00186 -0.00035 0.00000 + 31 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 32 3PY 0.00001 -0.00005 -0.00003 0.00008 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.03003 0.00066 0.10750 0.01019 0.00000 + 35 2S -0.00231 -0.01762 0.00847 0.00163 0.00000 + 36 3PX 0.01220 0.00745 0.01282 0.00366 0.00000 + 37 3PY 0.00072 -0.00039 0.00488 0.00197 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00767 + 39 5 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032 + 40 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199 + 41 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 42 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001 + 43 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 + 44 6 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032 + 45 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199 + 46 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 47 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001 + 48 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 + 21 22 23 24 25 + 21 5PX 0.20844 + 22 5PY 0.00000 0.22343 + 23 5PZ 0.00000 0.00000 0.48853 + 24 6D 0 0.00000 0.00000 0.00000 0.00051 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00467 0.00093 0.00000 0.00003 0.00000 + 30 2S -0.00645 0.00167 0.00000 0.00003 0.00000 + 31 3PX -0.00001 0.00005 0.00000 0.00000 0.00000 + 32 3PY -0.00034 0.00070 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 + 34 4 H 1S 0.12181 0.00592 0.00000 0.00081 0.00000 + 35 2S 0.01661 0.00258 0.00000 0.00001 0.00000 + 36 3PX 0.00129 0.00148 0.00000 0.00005 0.00000 + 37 3PY 0.00255 0.00406 0.00000 0.00002 0.00000 + 38 3PZ 0.00000 0.00000 0.01199 0.00000 0.00026 + 39 5 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000 + 40 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001 + 41 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000 + 42 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000 + 43 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000 + 44 6 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000 + 45 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001 + 46 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000 + 47 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000 + 48 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00040 + 27 6D+2 0.00000 0.00141 + 28 6D-2 0.00000 0.00000 0.00065 + 29 3 H 1S 0.00000 -0.00001 0.00010 0.38613 + 30 2S 0.00000 -0.00003 0.00006 0.09074 0.05047 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00288 0.00012 0.00007 0.00206 + 35 2S 0.00000 0.00008 0.00002 0.00178 0.00359 + 36 3PX 0.00000 0.00013 0.00006 0.00000 0.00009 + 37 3PY 0.00000 0.00008 0.00014 0.00000 0.00003 + 38 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804 + 40 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150 + 41 3PX 0.00000 0.00000 0.00000 0.00070 0.00038 + 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 43 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 + 44 6 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804 + 45 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150 + 46 3PX 0.00000 0.00000 0.00000 0.00070 0.00038 + 47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 + 31 32 33 34 35 + 31 3PX 0.00228 + 32 3PY 0.00000 0.00030 + 33 3PZ 0.00000 0.00000 0.00041 + 34 4 H 1S 0.00000 0.00000 0.00000 0.38494 + 35 2S 0.00005 0.00001 0.00000 0.05454 0.02172 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065 + 40 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192 + 41 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001 + 42 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 43 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001 + 44 6 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065 + 45 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192 + 46 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001 + 47 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 48 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001 + 36 37 38 39 40 + 36 3PX 0.00645 + 37 3PY 0.00000 0.00200 + 38 3PZ 0.00000 0.00000 0.00194 + 39 5 H 1S 0.00000 -0.00002 -0.00002 0.38995 + 40 2S -0.00001 -0.00018 -0.00013 0.10601 0.07220 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 -0.00002 -0.00002 -0.00304 -0.01182 + 45 2S -0.00001 -0.00018 -0.00013 -0.01182 -0.01469 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00061 0.00014 + 41 42 43 44 45 + 41 3PX 0.00075 + 42 3PY 0.00000 0.00046 + 43 3PZ 0.00000 0.00000 0.00177 + 44 6 H 1S 0.00000 0.00000 0.00061 0.38995 + 45 2S 0.00000 0.00000 0.00014 0.10601 0.07220 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00075 + 47 3PY 0.00000 0.00046 + 48 3PZ 0.00000 0.00000 0.00177 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99846 0.99923 0.99923 0.00000 + 2 2S 0.65719 0.32859 0.32859 0.00000 + 3 3S 0.37255 0.18628 0.18628 0.00000 + 4 4PX 0.70796 0.35398 0.35398 0.00000 + 5 4PY 0.55452 0.27726 0.27726 0.00000 + 6 4PZ 0.69296 0.34648 0.34648 0.00000 + 7 5PX 0.32752 0.16376 0.16376 0.00000 + 8 5PY 0.13771 0.06886 0.06886 0.00000 + 9 5PZ 0.29144 0.14572 0.14572 0.00000 + 10 6D 0 0.01577 0.00788 0.00788 0.00000 + 11 6D+1 0.00909 0.00455 0.00455 0.00000 + 12 6D-1 0.02998 0.01499 0.01499 0.00000 + 13 6D+2 0.03176 0.01588 0.01588 0.00000 + 14 6D-2 0.02179 0.01089 0.01089 0.00000 + 15 2 O 1S 1.99879 0.99940 0.99940 0.00000 + 16 2S 0.83221 0.41610 0.41610 0.00000 + 17 3S 0.89690 0.44845 0.44845 0.00000 + 18 4PX 0.88145 0.44073 0.44073 0.00000 + 19 4PY 0.80845 0.40422 0.40422 0.00000 + 20 4PZ 1.13510 0.56755 0.56755 0.00000 + 21 5PX 0.50559 0.25279 0.25279 0.00000 + 22 5PY 0.52018 0.26009 0.26009 0.00000 + 23 5PZ 0.79097 0.39549 0.39549 0.00000 + 24 6D 0 0.00250 0.00125 0.00125 0.00000 + 25 6D+1 0.00061 0.00030 0.00030 0.00000 + 26 6D-1 0.00154 0.00077 0.00077 0.00000 + 27 6D+2 0.00800 0.00400 0.00400 0.00000 + 28 6D-2 0.00241 0.00121 0.00121 0.00000 + 29 3 H 1S 0.76111 0.38055 0.38055 0.00000 + 30 2S 0.16881 0.08440 0.08440 0.00000 + 31 3PX 0.02030 0.01015 0.01015 0.00000 + 32 3PY 0.00350 0.00175 0.00175 0.00000 + 33 3PZ 0.00573 0.00286 0.00286 0.00000 + 34 4 H 1S 0.69221 0.34610 0.34610 0.00000 + 35 2S 0.06449 0.03224 0.03224 0.00000 + 36 3PX 0.04283 0.02141 0.02141 0.00000 + 37 3PY 0.01752 0.00876 0.00876 0.00000 + 38 3PZ 0.02163 0.01082 0.01082 0.00000 + 39 5 H 1S 0.76575 0.38288 0.38288 0.00000 + 40 2S 0.18877 0.09439 0.09439 0.00000 + 41 3PX 0.00833 0.00417 0.00417 0.00000 + 42 3PY 0.00532 0.00266 0.00266 0.00000 + 43 3PZ 0.01605 0.00803 0.00803 0.00000 + 44 6 H 1S 0.76575 0.38288 0.38288 0.00000 + 45 2S 0.18877 0.09439 0.09439 0.00000 + 46 3PX 0.00833 0.00417 0.00417 0.00000 + 47 3PY 0.00532 0.00266 0.00266 0.00000 + 48 3PZ 0.01605 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652 + 2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958 + 3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451 + 4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468 + 5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702 + 6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.151292 0.000000 + 2 O -0.384705 0.000000 + 3 H 0.040554 0.000000 + 4 H 0.161316 0.000000 + 5 H 0.015771 0.000000 + 6 H 0.015771 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.223389 0.000000 + 2 O -0.223389 0.000000 + Electronic spatial extent (au): = 83.8698 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5305 YY= -13.0789 ZZ= -13.5276 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.1818 YY= -0.3665 ZZ= -0.8153 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891 + XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967 + XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647 + N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02 + Symmetry A' KE= 1.083673374090D+02 + Symmetry A" KE= 6.557800025167D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.550918 29.200392 + 2 O -11.276075 16.029751 + 3 O -1.351729 2.553103 + 4 O -0.919679 1.499531 + 5 O -0.683857 1.591826 + 6 O -0.612631 1.284463 + 7 O -0.586113 1.631982 + 8 O -0.495703 1.677083 + 9 O -0.442318 1.994437 + 10 V 0.184345 0.661494 + 11 V 0.223456 0.799064 + 12 V 0.266799 0.632320 + 13 V 0.267424 0.650586 + 14 V 0.365296 1.273612 + 15 V 0.627481 1.239129 + 16 V 0.643599 1.267797 + 17 V 0.728946 2.539585 + 18 V 0.803682 2.063072 + 19 V 0.858214 2.096077 + 20 V 0.896215 2.280432 + 21 V 0.898803 2.283660 + 22 V 1.114950 2.360692 + 23 V 1.149355 2.375083 + 24 V 1.167592 2.007929 + 25 V 1.275191 2.984651 + 26 V 1.329142 2.879216 + 27 V 1.451430 2.311788 + 28 V 1.593583 2.125727 + 29 V 1.658770 2.284695 + 30 V 1.676106 2.038959 + 31 V 1.863754 2.298460 + 32 V 1.903894 2.742633 + 33 V 1.934163 2.892413 + 34 V 1.943949 2.639876 + 35 V 2.010493 2.882292 + 36 V 2.132689 2.954453 + 37 V 2.289357 3.167519 + 38 V 2.359919 2.872378 + 39 V 2.397498 3.649208 + 40 V 2.509366 4.190303 + 41 V 2.739157 4.347006 + 42 V 2.746216 4.235878 + 43 V 2.770593 4.407246 + 44 V 3.305180 4.447509 + 45 V 3.398434 4.583406 + 46 V 3.437916 4.777743 + 47 V 3.600965 5.020995 + 48 V 4.088321 5.678321 + Total kinetic energy from orbitals= 1.149251374342D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1 + ,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1 + .,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1 + 0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF + =-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2 + -0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204 + 61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN + INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT + ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED + ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, + MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. + -- CLEMENS WINKLER, BER. 33, 1697(1900) + Job cpu time: 0 days 0 hours 0 minutes 21.7 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:11 2019. diff --git a/Ref/Molecules/g09/CN.inp b/Ref/Molecules/g09/CN.inp deleted file mode 100644 index 1f8ab2a..0000000 --- a/Ref/Molecules/g09/CN.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -C -N,1,R - -R=1.16945125 diff --git a/Ref/Molecules/g09/CN.out b/Ref/Molecules/g09/CN.out new file mode 100644 index 0000000..2bb3ce6 --- /dev/null +++ b/Ref/Molecules/g09/CN.out @@ -0,0 +1,1354 @@ + Entering Gaussian System, Link 0=g09 + Input=CN.inp + Output=CN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39865.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39866. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:11 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + N 1 R + Variables: + R 1.16945 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.169451 + --------------------------------------------------------------------- + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.629705 + 2 7 0 0.000000 0.000000 0.539747 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 + Leave Link 202 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.189969085987 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.189969085987 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.189969085987 + 0.5500000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.019973502274 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.019973502274 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.019973502274 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.019973502274 + 0.8170000000D+00 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 19.0050186023 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 2.15D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.1629706944037 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941857. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.1349561435939 + DIIS: error= 4.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.1349561435939 IErMin= 1 ErrMin= 4.44D-02 + ErrMax= 4.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-02 BMatP= 7.88D-02 + IDIUse=3 WtCom= 5.56D-01 WtEn= 4.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.448 Goal= None Shift= 0.000 + GapD= 0.448 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.90D-03 MaxDP=1.24D-01 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.1437721281443 Delta-E= -0.008815984550 Rises=F Damp=F + DIIS: error= 3.61D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.1437721281443 IErMin= 2 ErrMin= 3.61D-02 + ErrMax= 3.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-02 BMatP= 7.88D-02 + IDIUse=3 WtCom= 6.39D-01 WtEn= 3.61D-01 + Coeff-Com: 0.438D+00 0.562D+00 + Coeff-En: 0.446D+00 0.554D+00 + Coeff: 0.441D+00 0.559D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=6.54D-03 MaxDP=6.40D-02 DE=-8.82D-03 OVMax= 7.78D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.1898728453248 Delta-E= -0.046100717180 Rises=F Damp=F + DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.1898728453248 IErMin= 3 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-03 BMatP= 5.18D-02 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: -0.160D-01 0.231D+00 0.785D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.136D-01 0.196D+00 0.817D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=1.99D-03 MaxDP=3.18D-02 DE=-4.61D-02 OVMax= 2.44D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.1949876610073 Delta-E= -0.005114815683 Rises=F Damp=F + DIIS: error= 1.89D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.1949876610073 IErMin= 4 ErrMin= 1.89D-03 + ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 5.57D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 + Coeff-Com: -0.134D-01 0.566D-02 0.398D-01 0.968D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.132D-01 0.555D-02 0.391D-01 0.969D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=8.93D-04 MaxDP=9.90D-03 DE=-5.11D-03 OVMax= 3.90D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.1957774369713 Delta-E= -0.000789775964 Rises=F Damp=F + DIIS: error= 2.05D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.1957774369713 IErMin= 4 ErrMin= 1.89D-03 + ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.89D-05 + IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 + Coeff-Com: 0.648D-02 0.173D-01-0.153D+00-0.444D+00 0.157D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.117D-02 0.313D-02-0.276D-01-0.804D-01 0.110D+01 + Gap= 0.396 Goal= None Shift= 0.000 + RMSDP=6.71D-04 MaxDP=6.29D-03 DE=-7.90D-04 OVMax= 6.84D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.1961794329437 Delta-E= -0.000401995972 Rises=F Damp=F + DIIS: error= 8.44D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.1961794329437 IErMin= 6 ErrMin= 8.44D-04 + ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 6.89D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03 + Coeff-Com: -0.563D-02-0.605D-01 0.286D+00-0.894D-01-0.231D+01 0.318D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.558D-02-0.600D-01 0.283D+00-0.886D-01-0.229D+01 0.316D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.26D-02 DE=-4.02D-04 OVMax= 5.50D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -92.1964181048990 Delta-E= -0.000238671955 Rises=F Damp=F + DIIS: error= 7.34D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.1964181048990 IErMin= 7 ErrMin= 7.34D-04 + ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 2.64D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 + Coeff-Com: -0.288D-02-0.168D-01 0.986D-01 0.100D+00-0.646D+00 0.605D+00 + Coeff-Com: 0.861D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.286D-02-0.167D-01 0.979D-01 0.996D-01-0.641D+00 0.601D+00 + Coeff: 0.862D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=1.02D-03 DE=-2.39D-04 OVMax= 1.13D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -92.1964307210083 Delta-E= -0.000012616109 Rises=F Damp=F + DIIS: error= 1.99D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.1964307210083 IErMin= 8 ErrMin= 1.99D-04 + ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 8.04D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 + Coeff-Com: 0.690D-03 0.820D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00 + Coeff-Com: -0.290D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.689D-03 0.819D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00 + Coeff: -0.289D+00 0.128D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=8.54D-05 MaxDP=6.99D-04 DE=-1.26D-05 OVMax= 6.46D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -92.1964326981094 Delta-E= -0.000001977101 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.1964326981094 IErMin= 9 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 9.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02 + Coeff-Com: 0.483D-01-0.154D+00 0.112D+01 + Coeff: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02 + Coeff: 0.483D-01-0.154D+00 0.112D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=1.52D-04 DE=-1.98D-06 OVMax= 1.14D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -92.1964327255531 Delta-E= -0.000000027444 Rises=F Damp=F + DIIS: error= 7.96D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.1964327255531 IErMin=10 ErrMin= 7.96D-06 + ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 7.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02 + Coeff-Com: 0.728D-02-0.458D-01 0.669D-01 0.970D+00 + Coeff: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02 + Coeff: 0.728D-02-0.458D-01 0.669D-01 0.970D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=4.12D-06 MaxDP=3.98D-05 DE=-2.74D-08 OVMax= 2.64D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -92.1964327313261 Delta-E= -0.000000005773 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -92.1964327313261 IErMin=11 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03 + Coeff-Com: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01 + Coeff: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03 + Coeff: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=7.87D-07 MaxDP=7.11D-06 DE=-5.77D-09 OVMax= 5.44D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -92.1964327314377 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -92.1964327314377 IErMin=12 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 4.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04 + Coeff-Com: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01 + Coeff: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04 + Coeff: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=1.76D-06 DE=-1.12D-10 OVMax= 1.24D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -92.1964327314441 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 4.51D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -92.1964327314441 IErMin=13 ErrMin= 4.51D-08 + ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-14 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04 + Coeff-Com: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02 + Coeff-Com: 0.102D+01 + Coeff: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04 + Coeff: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02 + Coeff: 0.102D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=3.31D-08 MaxDP=3.07D-07 DE=-6.47D-12 OVMax= 2.13D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -92.1964327314445 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.63D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -92.1964327314445 IErMin=14 ErrMin= 5.63D-09 + ErrMax= 5.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-16 BMatP= 5.54D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05 + Coeff-Com: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01 + Coeff-Com: -0.108D+00 0.114D+01 + Coeff: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05 + Coeff: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01 + Coeff: -0.108D+00 0.114D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=8.58D-09 DE=-4.12D-13 OVMax= 9.15D-09 + + SCF Done: E(ROHF) = -92.1964327314 A.U. after 14 cycles + NFock= 14 Conv=0.11D-08 -V/T= 2.0027 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.195102169855D+01 PE=-2.539258558864D+02 EE= 5.077338285408D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.52D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 5.41D-05 + Largest valence mixing into a core orbital is 1.21D-04 + Largest core mixing into a valence orbital is 5.70D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 6 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22 + Singles contribution to E2= -0.2544723531D-02 + Leave Link 801 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33371717 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 790826 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33371717 + LASXX= 7805 LTotXX= 7805 LenRXX= 48360 + LTotAB= 6015 MaxLAS= 48360 LenRXY= 6015 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 775271 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1496922386D-01 E2= -0.3824268450D-01 + alpha-beta T2 = 0.8059547603D-01 E2= -0.1947103872D+00 + beta-beta T2 = 0.1451708542D-01 E2= -0.3333921076D-01 + ANorm= 0.1054705962D+01 + E2 = -0.2688370060D+00 EUMP2 = -0.92465269737476D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.92196432731D+02 E(PMP2)= -0.92465269737D+02 + Leave Link 804 at Mon Mar 25 23:50:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.24935176D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.4215302D-02 conv= 1.00D-05. + RLE energy= -0.2630778145 + E3= 0.32553095D-02 EROMP3= -0.92462014428D+02 + E4(SDQ)= -0.12117950D-01 ROMP4(SDQ)= -0.92474132378D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26294757 E(Corr)= -92.459380301 + NORM(A)= 0.10518577D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7223305D-01 conv= 1.00D-05. + RLE energy= -0.2624515140 + DE(Corr)= -0.25921464 E(CORR)= -92.455647369 Delta= 3.73D-03 + NORM(A)= 0.10515705D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.1596848D-01 conv= 1.00D-05. + RLE energy= -0.2699600506 + DE(Corr)= -0.26155934 E(CORR)= -92.457992071 Delta=-2.34D-03 + NORM(A)= 0.10583852D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.7001638D-01 conv= 1.00D-05. + RLE energy= -0.2980588734 + DE(Corr)= -0.26875917 E(CORR)= -92.465191900 Delta=-7.20D-03 + NORM(A)= 0.11579719D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.9028654D-01 conv= 1.00D-05. + RLE energy= -0.2819306324 + DE(Corr)= -0.30359383 E(CORR)= -92.500026559 Delta=-3.48D-02 + NORM(A)= 0.10898685D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.9969703D-02 conv= 1.00D-05. + RLE energy= -0.2800258618 + DE(Corr)= -0.28153569 E(CORR)= -92.477968419 Delta= 2.21D-02 + NORM(A)= 0.10887151D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4170081D-02 conv= 1.00D-05. + RLE energy= -0.2801437140 + DE(Corr)= -0.27993473 E(CORR)= -92.476367457 Delta= 1.60D-03 + NORM(A)= 0.10930516D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.8862388D-03 conv= 1.00D-05. + RLE energy= -0.2801593985 + DE(Corr)= -0.28034940 E(CORR)= -92.476782135 Delta=-4.15D-04 + NORM(A)= 0.10926517D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7842338D-03 conv= 1.00D-05. + RLE energy= -0.2801641900 + DE(Corr)= -0.28013795 E(CORR)= -92.476570680 Delta= 2.11D-04 + NORM(A)= 0.10930465D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.1962154D-03 conv= 1.00D-05. + RLE energy= -0.2801393030 + DE(Corr)= -0.28016182 E(CORR)= -92.476594555 Delta=-2.39D-05 + NORM(A)= 0.10929755D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0187160D-03 conv= 1.00D-05. + RLE energy= -0.2801810930 + DE(Corr)= -0.28014840 E(CORR)= -92.476581132 Delta= 1.34D-05 + NORM(A)= 0.10931438D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.3981083D-04 conv= 1.00D-05. + RLE energy= -0.2801650244 + DE(Corr)= -0.28016710 E(CORR)= -92.476599835 Delta=-1.87D-05 + NORM(A)= 0.10931569D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9270304D-04 conv= 1.00D-05. + RLE energy= -0.2801718586 + DE(Corr)= -0.28017069 E(CORR)= -92.476603421 Delta=-3.59D-06 + NORM(A)= 0.10931573D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0808903D-04 conv= 1.00D-05. + RLE energy= -0.2801665300 + DE(Corr)= -0.28016762 E(CORR)= -92.476600356 Delta= 3.06D-06 + NORM(A)= 0.10931504D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.5760941D-05 conv= 1.00D-05. + RLE energy= -0.2801664221 + DE(Corr)= -0.28016734 E(CORR)= -92.476600072 Delta= 2.85D-07 + NORM(A)= 0.10931460D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2954077D-05 conv= 1.00D-05. + RLE energy= -0.2801666508 + DE(Corr)= -0.28016660 E(CORR)= -92.476599328 Delta= 7.44D-07 + NORM(A)= 0.10931461D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.8547393D-06 conv= 1.00D-05. + RLE energy= -0.2801666470 + DE(Corr)= -0.28016668 E(CORR)= -92.476599414 Delta=-8.60D-08 + NORM(A)= 0.10931455D+01 + CI/CC converged in 17 iterations to DelEn=-8.60D-08 Conv= 1.00D-07 ErrA1= 4.85D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.219384D+00 + ABAB 7 6 8 8 -0.102454D+00 + ABAB 6 5 9 9 -0.102454D+00 + Largest amplitude= 2.19D-01 + Time for triples= 6.04 seconds. + T4(CCSD)= -0.17427314D-01 + T5(CCSD)= 0.36825540D-02 + CCSD(T)= -0.92490344174D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 10.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527 + Alpha occ. eigenvalues -- -0.51978 -0.51978 + Alpha virt. eigenvalues -- 0.15761 0.15761 0.37264 0.64623 0.64623 + Alpha virt. eigenvalues -- 0.65068 0.86519 1.02212 1.03264 1.03264 + Alpha virt. eigenvalues -- 1.30259 1.30259 1.47862 1.47862 1.55823 + Alpha virt. eigenvalues -- 2.16062 2.16062 2.23881 2.67206 2.67206 + Alpha virt. eigenvalues -- 3.09578 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527 + 1 1 C 1S 0.00008 0.99735 -0.13688 0.11132 0.00000 + 2 2S -0.00055 0.01502 0.28029 -0.26870 0.00000 + 3 3S 0.00322 -0.00427 0.13145 -0.14212 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.40747 + 6 4PZ -0.00088 -0.00008 0.21709 -0.09106 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23331 + 9 5PZ 0.00160 0.00013 0.01867 0.03436 0.00000 + 10 6D 0 -0.00079 0.00046 0.02873 -0.00054 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.04640 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.99740 -0.00090 -0.18026 -0.12289 0.00000 + 16 2S 0.01591 -0.00012 0.37453 0.28003 0.00000 + 17 3S -0.00618 0.00133 0.28072 0.43228 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.43852 + 20 4PZ -0.00260 -0.00063 -0.17629 0.44847 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.27884 + 23 5PZ 0.00193 -0.00025 -0.03383 0.26838 0.00000 + 24 6D 0 0.00080 0.00065 0.02338 -0.02604 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03977 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.51978 -0.51978 0.15761 0.15761 0.37264 + 1 1 C 1S 0.00000 0.11914 0.00000 0.00000 0.04299 + 2 2S 0.00000 -0.30200 0.00000 0.00000 -0.01015 + 3 3S 0.00000 -0.48074 0.00000 0.00000 -2.55648 + 4 4PX 0.40747 0.00000 0.38791 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.38791 0.00000 + 6 4PZ 0.00000 0.52831 0.00000 0.00000 0.03955 + 7 5PX 0.23331 0.00000 0.76157 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.76157 0.00000 + 9 5PZ 0.00000 0.19493 0.00000 0.00000 -2.32900 + 10 6D 0 0.00000 -0.02137 0.00000 0.00000 -0.05796 + 11 6D+1 0.04640 0.00000 -0.04496 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 -0.04496 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.01792 0.00000 0.00000 -0.10380 + 16 2S 0.00000 0.05411 0.00000 0.00000 0.06117 + 17 3S 0.00000 -0.03265 0.00000 0.00000 2.89548 + 18 4PX 0.43852 0.00000 -0.39824 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.39824 0.00000 + 20 4PZ 0.00000 -0.24522 0.00000 0.00000 -0.08726 + 21 5PX 0.27884 0.00000 -0.65794 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 -0.65794 0.00000 + 23 5PZ 0.00000 -0.14063 0.00000 0.00000 -1.10370 + 24 6D 0 0.00000 0.02028 0.00000 0.00000 0.06276 + 25 6D+1 -0.03977 0.00000 -0.00747 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00747 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.64623 0.64623 0.65068 0.86519 1.02212 + 1 1 C 1S 0.00000 0.00000 0.03577 0.00942 0.00000 + 2 2S 0.00000 0.00000 -1.15250 1.01003 0.00000 + 3 3S 0.00000 0.00000 2.03408 0.50261 0.00000 + 4 4PX -0.99147 0.00000 0.00000 0.00000 0.19360 + 5 4PY 0.00000 -0.99147 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.64594 0.47264 0.00000 + 7 5PX 1.05390 0.00000 0.00000 0.00000 -0.67375 + 8 5PY 0.00000 1.05390 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.08126 0.16259 0.00000 + 10 6D 0 0.00000 0.00000 -0.04271 0.05881 0.00000 + 11 6D+1 -0.01960 0.00000 0.00000 0.00000 -0.27098 + 12 6D-1 0.00000 -0.01960 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.04380 0.07270 0.00000 + 16 2S 0.00000 0.00000 -0.16293 -0.15900 0.00000 + 17 3S 0.00000 0.00000 -0.72191 -0.89158 0.00000 + 18 4PX -0.06160 0.00000 0.00000 0.00000 -0.93759 + 19 4PY 0.00000 -0.06160 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.08378 -0.40220 0.00000 + 21 5PX -0.01090 0.00000 0.00000 0.00000 1.37761 + 22 5PY 0.00000 -0.01090 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.62405 1.64889 0.00000 + 24 6D 0 0.00000 0.00000 -0.01958 0.06814 0.00000 + 25 6D+1 0.08275 0.00000 0.00000 0.00000 0.01066 + 26 6D-1 0.00000 0.08275 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.03264 1.03264 1.30259 1.30259 1.47862 + 1 1 C 1S 0.00000 0.06430 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.49697 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.86532 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.19360 0.00000 0.00000 0.00000 -0.09675 + 6 4PZ 0.00000 -0.52800 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.67375 0.00000 0.00000 0.00000 0.21458 + 9 5PZ 0.00000 0.63449 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.53282 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.27098 0.00000 0.00000 0.00000 0.95433 + 13 6D+2 0.00000 0.00000 0.94260 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.94260 0.00000 + 15 2 N 1S 0.00000 -0.04443 0.00000 0.00000 0.00000 + 16 2S 0.00000 -0.08961 0.00000 0.00000 0.00000 + 17 3S 0.00000 -0.51333 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.93759 0.00000 0.00000 0.00000 -0.45955 + 20 4PZ 0.00000 -0.68655 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 1.37761 0.00000 0.00000 0.00000 -0.11483 + 23 5PZ 0.00000 0.50452 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 -0.20631 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.01066 0.00000 0.00000 0.00000 -0.19167 + 27 6D+2 0.00000 0.00000 0.20103 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.20103 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.47862 1.55823 2.16062 2.16062 2.23881 + 1 1 C 1S 0.00000 -0.01663 0.00000 0.00000 0.08428 + 2 2S 0.00000 0.06339 0.00000 0.00000 -0.04289 + 3 3S 0.00000 -3.54079 0.00000 0.00000 -0.20048 + 4 4PX -0.09675 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.31116 0.00000 0.00000 -0.52378 + 7 5PX 0.21458 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -2.03587 0.00000 0.00000 -0.32927 + 10 6D 0 0.00000 -0.50000 0.00000 0.00000 -1.24963 + 11 6D+1 0.95433 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.38469 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.38469 0.00000 + 15 2 N 1S 0.00000 -0.01811 0.00000 0.00000 0.03612 + 16 2S 0.00000 -1.76526 0.00000 0.00000 1.32429 + 17 3S 0.00000 5.28592 0.00000 0.00000 -0.31222 + 18 4PX -0.45955 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 -0.18368 0.00000 0.00000 -0.97239 + 21 5PX -0.11483 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.62666 0.00000 0.00000 0.49009 + 24 6D 0 0.00000 -0.08526 0.00000 0.00000 -0.09925 + 25 6D+1 -0.19167 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.99803 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.99803 0.00000 + 26 27 28 + V V V + Eigenvalues -- 2.67206 2.67206 3.09578 + 1 1 C 1S 0.00000 0.00000 -0.07774 + 2 2S 0.00000 0.00000 -1.32705 + 3 3S 0.00000 0.00000 -1.76730 + 4 4PX 0.00000 0.39937 0.00000 + 5 4PY 0.39937 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -1.29102 + 7 5PX 0.00000 0.33546 0.00000 + 8 5PY 0.33546 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.87220 + 10 6D 0 0.00000 0.00000 -0.50394 + 11 6D+1 0.00000 0.88137 0.00000 + 12 6D-1 0.88137 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 -0.06421 + 16 2S 0.00000 0.00000 -0.33042 + 17 3S 0.00000 0.00000 3.04716 + 18 4PX 0.00000 -0.13247 0.00000 + 19 4PY -0.13247 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.53723 + 21 5PX 0.00000 -0.54721 0.00000 + 22 5PY -0.54721 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -1.59289 + 24 6D 0 0.00000 0.00000 1.39045 + 25 6D+1 0.00000 1.22599 0.00000 + 26 6D-1 1.22599 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04002 + 2 2S -0.08928 0.24219 + 3 3S -0.09535 0.22015 0.26862 + 4 4PX 0.00000 0.00000 0.00000 0.16603 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603 + 6 4PZ 0.02301 -0.07423 -0.21251 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506 + 9 5PZ 0.02462 -0.06287 -0.09614 0.00000 0.00000 + 10 6D 0 -0.00608 0.01466 0.01412 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00803 -0.01265 0.00560 0.00000 0.00000 + 16 2S -0.01376 0.01338 -0.01653 0.00000 0.00000 + 17 3S 0.00713 -0.02759 -0.00886 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868 + 20 4PZ 0.04421 -0.09587 0.03098 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362 + 23 5PZ 0.01750 -0.03913 0.02503 0.00000 0.00000 + 24 6D 0 -0.00304 0.00744 -0.00297 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.33453 + 7 5PX 0.00000 0.05443 + 8 5PY 0.00000 0.00000 0.05443 + 9 5PZ 0.10391 0.00000 0.00000 0.03953 + 10 6D 0 -0.00500 0.00000 0.00000 -0.00365 0.00128 + 11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01082 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.03828 0.00000 0.00000 -0.00948 -0.00552 + 16 2S 0.08438 0.00000 0.00000 0.02719 0.00944 + 17 3S 0.00433 0.00000 0.00000 0.01372 0.00854 + 18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000 + 20 4PZ -0.20866 0.00000 0.00000 -0.03569 -0.00006 + 21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000 + 23 5PZ -0.10608 0.00000 0.00000 -0.01882 0.00189 + 24 6D 0 0.01816 0.00000 0.00000 0.00350 0.00025 + 25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00928 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00215 + 12 6D-1 0.00000 0.00215 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04273 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08702 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10931 + 18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02154 + 21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02244 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00058 + 25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00185 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22187 + 17 3S 0.22432 0.26677 + 18 4PX 0.00000 0.00000 0.19230 + 19 4PY 0.00000 0.00000 0.00000 0.19230 + 20 4PZ 0.04625 0.15240 0.00000 0.00000 0.29235 + 21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000 + 23 5PZ 0.05490 0.11109 0.00000 0.00000 0.16080 + 24 6D 0 0.00258 -0.00536 0.00000 0.00000 -0.02077 + 25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01744 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.07775 + 22 5PY 0.00000 0.07775 + 23 5PZ 0.00000 0.00000 0.09295 + 24 6D 0 0.00000 0.00000 -0.01063 0.00164 + 25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158 + 26 6D-1 0.00000 -0.01109 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00158 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02583 + 2 2S -0.05330 0.15099 + 3 3S -0.03807 0.07496 0.03750 + 4 4PX 0.00000 0.00000 0.00000 0.16603 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603 + 6 4PZ -0.03993 0.08532 0.04147 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506 + 9 5PZ 0.00140 -0.00400 -0.00242 0.00000 0.00000 + 10 6D 0 -0.00353 0.00821 0.00385 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.01017 -0.01807 -0.00301 0.00000 0.00000 + 16 2S -0.02021 0.02972 0.00949 0.00000 0.00000 + 17 3S 0.01102 -0.03745 -0.02456 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868 + 20 4PZ 0.07342 -0.16992 -0.08691 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362 + 23 5PZ 0.03425 -0.08160 -0.04258 0.00000 0.00000 + 24 6D 0 -0.00545 0.01356 0.00677 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.05542 + 7 5PX 0.00000 0.05443 + 8 5PY 0.00000 0.00000 0.05443 + 9 5PZ 0.00092 0.00000 0.00000 0.00153 + 10 6D 0 0.00629 0.00000 0.00000 0.00052 0.00083 + 11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01082 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.02882 0.00000 0.00000 -0.00599 -0.00590 + 16 2S 0.05579 0.00000 0.00000 0.01664 0.01060 + 17 3S 0.02158 0.00000 0.00000 0.02009 0.00784 + 18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000 + 20 4PZ -0.07911 0.00000 0.00000 0.01211 -0.00531 + 21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000 + 23 5PZ -0.03179 0.00000 0.00000 0.00859 -0.00112 + 24 6D 0 0.00745 0.00000 0.00000 -0.00046 0.00069 + 25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00928 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00215 + 12 6D-1 0.00000 0.00215 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04241 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08605 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10989 + 18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02593 + 21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02496 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00022 + 25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00185 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.21894 + 17 3S 0.22609 0.26571 + 18 4PX 0.00000 0.00000 0.19230 + 19 4PY 0.00000 0.00000 0.00000 0.19230 + 20 4PZ 0.05952 0.14439 0.00000 0.00000 0.23221 + 21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000 + 23 5PZ 0.06251 0.10650 0.00000 0.00000 0.12632 + 24 6D 0 0.00148 -0.00470 0.00000 0.00000 -0.01580 + 25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01744 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.07775 + 22 5PY 0.00000 0.07775 + 23 5PZ 0.00000 0.00000 0.07317 + 24 6D 0 0.00000 0.00000 -0.00778 0.00123 + 25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158 + 26 6D-1 0.00000 -0.01109 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00158 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06585 + 2 2S -0.02939 0.39318 + 3 3S -0.02396 0.23621 0.30612 + 4 4PX 0.00000 0.00000 0.00000 0.33206 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.33206 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10091 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10091 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00103 0.00017 0.00000 0.00000 + 16 2S -0.00079 0.01055 -0.00256 0.00000 0.00000 + 17 3S 0.00145 -0.02752 -0.02073 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.04874 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04874 + 20 4PZ -0.00540 0.07488 0.01034 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.07028 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.07028 + 23 5PZ -0.00822 0.07335 0.00958 0.00000 0.00000 + 24 6D 0 -0.00095 0.00582 0.00031 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00895 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00895 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.38995 + 7 5PX 0.00000 0.10886 + 8 5PY 0.00000 0.00000 0.10886 + 9 5PZ 0.05564 0.00000 0.00000 0.04106 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00211 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.00439 0.00000 0.00000 -0.00174 -0.00167 + 16 2S 0.04859 0.00000 0.00000 0.02263 0.00859 + 17 3S 0.00840 0.00000 0.00000 0.02169 0.00339 + 18 4PX 0.00000 0.04216 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04216 0.00000 0.00000 + 20 4PZ 0.09838 0.00000 0.00000 0.00127 0.00139 + 21 5PX 0.00000 0.08062 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08062 0.00000 0.00000 + 23 5PZ 0.02423 0.00000 0.00000 -0.00079 0.00007 + 24 6D 0 0.00645 0.00000 0.00000 -0.00020 0.00003 + 25 6D+1 0.00000 0.00280 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00280 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00431 + 12 6D-1 0.00000 0.00431 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08513 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03746 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03984 + 18 4PX 0.01338 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01338 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00869 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00869 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00153 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00153 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.44081 + 17 3S 0.35818 0.53248 + 18 4PX 0.00000 0.00000 0.38460 + 19 4PY 0.00000 0.00000 0.00000 0.38460 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52456 + 21 5PX 0.00000 0.00000 0.12769 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12769 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14992 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.15550 + 22 5PY 0.00000 0.15550 + 23 5PZ 0.00000 0.00000 0.16612 + 24 6D 0 0.00000 0.00000 0.00000 0.00286 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00316 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00316 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99960 0.99900 0.00060 + 2 2S 0.73605 0.44402 0.29203 0.15199 + 3 3S 0.51549 0.39694 0.11854 0.27840 + 4 4PX 0.56094 0.28047 0.28047 0.00000 + 5 4PY 0.56094 0.28047 0.28047 0.00000 + 6 4PZ 0.62725 0.51238 0.11487 0.39751 + 7 5PX 0.33535 0.16767 0.16767 0.00000 + 8 5PY 0.33535 0.16767 0.16767 0.00000 + 9 5PZ 0.13956 0.11669 0.02288 0.09381 + 10 6D 0 0.01390 0.00649 0.00741 -0.00093 + 11 6D+1 0.02791 0.01395 0.01395 0.00000 + 12 6D-1 0.02791 0.01395 0.01395 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 1.99919 0.99961 0.99959 0.00002 + 16 2S 0.84854 0.42570 0.42284 0.00286 + 17 3S 0.83751 0.42067 0.41684 0.00383 + 18 4PX 0.61658 0.30829 0.30829 0.00000 + 19 4PY 0.61658 0.30829 0.30829 0.00000 + 20 4PZ 0.85534 0.46884 0.38650 0.08233 + 21 5PX 0.44278 0.22139 0.22139 0.00000 + 22 5PY 0.44278 0.22139 0.22139 0.00000 + 23 5PZ 0.41427 0.20161 0.21266 -0.01105 + 24 6D 0 0.01432 0.00747 0.00685 0.00062 + 25 6D+1 0.01644 0.00822 0.00822 0.00000 + 26 6D-1 0.01644 0.00822 0.00822 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 4.969366 0.909870 + 2 N 0.909870 6.210894 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.960401 -0.039016 + 2 N -0.039016 0.117632 + Mulliken charges and spin densities: + 1 2 + 1 C 0.120764 0.921384 + 2 N -0.120764 0.078616 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.120764 0.921384 + 2 N -0.120764 0.078616 + Electronic spatial extent (au): = 39.6587 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.1755 Tot= 2.1755 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.0076 YY= -11.0076 ZZ= -10.1044 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3010 YY= -0.3010 ZZ= 0.6021 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6199 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.1159 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.1159 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.6308 YYYY= -10.6308 ZZZZ= -31.8273 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.5436 XXZZ= -6.9075 YYZZ= -6.9075 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.900501860234D+01 E-N=-2.539258558670D+02 KE= 9.195102169855D+01 + Symmetry A1 KE= 8.647343987344D+01 + Symmetry A2 KE= 1.476244438757D-51 + Symmetry B1 KE= 2.738790912554D+00 + Symmetry B2 KE= 2.738790912554D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.636782 22.135712 + 2 O -11.372849 16.039040 + 3 O -1.268598 2.236580 + 4 O -0.725470 2.043083 + 5 O -0.585268 1.369395 + 6 O -0.519785 1.369395 + 7 O -0.519785 1.564610 + 8 V 0.157612 1.360516 + 9 V 0.157612 1.360516 + 10 V 0.372638 0.874241 + 11 V 0.646230 1.934408 + 12 V 0.646230 1.934408 + 13 V 0.650681 1.905248 + 14 V 0.865189 1.910504 + 15 V 1.022122 2.742124 + 16 V 1.032645 2.742124 + 17 V 1.032645 3.219637 + 18 V 1.302587 1.914462 + 19 V 1.302587 1.914462 + 20 V 1.478621 2.505176 + 21 V 1.478621 2.505176 + 22 V 1.558232 2.900555 + 23 V 2.160615 2.953693 + 24 V 2.160615 2.953693 + 25 V 2.238814 4.457641 + 26 V 2.672058 3.627731 + 27 V 2.672058 3.627731 + 28 V 3.095781 4.935638 + Total kinetic energy from orbitals= 9.351563218629D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.81920 920.93817 328.61363 307.19191 + 2 N(14) 0.03182 10.28003 3.66817 3.42905 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.432717 -0.432717 0.865434 + 2 Atom -0.196562 -0.196562 0.393125 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.4327 -58.066 -20.720 -19.369 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.4327 -58.066 -20.720 -19.369 0.0000 1.0000 0.0000 + Bcc 0.8654 116.133 41.439 38.738 0.0000 0.0000 1.0000 + + Baa -0.1966 -7.581 -2.705 -2.529 0.0000 1.0000 0.0000 + 2 N(14) Bbb -0.1966 -7.581 -2.705 -2.529 1.0000 0.0000 0.0000 + Bcc 0.3931 15.162 5.410 5.057 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1N1(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\V + ersion=ES64L-G09RevD.01\State=2-SG\HF=-92.1964327\MP2=-92.4652697\MP3= + -92.4620144\PUHF=-92.1964327\PMP2-0=-92.4652697\MP4SDQ=-92.4741324\CCS + D=-92.4765994\CCSD(T)=-92.4903442\RMSD=1.062e-09\PG=C*V [C*(C1N1)]\\@ + + + FLOATING POINT NUMBERS ARE LIKE SANDPILES: + EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND + AND YOU PICK UP A LITTLE DIRT. + Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:38 2019. diff --git a/Ref/Molecules/g09/CO.inp b/Ref/Molecules/g09/CO.inp deleted file mode 100644 index b09349c..0000000 --- a/Ref/Molecules/g09/CO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -O -C,1,RCO - -RCO=1.1309114 diff --git a/Ref/Molecules/g09/CO.out b/Ref/Molecules/g09/CO.out new file mode 100644 index 0000000..99b24fd --- /dev/null +++ b/Ref/Molecules/g09/CO.out @@ -0,0 +1,1235 @@ + Entering Gaussian System, Link 0=g09 + Input=CO.inp + Output=CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39868.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39869. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:39 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + Variables: + RCO 1.13091 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 12 + AtmWgt= 15.9949146 12.0000000 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 6.0000000 + Leave Link 101 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.130911 + --------------------------------------------------------------------- + Stoichiometry CO + Framework group C*V[C*(CO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.484676 + 2 6 0 0.000000 0.000000 -0.646235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 + Leave Link 202 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.915905497096 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.915905497096 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.915905497096 + 0.1185000000D+01 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.221207329462 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.221207329462 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.221207329462 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.221207329462 + 0.5500000000D+00 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 22.4602086532 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 4.42D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -112.708630279263 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941857. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -112.722742541992 + DIIS: error= 4.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -112.722742541992 IErMin= 1 ErrMin= 4.23D-02 + ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-02 BMatP= 5.26D-02 + IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.731 Goal= None Shift= 0.000 + GapD= 0.731 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.19D-03 MaxDP=5.81D-02 OVMax= 5.61D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -112.743500416827 Delta-E= -0.020757874835 Rises=F Damp=F + DIIS: error= 1.26D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -112.743500416827 IErMin= 2 ErrMin= 1.26D-02 + ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 5.26D-02 + IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 + Coeff-Com: 0.192D+00 0.808D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.168D+00 0.832D+00 + Gap= 0.694 Goal= None Shift= 0.000 + RMSDP=2.30D-03 MaxDP=2.46D-02 DE=-2.08D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -112.747441207467 Delta-E= -0.003940790640 Rises=F Damp=F + DIIS: error= 7.11D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -112.747441207467 IErMin= 3 ErrMin= 7.11D-03 + ErrMax= 7.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 7.51D-03 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.11D-02 + Coeff-Com: -0.333D-01 0.334D+00 0.699D+00 + Coeff-En: 0.000D+00 0.138D+00 0.862D+00 + Coeff: -0.310D-01 0.320D+00 0.711D+00 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=1.03D-03 MaxDP=1.25D-02 DE=-3.94D-03 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -112.749001847785 Delta-E= -0.001560640318 Rises=F Damp=F + DIIS: error= 6.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -112.749001847785 IErMin= 4 ErrMin= 6.51D-04 + ErrMax= 6.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.25D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 + Coeff-Com: -0.319D-02-0.160D-01 0.207D-01 0.999D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.317D-02-0.159D-01 0.205D-01 0.999D+00 + Gap= 0.702 Goal= None Shift= 0.000 + RMSDP=1.46D-04 MaxDP=1.66D-03 DE=-1.56D-03 OVMax= 1.80D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -112.749020596951 Delta-E= -0.000018749166 Rises=F Damp=F + DIIS: error= 2.70D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -112.749020596951 IErMin= 5 ErrMin= 2.70D-04 + ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.14D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 + Coeff-Com: 0.228D-02-0.171D-01-0.599D-01-0.106D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.228D-02-0.171D-01-0.597D-01-0.106D+00 0.118D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=8.27D-05 MaxDP=1.37D-03 DE=-1.87D-05 OVMax= 6.93D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -112.749022553721 Delta-E= -0.000001956770 Rises=F Damp=F + DIIS: error= 5.48D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -112.749022553721 IErMin= 6 ErrMin= 5.48D-05 + ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01 + Coeff: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=1.43D-04 DE=-1.96D-06 OVMax= 1.14D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -112.749022631264 Delta-E= -0.000000077543 Rises=F Damp=F + DIIS: error= 9.53D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -112.749022631264 IErMin= 7 ErrMin= 9.53D-06 + ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 5.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00 + Coeff: 0.131D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=2.82D-05 DE=-7.75D-08 OVMax= 1.91D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -112.749022634014 Delta-E= -0.000000002749 Rises=F Damp=F + DIIS: error= 7.96D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -112.749022634014 IErMin= 8 ErrMin= 7.96D-07 + ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01 + Coeff-Com: -0.290D+00 0.124D+01 + Coeff: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01 + Coeff: -0.290D+00 0.124D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=2.87D-06 DE=-2.75D-09 OVMax= 1.57D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -112.749022634032 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 3.58D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -112.749022634032 IErMin= 9 ErrMin= 3.58D-08 + ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 1.35D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02 + Coeff-Com: 0.244D-01-0.145D+00 0.112D+01 + Coeff: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02 + Coeff: 0.244D-01-0.145D+00 0.112D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=9.34D-09 MaxDP=6.94D-08 DE=-1.81D-11 OVMax= 5.83D-08 + + SCF Done: E(ROHF) = -112.749022634 A.U. after 9 cycles + NFock= 9 Conv=0.93D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.125826468504D+02 PE=-3.106497967340D+02 EE= 6.285791859637D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.30D-04 + Largest core mixing into a valence orbital is 3.63D-05 + Largest valence mixing into a core orbital is 1.30D-04 + Largest core mixing into a valence orbital is 3.63D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.2846911710D-15 + Leave Link 801 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33371946 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 790826 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33371946 + LASXX= 9480 LTotXX= 9480 LenRXX= 60450 + LTotAB= 7431 MaxLAS= 60450 LenRXY= 7431 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 788777 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1202204194D-01 E2= -0.3803256771D-01 + alpha-beta T2 = 0.6839319828D-01 E2= -0.2111500729D+00 + beta-beta T2 = 0.1202204194D-01 E2= -0.3803256771D-01 + ANorm= 0.1045197246D+01 + E2 = -0.2872152083D+00 EUMP2 = -0.11303623784234D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11274902263D+03 E(PMP2)= -0.11303623784D+03 + Leave Link 804 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.32927607D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.1407311D-02 conv= 1.00D-05. + RLE energy= -0.2828969130 + E3= 0.10914514D-02 EROMP3= -0.11303514639D+03 + E4(SDQ)= -0.10719182D-01 ROMP4(SDQ)= -0.11304586557D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28283100 E(Corr)= -113.03185363 + NORM(A)= 0.10434834D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.4421127D-01 conv= 1.00D-05. + RLE energy= -0.2826476884 + DE(Corr)= -0.28092206 E(CORR)= -113.02994470 Delta= 1.91D-03 + NORM(A)= 0.10433674D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8912691D-01 conv= 1.00D-05. + RLE energy= -0.2874332183 + DE(Corr)= -0.28292979 E(CORR)= -113.03195243 Delta=-2.01D-03 + NORM(A)= 0.10460350D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0073556D-01 conv= 1.00D-05. + RLE energy= -0.3001622357 + DE(Corr)= -0.28645066 E(CORR)= -113.03547329 Delta=-3.52D-03 + NORM(A)= 0.10641291D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7570318D-01 conv= 1.00D-05. + RLE energy= -0.2943509472 + DE(Corr)= -0.30189102 E(CORR)= -113.05091366 Delta=-1.54D-02 + NORM(A)= 0.10536706D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9092152D-02 conv= 1.00D-05. + RLE energy= -0.2948173675 + DE(Corr)= -0.29402193 E(CORR)= -113.04304457 Delta= 7.87D-03 + NORM(A)= 0.10545960D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.5671338D-04 conv= 1.00D-05. + RLE energy= -0.2948171424 + DE(Corr)= -0.29482049 E(CORR)= -113.04384312 Delta=-7.99D-04 + NORM(A)= 0.10546057D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1078116D-04 conv= 1.00D-05. + RLE energy= -0.2948190769 + DE(Corr)= -0.29482099 E(CORR)= -113.04384362 Delta=-5.03D-07 + NORM(A)= 0.10546055D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8405592D-05 conv= 1.00D-05. + RLE energy= -0.2948184476 + DE(Corr)= -0.29481814 E(CORR)= -113.04384078 Delta= 2.85D-06 + NORM(A)= 0.10546059D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3457830D-05 conv= 1.00D-05. + RLE energy= -0.2948184108 + DE(Corr)= -0.29481847 E(CORR)= -113.04384110 Delta=-3.26D-07 + NORM(A)= 0.10546059D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0666794D-06 conv= 1.00D-05. + RLE energy= -0.2948184007 + DE(Corr)= -0.29481836 E(CORR)= -113.04384100 Delta= 1.05D-07 + NORM(A)= 0.10546060D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.5014650D-07 conv= 1.00D-05. + RLE energy= -0.2948184041 + DE(Corr)= -0.29481840 E(CORR)= -113.04384104 Delta=-4.13D-08 + NORM(A)= 0.10546060D+01 + CI/CC converged in 12 iterations to DelEn=-4.13D-08 Conv= 1.00D-07 ErrA1= 7.50D-07 Conv= 1.00D-05 + Largest amplitude= 7.71D-02 + Time for triples= 2.74 seconds. + T4(CCSD)= -0.12265310D-01 + T5(CCSD)= 0.15436341D-02 + CCSD(T)= -0.11305456271D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324 + Alpha occ. eigenvalues -- -0.63324 -0.54914 + Alpha virt. eigenvalues -- 0.15352 0.15352 0.38238 0.67211 0.67211 + Alpha virt. eigenvalues -- 0.72623 1.01503 1.06096 1.22488 1.22488 + Alpha virt. eigenvalues -- 1.34418 1.34418 1.55616 1.55616 1.93891 + Alpha virt. eigenvalues -- 2.33747 2.93673 2.93673 3.42367 3.42367 + Alpha virt. eigenvalues -- 3.86797 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324 + 1 1 O 1S 0.99716 -0.00067 -0.19951 -0.10509 0.00000 + 2 2S 0.01574 0.00066 0.41963 0.23926 0.00000 + 3 3S -0.00492 -0.00395 0.34879 0.38545 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.54803 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00176 -0.00031 -0.15950 0.49529 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.35525 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00127 0.00252 -0.02775 0.26130 0.00000 + 10 6D 0 0.00040 0.00005 0.02052 -0.02371 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03059 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00010 0.99745 -0.10908 0.12150 0.00000 + 16 2S -0.00003 0.01590 0.21499 -0.29880 0.00000 + 17 3S 0.00187 -0.00062 0.07504 -0.14110 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.29485 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00027 0.00382 0.21182 -0.12680 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.13311 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00117 0.00095 0.01134 0.04207 0.00000 + 24 6D 0 -0.00057 0.00191 0.04450 -0.01776 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06339 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.63324 -0.54914 0.15352 0.15352 0.38238 + 1 1 O 1S 0.00000 0.01446 0.00000 0.00000 -0.09810 + 2 2S 0.00000 -0.03270 0.00000 0.00000 0.08045 + 3 3S 0.00000 -0.00780 0.00000 0.00000 1.85996 + 4 4PX 0.00000 0.00000 0.00000 -0.34776 0.00000 + 5 4PY 0.54803 0.00000 -0.34776 0.00000 0.00000 + 6 4PZ 0.00000 0.25475 0.00000 0.00000 -0.06988 + 7 5PX 0.00000 0.00000 0.00000 -0.50072 0.00000 + 8 5PY 0.35525 0.00000 -0.50072 0.00000 0.00000 + 9 5PZ 0.00000 0.15192 0.00000 0.00000 -0.58307 + 10 6D 0 0.00000 -0.01501 0.00000 0.00000 0.03596 + 11 6D+1 0.00000 0.00000 0.00000 -0.00904 0.00000 + 12 6D-1 -0.03059 0.00000 -0.00904 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.13321 0.00000 0.00000 0.03197 + 16 2S 0.00000 0.29142 0.00000 0.00000 0.07600 + 17 3S 0.00000 0.57898 0.00000 0.00000 -1.62872 + 18 4PX 0.00000 0.00000 0.00000 0.44296 0.00000 + 19 4PY 0.29485 0.00000 0.44296 0.00000 0.00000 + 20 4PZ 0.00000 -0.45273 0.00000 0.00000 -0.07766 + 21 5PX 0.00000 0.00000 0.00000 0.77134 0.00000 + 22 5PY 0.13311 0.00000 0.77134 0.00000 0.00000 + 23 5PZ 0.00000 -0.16289 0.00000 0.00000 -1.73428 + 24 6D 0 0.00000 -0.03417 0.00000 0.00000 -0.05670 + 25 6D+1 0.00000 0.00000 0.00000 -0.00897 0.00000 + 26 6D-1 0.06339 0.00000 -0.00897 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.67211 0.67211 0.72623 1.01503 1.06096 + 1 1 O 1S 0.00000 0.00000 0.02123 0.07876 0.01178 + 2 2S 0.00000 0.00000 -0.05712 -0.24234 -0.02721 + 3 3S 0.00000 0.00000 -0.39257 -0.20211 -0.96066 + 4 4PX 0.00000 -0.00563 0.00000 0.00000 0.00000 + 5 4PY -0.00563 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.09321 0.06871 -0.72028 + 7 5PX 0.00000 0.01355 0.00000 0.00000 0.00000 + 8 5PY 0.01355 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.34509 1.06695 1.24807 + 10 6D 0 0.00000 0.00000 -0.00713 0.11688 -0.05426 + 11 6D+1 0.00000 -0.05052 0.00000 0.00000 0.00000 + 12 6D-1 -0.05052 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.05099 -0.00821 0.07114 + 16 2S 0.00000 0.00000 -1.22603 1.17320 0.27550 + 17 3S 0.00000 0.00000 1.62585 -0.25018 0.76306 + 18 4PX 0.00000 1.03636 0.00000 0.00000 0.00000 + 19 4PY 1.03636 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.63388 0.89830 -0.11810 + 21 5PX 0.00000 -1.01733 0.00000 0.00000 0.00000 + 22 5PY -1.01733 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.33339 -0.36260 0.57251 + 24 6D 0 0.00000 0.00000 0.01946 -0.20503 0.54139 + 25 6D+1 0.00000 0.03346 0.00000 0.00000 0.00000 + 26 6D-1 0.03346 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.22488 1.22488 1.34418 1.34418 1.55616 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX -0.90418 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.90418 0.00000 0.00000 -0.38700 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 1.37680 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.37680 0.00000 0.00000 -0.24571 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.03183 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.03183 0.00000 0.00000 -0.09961 + 13 6D+2 0.00000 0.00000 0.09281 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.09281 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.07126 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.07126 0.00000 0.00000 -0.06417 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.58116 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.58116 0.00000 0.00000 0.24061 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 -0.28847 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.28847 0.00000 0.00000 1.04564 + 27 6D+2 0.00000 0.00000 0.98279 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.98279 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.55616 1.93891 2.33747 2.93673 2.93673 + 1 1 O 1S 0.00000 -0.00684 -0.00713 0.00000 0.00000 + 2 2S 0.00000 -1.53035 1.29663 0.00000 0.00000 + 3 3S 0.00000 3.97409 -0.54018 0.00000 0.00000 + 4 4PX -0.38700 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.41888 -0.83058 0.00000 0.00000 + 7 5PX -0.24571 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -0.89298 0.49100 0.00000 0.00000 + 10 6D 0 0.00000 -0.13368 0.03537 0.00000 0.00000 + 11 6D+1 -0.09961 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 1.00565 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 1.00565 + 15 2 C 1S 0.00000 -0.01193 0.08739 0.00000 0.00000 + 16 2S 0.00000 -0.31237 -0.03608 0.00000 0.00000 + 17 3S 0.00000 -1.99180 -0.00659 0.00000 0.00000 + 18 4PX -0.06417 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 -0.55414 -0.42162 0.00000 0.00000 + 21 5PX 0.24061 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.37660 -0.11490 0.00000 0.00000 + 24 6D 0 0.00000 -0.67652 -1.13525 0.00000 0.00000 + 25 6D+1 1.04564 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 -0.23251 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23251 + 26 27 28 + V V V + Eigenvalues -- 3.42367 3.42367 3.86797 + 1 1 O 1S 0.00000 0.00000 -0.04598 + 2 2S 0.00000 0.00000 -0.48013 + 3 3S 0.00000 0.00000 2.17237 + 4 4PX 0.00000 -0.02149 0.00000 + 5 4PY -0.02149 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.27188 + 7 5PX 0.00000 -0.46333 0.00000 + 8 5PY -0.46333 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -1.15230 + 10 6D 0 0.00000 0.00000 1.22566 + 11 6D+1 0.00000 1.12993 0.00000 + 12 6D-1 1.12993 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.05315 + 16 2S 0.00000 0.00000 -1.14188 + 17 3S 0.00000 0.00000 -0.83039 + 18 4PX 0.00000 0.29786 0.00000 + 19 4PY 0.29786 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -1.08313 + 21 5PX 0.00000 0.21367 0.00000 + 22 5PY 0.21367 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.45350 + 24 6D 0 0.00000 0.00000 -0.40744 + 25 6D+1 0.00000 0.66091 0.00000 + 26 6D-1 0.66091 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04539 + 2 2S -0.09364 0.23465 + 3 3S -0.11511 0.23876 0.27032 + 4 4PX 0.00000 0.00000 0.00000 0.30034 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034 + 6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469 + 9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000 + 10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000 + 16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000 + 17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159 + 20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295 + 23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000 + 24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.33565 + 7 5PX 0.00000 0.12621 + 8 5PY 0.00000 0.00000 0.12621 + 9 5PZ 0.17254 0.00000 0.00000 0.09213 + 10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121 + 11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01087 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307 + 16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712 + 17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381 + 18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000 + 20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415 + 21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000 + 23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168 + 24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185 + 25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.02252 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00094 + 12 6D-1 0.00000 0.00094 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308 + 18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561 + 21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056 + 25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00194 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22068 + 17 3S 0.22701 0.36077 + 18 4PX 0.00000 0.00000 0.08694 + 19 4PY 0.00000 0.00000 0.00000 0.08694 + 20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592 + 21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000 + 23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082 + 24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716 + 25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01869 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.01772 + 22 5PY 0.00000 0.01772 + 23 5PZ 0.00000 0.00000 0.02843 + 24 6D 0 0.00000 0.00000 0.00533 0.00347 + 25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402 + 26 6D-1 0.00000 0.00844 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00402 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04539 + 2 2S -0.09364 0.23465 + 3 3S -0.11511 0.23876 0.27032 + 4 4PX 0.00000 0.00000 0.00000 0.30034 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034 + 6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469 + 9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000 + 10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000 + 16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000 + 17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159 + 20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295 + 23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000 + 24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.33565 + 7 5PX 0.00000 0.12621 + 8 5PY 0.00000 0.00000 0.12621 + 9 5PZ 0.17254 0.00000 0.00000 0.09213 + 10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121 + 11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01087 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307 + 16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712 + 17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381 + 18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000 + 20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415 + 21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000 + 23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168 + 24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185 + 25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.02252 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00094 + 12 6D-1 0.00000 0.00094 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308 + 18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561 + 21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056 + 25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00194 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22068 + 17 3S 0.22701 0.36077 + 18 4PX 0.00000 0.00000 0.08694 + 19 4PY 0.00000 0.00000 0.00000 0.08694 + 20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592 + 21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000 + 23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082 + 24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716 + 25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01869 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.01772 + 22 5PY 0.00000 0.01772 + 23 5PZ 0.00000 0.00000 0.02843 + 24 6D 0 0.00000 0.00000 0.00533 0.00347 + 25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402 + 26 6D-1 0.00000 0.00844 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00402 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09077 + 2 2S -0.04217 0.46930 + 3 3S -0.04232 0.37830 0.54065 + 4 4PX 0.00000 0.00000 0.00000 0.60068 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.60068 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.19519 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19519 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00033 0.00089 0.00000 0.00000 + 16 2S -0.00046 0.00398 -0.03486 0.00000 0.00000 + 17 3S 0.00115 -0.01333 -0.03769 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.03743 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.03743 + 20 4PZ -0.00431 0.04809 0.02127 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.02363 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.02363 + 23 5PZ -0.00147 0.01825 0.02744 0.00000 0.00000 + 24 6D 0 -0.00215 0.01400 0.00501 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02078 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02078 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.67130 + 7 5PX 0.00000 0.25241 + 8 5PY 0.00000 0.00000 0.25241 + 9 5PZ 0.17298 0.00000 0.00000 0.18427 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00242 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00269 0.00000 0.00000 -0.00573 -0.00039 + 16 2S 0.05073 0.00000 0.00000 0.04802 0.00279 + 17 3S -0.01852 0.00000 0.00000 -0.04813 -0.00037 + 18 4PX 0.00000 0.06752 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.06752 0.00000 0.00000 + 20 4PZ 0.12900 0.00000 0.00000 0.05096 0.00617 + 21 5PX 0.00000 0.05423 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.05423 0.00000 0.00000 + 23 5PZ 0.00162 0.00000 0.00000 -0.00172 -0.00014 + 24 6D 0 0.01218 0.00000 0.00000 -0.00164 0.00018 + 25 6D+1 0.00000 0.01779 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01779 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00187 + 12 6D-1 0.00000 0.00187 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.07864 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03410 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03703 + 18 4PX 0.00356 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00356 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00075 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00075 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00132 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00132 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.44137 + 17 3S 0.36341 0.72154 + 18 4PX 0.00000 0.00000 0.17387 + 19 4PY 0.00000 0.00000 0.00000 0.17387 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53185 + 21 5PX 0.00000 0.00000 0.04166 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.04166 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07517 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.03543 + 22 5PY 0.00000 0.03543 + 23 5PZ 0.00000 0.00000 0.05687 + 24 6D 0 0.00000 0.00000 0.00000 0.00694 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00804 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00804 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99904 0.99952 0.99952 0.00000 + 2 2S 0.87608 0.43804 0.43804 0.00000 + 3 3S 0.85870 0.42935 0.42935 0.00000 + 4 4PX 0.87771 0.43885 0.43885 0.00000 + 5 4PY 0.87771 0.43885 0.43885 0.00000 + 6 4PZ 1.01660 0.50830 0.50830 0.00000 + 7 5PX 0.58714 0.29357 0.29357 0.00000 + 8 5PY 0.58714 0.29357 0.29357 0.00000 + 9 5PZ 0.39901 0.19951 0.19951 0.00000 + 10 6D 0 0.01066 0.00533 0.00533 0.00000 + 11 6D+1 0.00749 0.00375 0.00375 0.00000 + 12 6D-1 0.00749 0.00375 0.00375 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99926 0.99963 0.99963 0.00000 + 16 2S 0.84088 0.42044 0.42044 0.00000 + 17 3S 0.93104 0.46552 0.46552 0.00000 + 18 4PX 0.32404 0.16202 0.16202 0.00000 + 19 4PY 0.32404 0.16202 0.16202 0.00000 + 20 4PZ 0.85819 0.42909 0.42909 0.00000 + 21 5PX 0.15570 0.07785 0.07785 0.00000 + 22 5PY 0.15570 0.07785 0.07785 0.00000 + 23 5PZ 0.17603 0.08801 0.08801 0.00000 + 24 6D 0 0.03452 0.01726 0.01726 0.00000 + 25 6D+1 0.04792 0.02396 0.02396 0.00000 + 26 6D-1 0.04792 0.02396 0.02396 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.382959 0.721804 + 2 C 0.721804 5.173433 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.000000 0.000000 + 2 C 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.104763 0.000000 + 2 C 0.104763 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.104763 0.000000 + 2 C 0.104763 0.000000 + Electronic spatial extent (au): = 39.6029 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2468 Tot= 0.2468 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.0368 YY= -10.0368 ZZ= -12.1315 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6982 YY= 0.6982 ZZ= -1.3965 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 6.0208 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.0428 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.0428 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.2370 YYYY= -8.2370 ZZZZ= -35.4996 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.7457 XXZZ= -6.6683 YYZZ= -6.6683 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.246020865323D+01 E-N=-3.106497971737D+02 KE= 1.125826468504D+02 + Symmetry A1 KE= 1.046651686372D+02 + Symmetry A2 KE= 7.368383006643D-52 + Symmetry B1 KE= 3.958739106582D+00 + Symmetry B2 KE= 3.958739106582D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.669398 29.201325 + 2 O -11.367730 16.039686 + 3 O -1.521051 2.892168 + 4 O -0.801856 2.626312 + 5 O -0.633242 1.979370 + 6 O -0.633242 1.979370 + 7 O -0.549137 1.573093 + 8 V 0.153518 1.442121 + 9 V 0.153518 1.442121 + 10 V 0.382385 0.933970 + 11 V 0.672114 2.064134 + 12 V 0.672114 2.064134 + 13 V 0.726230 1.999134 + 14 V 1.015028 2.981267 + 15 V 1.060964 2.981921 + 16 V 1.224881 3.394021 + 17 V 1.224881 3.394021 + 18 V 1.344177 1.929236 + 19 V 1.344177 1.929236 + 20 V 1.556158 2.580021 + 21 V 1.556158 2.580021 + 22 V 1.938907 3.890662 + 23 V 2.337469 5.129061 + 24 V 2.936731 4.210893 + 25 V 2.936731 4.210893 + 26 V 3.423668 4.790222 + 27 V 3.423668 4.790222 + 28 V 3.867967 5.843700 + Total kinetic energy from orbitals= 1.125826468504D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versi + on=ES64L-G09RevD.01\State=1-SG\HF=-112.7490226\MP2=-113.0362378\MP3=-1 + 13.0351464\PUHF=-112.7490226\PMP2-0=-113.0362378\MP4SDQ=-113.0458656\C + CSD=-113.043841\CCSD(T)=-113.0545627\RMSD=9.336e-09\PG=C*V [C*(C1O1)]\ + \@ + + + GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. + + -- MAURICE CHEVALIER + Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:53 2019. diff --git a/Ref/Molecules/g09/CO2.out b/Ref/Molecules/g09/CO2.out new file mode 100644 index 0000000..764b6b5 --- /dev/null +++ b/Ref/Molecules/g09/CO2.out @@ -0,0 +1,1881 @@ + Entering Gaussian System, Link 0=g09 + Input=CO2.inp + Output=CO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39870.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39871. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:54 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 R + X 1 1. 2 90. + O 1 R 3 90. 2 180. 0 + Variables: + R 1.16288 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 16 + AtmWgt= 12.0000000 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 8.0000000 8.0000000 + Leave Link 101 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.162879 0.000000 + 3 O 1.162879 2.325759 0.000000 + Stoichiometry CO2 + Framework group D*H[O(C),C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 + Leave Link 202 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 14 S 7 bf 30 - 30 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 18 D 1 bf 38 - 42 0.000000000000 0.000000000000 -2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.2473807728 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 42 RedAO= T EigKep= 2.92D-02 NBF= 12 2 4 4 1 9 5 5 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 4 1 9 5 5 + Leave Link 302 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -187.661852569374 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1285294. + IVT= 25427 IEndB= 25427 NGot= 33554432 MDV= 33412438 + LenX= 33412438 LenY= 33409972 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -187.578897116791 + DIIS: error= 4.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -187.578897116791 IErMin= 1 ErrMin= 4.93D-02 + ErrMax= 4.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 1.40D-01 + IDIUse=3 WtCom= 5.07D-01 WtEn= 4.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.711 Goal= None Shift= 0.000 + GapD= 0.711 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.88D-03 MaxDP=7.46D-02 OVMax= 7.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -187.628256918709 Delta-E= -0.049359801918 Rises=F Damp=F + DIIS: error= 2.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -187.628256918709 IErMin= 2 ErrMin= 2.54D-02 + ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 1.40D-01 + IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01 + Coeff-Com: 0.281D+00 0.719D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.210D+00 0.790D+00 + Gap= 0.762 Goal= None Shift= 0.000 + RMSDP=2.90D-03 MaxDP=3.14D-02 DE=-4.94D-02 OVMax= 5.38D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -187.647564660944 Delta-E= -0.019307742235 Rises=F Damp=F + DIIS: error= 9.43D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -187.647564660944 IErMin= 3 ErrMin= 9.43D-03 + ErrMax= 9.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-03 BMatP= 3.11D-02 + IDIUse=3 WtCom= 9.06D-01 WtEn= 9.43D-02 + Coeff-Com: -0.364D-01 0.243D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.329D-01 0.220D+00 0.813D+00 + Gap= 0.749 Goal= None Shift= 0.000 + RMSDP=8.57D-04 MaxDP=1.19D-02 DE=-1.93D-02 OVMax= 1.11D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -187.650507028115 Delta-E= -0.002942367170 Rises=F Damp=F + DIIS: error= 1.32D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -187.650507028115 IErMin= 4 ErrMin= 1.32D-03 + ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 4.56D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 + Coeff-Com: -0.401D-02-0.119D-01 0.233D-01 0.993D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.395D-02-0.118D-01 0.230D-01 0.993D+00 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.79D-03 DE=-2.94D-03 OVMax= 2.71D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -187.650548587593 Delta-E= -0.000041559479 Rises=F Damp=F + DIIS: error= 4.24D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -187.650548587593 IErMin= 5 ErrMin= 4.24D-04 + ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 2.64D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 + Coeff-Com: 0.301D-02-0.167D-01-0.806D-01-0.768D-01 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.300D-02-0.166D-01-0.803D-01-0.764D-01 0.117D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=5.90D-05 MaxDP=8.85D-04 DE=-4.16D-05 OVMax= 8.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -187.650553824990 Delta-E= -0.000005237397 Rises=F Damp=F + DIIS: error= 5.35D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -187.650553824990 IErMin= 6 ErrMin= 5.35D-05 + ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 4.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01 + Coeff: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.35D-04 DE=-5.24D-06 OVMax= 2.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -187.650554010062 Delta-E= -0.000000185072 Rises=F Damp=F + DIIS: error= 7.75D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -187.650554010062 IErMin= 7 ErrMin= 7.75D-06 + ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 8.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00 + Coeff: 0.126D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.48D-05 DE=-1.85D-07 OVMax= 2.06D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -187.650554011870 Delta-E= -0.000000001808 Rises=F Damp=F + DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -187.650554011870 IErMin= 8 ErrMin= 6.73D-07 + ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 1.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01 + Coeff-Com: -0.236D+00 0.120D+01 + Coeff: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01 + Coeff: -0.236D+00 0.120D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=1.20D-06 DE=-1.81D-09 OVMax= 1.67D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -187.650554011885 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.83D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -187.650554011885 IErMin= 9 ErrMin= 4.83D-08 + ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-14 BMatP= 9.66D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02 + Coeff-Com: 0.702D-02-0.917D-01 0.109D+01 + Coeff: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02 + Coeff: 0.702D-02-0.917D-01 0.109D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=7.14D-09 MaxDP=5.86D-08 DE=-1.52D-11 OVMax= 1.11D-07 + + SCF Done: E(ROHF) = -187.650554012 A.U. after 9 cycles + NFock= 9 Conv=0.71D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.873416547598D+02 PE=-5.595463046136D+02 EE= 1.263067150691D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 4.83D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 4.83D-05 + Range of M.O.s used for correlation: 4 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 3 NFV= 0 + NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31 + Singles contribution to E2= -0.9581737836D-15 + Leave Link 801 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33346265 + LASXX= 25766 LTotXX= 25766 LenRXX= 55362 + LTotAB= 29596 MaxLAS= 201864 LenRXY= 0 + NonZer= 81128 LenScr= 720896 LnRSAI= 201864 + LnScr1= 720896 LExtra= 0 Total= 1699018 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33346265 + LASXX= 25766 LTotXX= 25766 LenRXX= 44486 + LTotAB= 18720 MaxLAS= 201864 LenRXY= 0 + NonZer= 70252 LenScr= 720896 LnRSAI= 201864 + LnScr1= 720896 LExtra= 0 Total= 1688142 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2039810921D-01 E2= -0.6773622251D-01 + alpha-beta T2 = 0.1016403296D+00 E2= -0.3467309821D+00 + beta-beta T2 = 0.2039810921D-01 E2= -0.6773622251D-01 + ANorm= 0.1068848234D+01 + E2 = -0.4822034272D+00 EUMP2 = -0.18813275743904D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.18765055401D+03 E(PMP2)= -0.18813275744D+03 + Leave Link 804 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 3 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1234350. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= -0.57673389D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0292366D-01 conv= 1.00D-05. + RLE energy= -0.4742757299 + E3= 0.13827551D-01 EROMP3= -0.18811892989D+03 + E4(SDQ)= -0.13858796D-01 ROMP4(SDQ)= -0.18813278868D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.47414322 E(Corr)= -188.12469723 + NORM(A)= 0.10658918D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.2348837D-01 conv= 1.00D-05. + RLE energy= -0.4693893002 + DE(Corr)= -0.46009470 E(CORR)= -188.11064871 Delta= 1.40D-02 + NORM(A)= 0.10638724D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.9328801D-01 conv= 1.00D-05. + RLE energy= -0.4755465769 + DE(Corr)= -0.46666600 E(CORR)= -188.11722001 Delta=-6.57D-03 + NORM(A)= 0.10663546D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.8733665D-01 conv= 1.00D-05. + RLE energy= -0.4802043562 + DE(Corr)= -0.46685875 E(CORR)= -188.11741276 Delta=-1.93D-04 + NORM(A)= 0.10801381D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.7437993D-01 conv= 1.00D-05. + RLE energy= -0.4790551077 + DE(Corr)= -0.48737438 E(CORR)= -188.13792839 Delta=-2.05D-02 + NORM(A)= 0.10725157D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.7252585D-02 conv= 1.00D-05. + RLE energy= -0.4790653783 + DE(Corr)= -0.47762485 E(CORR)= -188.12817886 Delta= 9.75D-03 + NORM(A)= 0.10734909D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.4981005D-03 conv= 1.00D-05. + RLE energy= -0.4790824632 + DE(Corr)= -0.47909175 E(CORR)= -188.12964576 Delta=-1.47D-03 + NORM(A)= 0.10735189D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.4783461D-04 conv= 1.00D-05. + RLE energy= -0.4790862446 + DE(Corr)= -0.47908647 E(CORR)= -188.12964048 Delta= 5.28D-06 + NORM(A)= 0.10735204D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3093562D-04 conv= 1.00D-05. + RLE energy= -0.4790848541 + DE(Corr)= -0.47908395 E(CORR)= -188.12963796 Delta= 2.52D-06 + NORM(A)= 0.10735208D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.5049526D-05 conv= 1.00D-05. + RLE energy= -0.4790848919 + DE(Corr)= -0.47908533 E(CORR)= -188.12963935 Delta=-1.38D-06 + NORM(A)= 0.10735201D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.0657131D-05 conv= 1.00D-05. + RLE energy= -0.4790848119 + DE(Corr)= -0.47908477 E(CORR)= -188.12963878 Delta= 5.65D-07 + NORM(A)= 0.10735201D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.6320561D-06 conv= 1.00D-05. + RLE energy= -0.4790849061 + DE(Corr)= -0.47908490 E(CORR)= -188.12963891 Delta=-1.28D-07 + NORM(A)= 0.10735202D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.2629550D-06 conv= 1.00D-05. + RLE energy= -0.4790848975 + DE(Corr)= -0.47908488 E(CORR)= -188.12963890 Delta= 1.23D-08 + NORM(A)= 0.10735202D+01 + CI/CC converged in 13 iterations to DelEn= 1.23D-08 Conv= 1.00D-07 ErrA1= 1.26D-06 Conv= 1.00D-05 + Largest amplitude= 6.93D-02 + Time for triples= 35.89 seconds. + T4(CCSD)= -0.20382199D-01 + T5(CCSD)= 0.23023475D-02 + CCSD(T)= -0.18814771875D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:52:57 2019, MaxMem= 33554432 cpu: 44.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460 + Alpha occ. eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613 + Alpha occ. eigenvalues -- -0.53613 + Alpha virt. eigenvalues -- 0.21509 0.21509 0.25089 0.48759 0.60168 + Alpha virt. eigenvalues -- 0.60168 0.76843 0.98614 1.04928 1.12425 + Alpha virt. eigenvalues -- 1.12425 1.25523 1.25523 1.37566 1.37566 + Alpha virt. eigenvalues -- 1.45367 1.57587 1.57587 1.86340 2.32374 + Alpha virt. eigenvalues -- 2.87252 2.87252 3.01245 3.01245 3.10905 + Alpha virt. eigenvalues -- 3.11720 3.11720 3.75770 3.87118 3.87118 + Alpha virt. eigenvalues -- 3.92776 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O + Eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460 + 1 1 C 1S 0.00000 0.00021 0.99720 -0.14552 0.00000 + 2 2S 0.00000 -0.00008 0.01722 0.29608 0.00000 + 3 3S 0.00000 0.00124 0.00073 0.10002 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00016 0.00000 0.00000 0.00000 0.32730 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00337 0.00000 0.00000 0.00000 0.01416 + 10 6D 0 0.00000 -0.00185 0.00311 0.06128 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.70512 0.70512 -0.00054 -0.13442 -0.14499 + 16 2S 0.01130 0.01140 0.00001 0.27258 0.30778 + 17 3S -0.00500 -0.00255 -0.00277 0.24318 0.26959 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00133 -0.00183 0.00001 -0.10252 -0.10496 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00106 0.00088 0.00184 -0.02931 -0.01459 + 24 6D 0 0.00017 0.00029 0.00009 0.01363 0.01277 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S -0.70512 0.70512 -0.00054 -0.13442 0.14499 + 30 2S -0.01130 0.01140 0.00001 0.27258 -0.30778 + 31 3S 0.00500 -0.00255 -0.00277 0.24318 -0.26959 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ -0.00133 0.00183 -0.00001 0.10252 -0.10496 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00106 -0.00088 -0.00184 0.02931 -0.01459 + 38 6D 0 -0.00017 0.00029 0.00009 0.01363 -0.01277 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O + Eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613 + 1 1 C 1S -0.12506 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.32923 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.09415 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.36876 0.00000 + 5 4PY 0.00000 0.00000 0.36876 0.00000 0.00000 + 6 4PZ 0.00000 -0.38008 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.13894 0.00000 + 8 5PY 0.00000 0.00000 0.13894 0.00000 0.00000 + 9 5PZ 0.00000 0.05267 0.00000 0.00000 0.00000 + 10 6D 0 0.01424 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.10006 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.08482 -0.06266 0.00000 0.00000 0.00000 + 16 2S -0.19262 0.14707 0.00000 0.00000 0.00000 + 17 3S -0.29908 0.23080 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.35958 0.44736 + 19 4PY 0.00000 0.00000 0.35958 0.00000 0.00000 + 20 4PZ -0.32881 0.38268 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.22086 0.32647 + 22 5PY 0.00000 0.00000 0.22086 0.00000 0.00000 + 23 5PZ -0.19031 0.20274 0.00000 0.00000 0.00000 + 24 6D 0 0.01930 -0.02132 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.02786 -0.01532 + 26 6D-1 0.00000 0.00000 -0.02786 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.08482 0.06266 0.00000 0.00000 0.00000 + 30 2S -0.19262 -0.14707 0.00000 0.00000 0.00000 + 31 3S -0.29908 -0.23080 0.00000 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.35958 -0.44736 + 33 4PY 0.00000 0.00000 0.35958 0.00000 0.00000 + 34 4PZ 0.32881 0.38268 0.00000 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.22086 -0.32647 + 36 5PY 0.00000 0.00000 0.22086 0.00000 0.00000 + 37 5PZ 0.19031 0.20274 0.00000 0.00000 0.00000 + 38 6D 0 0.01930 0.02132 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.02786 -0.01532 + 40 6D-1 0.00000 0.00000 0.02786 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V + Eigenvalues -- -0.53613 0.21509 0.21509 0.25089 0.48759 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.07497 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.04514 0.00000 + 3 3S 0.00000 0.00000 0.00000 2.32602 0.00000 + 4 4PX 0.00000 0.52658 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.52658 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.02893 + 7 5PX 0.00000 0.80635 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.80635 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 2.84996 + 10 6D 0 0.00000 0.00000 0.00000 0.03604 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.10006 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.07670 0.08192 + 16 2S 0.00000 0.00000 0.00000 -0.11717 -0.02089 + 17 3S 0.00000 0.00000 0.00000 -0.95397 -1.86345 + 18 4PX 0.00000 -0.32819 0.00000 0.00000 0.00000 + 19 4PY 0.44736 0.00000 -0.32819 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.22891 -0.07857 + 21 5PX 0.00000 -0.46450 0.00000 0.00000 0.00000 + 22 5PY 0.32647 0.00000 -0.46450 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.56323 0.38841 + 24 6D 0 0.00000 0.00000 0.00000 -0.03434 -0.02136 + 25 6D+1 0.00000 -0.01449 0.00000 0.00000 0.00000 + 26 6D-1 -0.01532 0.00000 -0.01449 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.07670 -0.08192 + 30 2S 0.00000 0.00000 0.00000 -0.11717 0.02089 + 31 3S 0.00000 0.00000 0.00000 -0.95397 1.86345 + 32 4PX 0.00000 -0.32819 0.00000 0.00000 0.00000 + 33 4PY -0.44736 0.00000 -0.32819 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 -0.22891 -0.07857 + 35 5PX 0.00000 -0.46450 0.00000 0.00000 0.00000 + 36 5PY -0.32647 0.00000 -0.46450 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 -0.56323 0.38841 + 38 6D 0 0.00000 0.00000 0.00000 -0.03434 0.02136 + 39 6D+1 0.00000 0.01449 0.00000 0.00000 0.00000 + 40 6D-1 -0.01532 0.00000 0.01449 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V + Eigenvalues -- 0.60168 0.60168 0.76843 0.98614 1.04928 + 1 1 C 1S 0.00000 0.00000 0.09613 0.00000 0.06085 + 2 2S 0.00000 0.00000 -1.12841 0.00000 1.35820 + 3 3S 0.00000 0.00000 2.13021 0.00000 0.86132 + 4 4PX -0.96573 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.96573 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 1.11673 0.00000 + 7 5PX 1.20601 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.20601 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.03441 0.00000 + 10 6D 0 0.00000 0.00000 0.58193 0.00000 0.39516 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.01846 0.05519 0.04664 + 16 2S 0.00000 0.00000 0.10616 -0.12892 -0.15079 + 17 3S 0.00000 0.00000 -0.88061 -0.47216 -0.75497 + 18 4PX -0.02973 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.02973 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.33216 -0.09188 -0.32163 + 21 5PX -0.13320 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.13320 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.39008 1.01856 1.25221 + 24 6D 0 0.00000 0.00000 -0.09041 0.07475 0.00190 + 25 6D+1 0.03833 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.03833 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 -0.01846 -0.05519 0.04664 + 30 2S 0.00000 0.00000 0.10616 0.12892 -0.15079 + 31 3S 0.00000 0.00000 -0.88061 0.47216 -0.75497 + 32 4PX -0.02973 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.02973 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.33216 -0.09188 0.32163 + 35 5PX -0.13320 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 -0.13320 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 -0.39008 1.01856 -1.25221 + 38 6D 0 0.00000 0.00000 -0.09041 -0.07475 0.00190 + 39 6D+1 -0.03833 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 -0.03833 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (PIU)--V + Eigenvalues -- 1.12425 1.12425 1.25523 1.25523 1.37566 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.05400 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.91690 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 -0.48701 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.48701 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.97533 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.97533 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4PX -0.55723 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.55723 0.00000 0.00000 -0.68497 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.89557 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.89557 0.00000 0.00000 1.10162 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.01320 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.01320 0.00000 0.00000 0.04677 + 27 6D+2 0.00000 0.00000 0.07550 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.07550 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PX 0.55723 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.55723 0.00000 0.00000 -0.68497 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PX -0.89557 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 -0.89557 0.00000 0.00000 1.10162 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.01320 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.01320 0.00000 0.00000 -0.04677 + 41 6D+2 0.00000 0.00000 0.07550 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.07550 0.00000 + 26 27 28 29 30 + (PIU)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V + Eigenvalues -- 1.37566 1.45367 1.57587 1.57587 1.86340 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01964 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.73974 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.63049 + 4 4PX 0.05400 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.70281 0.00000 0.00000 0.00000 + 7 5PX -0.91690 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.32275 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.81561 + 11 6D+1 0.00000 0.00000 0.00000 0.99202 0.00000 + 12 6D-1 0.00000 0.00000 0.99202 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.03229 0.00000 0.00000 0.00093 + 16 2S 0.00000 -0.16452 0.00000 0.00000 -1.05493 + 17 3S 0.00000 -0.32346 0.00000 0.00000 2.71241 + 18 4PX -0.68497 0.00000 0.00000 -0.41817 0.00000 + 19 4PY 0.00000 0.00000 -0.41817 0.00000 0.00000 + 20 4PZ 0.00000 0.75879 0.00000 0.00000 -0.32705 + 21 5PX 1.10162 0.00000 0.00000 -0.07538 0.00000 + 22 5PY 0.00000 0.00000 -0.07538 0.00000 0.00000 + 23 5PZ 0.00000 -0.45317 0.00000 0.00000 -0.85540 + 24 6D 0 0.00000 0.05790 0.00000 0.00000 -0.05809 + 25 6D+1 0.04677 0.00000 0.00000 -0.11089 0.00000 + 26 6D-1 0.00000 0.00000 -0.11089 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 -0.03229 0.00000 0.00000 0.00093 + 30 2S 0.00000 0.16452 0.00000 0.00000 -1.05493 + 31 3S 0.00000 0.32346 0.00000 0.00000 2.71241 + 32 4PX -0.68497 0.00000 0.00000 0.41817 0.00000 + 33 4PY 0.00000 0.00000 0.41817 0.00000 0.00000 + 34 4PZ 0.00000 0.75879 0.00000 0.00000 0.32705 + 35 5PX 1.10162 0.00000 0.00000 0.07538 0.00000 + 36 5PY 0.00000 0.00000 0.07538 0.00000 0.00000 + 37 5PZ 0.00000 -0.45317 0.00000 0.00000 0.85540 + 38 6D 0 0.00000 -0.05790 0.00000 0.00000 -0.05809 + 39 6D+1 -0.04677 0.00000 0.00000 -0.11089 0.00000 + 40 6D-1 0.00000 0.00000 -0.11089 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (SGU)--V (DLTU)-- (DLTU)-- (DLTG)-- (DLTG)-- + Eigenvalues -- 2.32374 2.87252 2.87252 3.01245 3.01245 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.35579 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -2.66331 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.28620 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28620 + 15 2 O 1S -0.01742 0.00000 0.00000 0.00000 0.00000 + 16 2S -1.52758 0.00000 0.00000 0.00000 0.00000 + 17 3S 3.45140 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.01817 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.60471 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.12035 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.70711 0.00000 0.71476 0.00000 + 28 6D-2 0.00000 0.00000 0.70711 0.00000 0.71476 + 29 3 O 1S 0.01742 0.00000 0.00000 0.00000 0.00000 + 30 2S 1.52758 0.00000 0.00000 0.00000 0.00000 + 31 3S -3.45140 0.00000 0.00000 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ -0.01817 0.00000 0.00000 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PZ -0.60471 0.00000 0.00000 0.00000 0.00000 + 38 6D 0 0.12035 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 -0.70711 0.00000 0.71476 0.00000 + 42 6D-2 0.00000 0.00000 -0.70711 0.00000 0.71476 + 36 37 38 39 40 + (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 3.10905 3.11720 3.11720 3.75770 3.87118 + 1 1 C 1S -0.13631 0.00000 0.00000 -0.02605 0.00000 + 2 2S 0.01173 0.00000 0.00000 -1.64749 0.00000 + 3 3S 0.56507 0.00000 0.00000 -1.54625 0.00000 + 4 4PX 0.00000 0.00000 0.34945 0.00000 0.00000 + 5 4PY 0.00000 0.34945 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.19437 0.00000 0.00000 + 8 5PY 0.00000 0.19437 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 1.66153 0.00000 0.00000 -1.01101 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 1.03331 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.01159 0.00000 0.00000 -0.02460 0.00000 + 16 2S -1.05238 0.00000 0.00000 -0.17730 0.00000 + 17 3S 0.07492 0.00000 0.00000 1.70753 0.00000 + 18 4PX 0.00000 0.00000 0.08689 0.00000 0.00000 + 19 4PY 0.00000 0.08689 0.00000 0.00000 -0.11774 + 20 4PZ 0.74978 0.00000 0.00000 -0.33098 0.00000 + 21 5PX 0.00000 0.00000 -0.24386 0.00000 0.00000 + 22 5PY 0.00000 -0.24386 0.00000 0.00000 -0.36045 + 23 5PZ -0.25294 0.00000 0.00000 -0.91376 0.00000 + 24 6D 0 0.01084 0.00000 0.00000 0.90128 0.00000 + 25 6D+1 0.00000 0.00000 0.73661 0.00000 0.00000 + 26 6D-1 0.00000 0.73661 0.00000 0.00000 0.86610 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S -0.01159 0.00000 0.00000 -0.02460 0.00000 + 30 2S -1.05238 0.00000 0.00000 -0.17730 0.00000 + 31 3S 0.07492 0.00000 0.00000 1.70753 0.00000 + 32 4PX 0.00000 0.00000 0.08689 0.00000 0.00000 + 33 4PY 0.00000 0.08689 0.00000 0.00000 0.11774 + 34 4PZ -0.74978 0.00000 0.00000 0.33098 0.00000 + 35 5PX 0.00000 0.00000 -0.24386 0.00000 0.00000 + 36 5PY 0.00000 -0.24386 0.00000 0.00000 0.36045 + 37 5PZ 0.25294 0.00000 0.00000 0.91376 0.00000 + 38 6D 0 0.01084 0.00000 0.00000 0.90128 0.00000 + 39 6D+1 0.00000 0.00000 -0.73661 0.00000 0.00000 + 40 6D-1 0.00000 -0.73661 0.00000 0.00000 0.86610 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + (PIG)--V (SGU)--V + Eigenvalues -- 3.87118 3.92776 + 1 1 C 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4PX 0.00000 0.00000 + 5 4PY 0.00000 0.00000 + 6 4PZ 0.00000 -1.30991 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 + 9 5PZ 0.00000 -0.61750 + 10 6D 0 0.00000 0.00000 + 11 6D+1 1.03331 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.03656 + 16 2S 0.00000 -0.40581 + 17 3S 0.00000 1.41482 + 18 4PX -0.11774 0.00000 + 19 4PY 0.00000 0.00000 + 20 4PZ 0.00000 -0.12869 + 21 5PX -0.36045 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 -0.70201 + 24 6D 0 0.00000 0.83967 + 25 6D+1 0.86610 0.00000 + 26 6D-1 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 + 29 3 O 1S 0.00000 0.03656 + 30 2S 0.00000 0.40581 + 31 3S 0.00000 -1.41482 + 32 4PX 0.11774 0.00000 + 33 4PY 0.00000 0.00000 + 34 4PZ 0.00000 -0.12869 + 35 5PX 0.36045 0.00000 + 36 5PY 0.00000 0.00000 + 37 5PZ 0.00000 -0.70201 + 38 6D 0 0.00000 -0.83967 + 39 6D+1 0.86610 0.00000 + 40 6D-1 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03123 + 2 2S -0.06709 0.19635 + 3 3S -0.02560 0.06062 0.01887 + 4 4PX 0.00000 0.00000 0.00000 0.13599 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.13599 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.05124 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05124 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00759 0.02289 0.00747 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 + 16 2S -0.01556 0.01729 0.00914 0.00000 0.00000 + 17 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 + 20 4PZ 0.05605 -0.13861 -0.04121 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 + 23 5PZ 0.02990 -0.07130 -0.02085 0.00000 0.00000 + 24 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01027 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01027 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 + 30 2S -0.01556 0.01729 0.00914 0.00000 0.00000 + 31 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 + 34 4PZ -0.05605 0.13861 0.04121 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 + 37 5PZ -0.02990 0.07130 0.02085 0.00000 0.00000 + 38 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.01027 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.01027 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.25158 + 7 5PX 0.00000 0.01930 + 8 5PY 0.00000 0.00000 0.01930 + 9 5PZ -0.01538 0.00000 0.00000 0.00299 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00397 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02375 0.00000 0.00000 -0.00298 -0.00834 + 16 2S 0.04484 0.00000 0.00000 0.01214 0.01394 + 17 3S 0.00051 0.00000 0.00000 0.01596 0.01064 + 18 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 + 20 4PZ -0.17980 0.00000 0.00000 0.01867 -0.01096 + 21 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 + 23 5PZ -0.08183 0.00000 0.00000 0.01048 -0.00450 + 24 6D 0 0.01228 0.00000 0.00000 -0.00094 0.00111 + 25 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00387 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.02375 0.00000 0.00000 0.00298 -0.00834 + 30 2S -0.04484 0.00000 0.00000 -0.01214 0.01394 + 31 3S -0.00051 0.00000 0.00000 -0.01596 0.01064 + 32 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 + 34 4PZ -0.17980 0.00000 0.00000 0.01867 0.01096 + 35 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 + 37 5PZ -0.08183 0.00000 0.00000 0.01048 0.00450 + 38 6D 0 -0.01228 0.00000 0.00000 0.00094 0.00111 + 39 6D+1 0.00000 0.00387 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00387 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.01001 + 12 6D-1 0.00000 0.01001 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04460 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09082 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11693 + 18 4PX 0.04476 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.04476 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02510 + 21 5PX 0.03267 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03267 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02143 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039 + 25 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00032 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00093 + 31 3S 0.00000 0.00000 0.00000 0.00000 -0.00278 + 32 4PX -0.04476 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.04476 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00571 + 35 5PX -0.03267 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 -0.03267 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00175 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00041 + 39 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22802 + 17 3S 0.24073 0.27457 + 18 4PX 0.00000 0.00000 0.32943 + 19 4PY 0.00000 0.00000 0.00000 0.32943 + 20 4PZ 0.05933 0.13345 0.00000 0.00000 0.27610 + 21 5PX 0.00000 0.00000 0.22546 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.22546 0.00000 + 23 5PZ 0.05402 0.09264 0.00000 0.00000 0.14469 + 24 6D 0 0.00080 -0.00394 0.00000 0.00000 -0.01725 + 25 6D+1 0.00000 0.00000 -0.01687 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01687 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00093 -0.00278 0.00000 0.00000 -0.00571 + 30 2S -0.00495 0.00701 0.00000 0.00000 0.01141 + 31 3S 0.00701 0.02263 0.00000 0.00000 0.01338 + 32 4PX 0.00000 0.00000 -0.07083 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 -0.07083 0.00000 + 34 4PZ -0.01141 -0.01338 0.00000 0.00000 0.03883 + 35 5PX 0.00000 0.00000 -0.06663 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 -0.06663 0.00000 + 37 5PZ -0.00334 -0.00693 0.00000 0.00000 0.01353 + 38 6D 0 -0.00080 -0.00098 0.00000 0.00000 0.00176 + 39 6D+1 0.00000 0.00000 0.00317 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00317 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.15536 + 22 5PY 0.00000 0.15536 + 23 5PZ 0.00000 0.00000 0.07840 + 24 6D 0 0.00000 0.00000 -0.00858 0.00118 + 25 6D+1 -0.01115 0.00000 0.00000 0.00000 0.00101 + 26 6D-1 0.00000 -0.01115 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 -0.00175 0.00041 0.00000 + 30 2S 0.00000 0.00000 0.00334 -0.00080 0.00000 + 31 3S 0.00000 0.00000 0.00693 -0.00098 0.00000 + 32 4PX -0.06663 0.00000 0.00000 0.00000 -0.00317 + 33 4PY 0.00000 -0.06663 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.01353 -0.00176 0.00000 + 35 5PX -0.05780 0.00000 0.00000 0.00000 -0.00115 + 36 5PY 0.00000 -0.05780 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00423 -0.00044 0.00000 + 38 6D 0 0.00000 0.00000 0.00044 -0.00006 0.00000 + 39 6D+1 0.00115 0.00000 0.00000 0.00000 -0.00054 + 40 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00101 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 1.04460 + 30 2S 0.00000 0.00000 0.00000 -0.09082 0.22802 + 31 3S 0.00000 0.00000 0.00000 -0.11693 0.24073 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY -0.00317 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.02510 -0.05933 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY -0.00115 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.02143 -0.05402 + 38 6D 0 0.00000 0.00000 0.00000 -0.00039 0.00080 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3S 0.27457 + 32 4PX 0.00000 0.32943 + 33 4PY 0.00000 0.00000 0.32943 + 34 4PZ -0.13345 0.00000 0.00000 0.27610 + 35 5PX 0.00000 0.22546 0.00000 0.00000 0.15536 + 36 5PY 0.00000 0.00000 0.22546 0.00000 0.00000 + 37 5PZ -0.09264 0.00000 0.00000 0.14469 0.00000 + 38 6D 0 -0.00394 0.00000 0.00000 0.01725 0.00000 + 39 6D+1 0.00000 0.01687 0.00000 0.00000 0.01115 + 40 6D-1 0.00000 0.00000 0.01687 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PY 0.15536 + 37 5PZ 0.00000 0.07840 + 38 6D 0 0.00000 0.00858 0.00118 + 39 6D+1 0.00000 0.00000 0.00000 0.00101 + 40 6D-1 0.01115 0.00000 0.00000 0.00000 0.00101 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + 41 6D+2 0.00000 + 42 6D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03123 + 2 2S -0.06709 0.19635 + 3 3S -0.02560 0.06062 0.01887 + 4 4PX 0.00000 0.00000 0.00000 0.13599 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.13599 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.05124 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05124 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00759 0.02289 0.00747 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 + 16 2S -0.01556 0.01729 0.00914 0.00000 0.00000 + 17 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 + 20 4PZ 0.05605 -0.13861 -0.04121 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 + 23 5PZ 0.02990 -0.07130 -0.02085 0.00000 0.00000 + 24 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01027 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01027 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 + 30 2S -0.01556 0.01729 0.00914 0.00000 0.00000 + 31 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 + 34 4PZ -0.05605 0.13861 0.04121 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 + 37 5PZ -0.02990 0.07130 0.02085 0.00000 0.00000 + 38 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.01027 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.01027 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.25158 + 7 5PX 0.00000 0.01930 + 8 5PY 0.00000 0.00000 0.01930 + 9 5PZ -0.01538 0.00000 0.00000 0.00299 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00397 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02375 0.00000 0.00000 -0.00298 -0.00834 + 16 2S 0.04484 0.00000 0.00000 0.01214 0.01394 + 17 3S 0.00051 0.00000 0.00000 0.01596 0.01064 + 18 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 + 20 4PZ -0.17980 0.00000 0.00000 0.01867 -0.01096 + 21 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 + 23 5PZ -0.08183 0.00000 0.00000 0.01048 -0.00450 + 24 6D 0 0.01228 0.00000 0.00000 -0.00094 0.00111 + 25 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00387 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.02375 0.00000 0.00000 0.00298 -0.00834 + 30 2S -0.04484 0.00000 0.00000 -0.01214 0.01394 + 31 3S -0.00051 0.00000 0.00000 -0.01596 0.01064 + 32 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 + 34 4PZ -0.17980 0.00000 0.00000 0.01867 0.01096 + 35 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 + 37 5PZ -0.08183 0.00000 0.00000 0.01048 0.00450 + 38 6D 0 -0.01228 0.00000 0.00000 0.00094 0.00111 + 39 6D+1 0.00000 0.00387 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00387 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.01001 + 12 6D-1 0.00000 0.01001 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04460 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09082 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11693 + 18 4PX 0.04476 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.04476 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02510 + 21 5PX 0.03267 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03267 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02143 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039 + 25 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00032 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00093 + 31 3S 0.00000 0.00000 0.00000 0.00000 -0.00278 + 32 4PX -0.04476 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.04476 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00571 + 35 5PX -0.03267 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 -0.03267 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00175 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00041 + 39 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22802 + 17 3S 0.24073 0.27457 + 18 4PX 0.00000 0.00000 0.32943 + 19 4PY 0.00000 0.00000 0.00000 0.32943 + 20 4PZ 0.05933 0.13345 0.00000 0.00000 0.27610 + 21 5PX 0.00000 0.00000 0.22546 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.22546 0.00000 + 23 5PZ 0.05402 0.09264 0.00000 0.00000 0.14469 + 24 6D 0 0.00080 -0.00394 0.00000 0.00000 -0.01725 + 25 6D+1 0.00000 0.00000 -0.01687 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01687 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00093 -0.00278 0.00000 0.00000 -0.00571 + 30 2S -0.00495 0.00701 0.00000 0.00000 0.01141 + 31 3S 0.00701 0.02263 0.00000 0.00000 0.01338 + 32 4PX 0.00000 0.00000 -0.07083 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 -0.07083 0.00000 + 34 4PZ -0.01141 -0.01338 0.00000 0.00000 0.03883 + 35 5PX 0.00000 0.00000 -0.06663 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 -0.06663 0.00000 + 37 5PZ -0.00334 -0.00693 0.00000 0.00000 0.01353 + 38 6D 0 -0.00080 -0.00098 0.00000 0.00000 0.00176 + 39 6D+1 0.00000 0.00000 0.00317 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00317 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.15536 + 22 5PY 0.00000 0.15536 + 23 5PZ 0.00000 0.00000 0.07840 + 24 6D 0 0.00000 0.00000 -0.00858 0.00118 + 25 6D+1 -0.01115 0.00000 0.00000 0.00000 0.00101 + 26 6D-1 0.00000 -0.01115 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 -0.00175 0.00041 0.00000 + 30 2S 0.00000 0.00000 0.00334 -0.00080 0.00000 + 31 3S 0.00000 0.00000 0.00693 -0.00098 0.00000 + 32 4PX -0.06663 0.00000 0.00000 0.00000 -0.00317 + 33 4PY 0.00000 -0.06663 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.01353 -0.00176 0.00000 + 35 5PX -0.05780 0.00000 0.00000 0.00000 -0.00115 + 36 5PY 0.00000 -0.05780 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00423 -0.00044 0.00000 + 38 6D 0 0.00000 0.00000 0.00044 -0.00006 0.00000 + 39 6D+1 0.00115 0.00000 0.00000 0.00000 -0.00054 + 40 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00101 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 1.04460 + 30 2S 0.00000 0.00000 0.00000 -0.09082 0.22802 + 31 3S 0.00000 0.00000 0.00000 -0.11693 0.24073 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY -0.00317 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.02510 -0.05933 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY -0.00115 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.02143 -0.05402 + 38 6D 0 0.00000 0.00000 0.00000 -0.00039 0.00080 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3S 0.27457 + 32 4PX 0.00000 0.32943 + 33 4PY 0.00000 0.00000 0.32943 + 34 4PZ -0.13345 0.00000 0.00000 0.27610 + 35 5PX 0.00000 0.22546 0.00000 0.00000 0.15536 + 36 5PY 0.00000 0.00000 0.22546 0.00000 0.00000 + 37 5PZ -0.09264 0.00000 0.00000 0.14469 0.00000 + 38 6D 0 -0.00394 0.00000 0.00000 0.01725 0.00000 + 39 6D+1 0.00000 0.01687 0.00000 0.00000 0.01115 + 40 6D-1 0.00000 0.00000 0.01687 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PY 0.15536 + 37 5PZ 0.00000 0.07840 + 38 6D 0 0.00000 0.00858 0.00118 + 39 6D+1 0.00000 0.00000 0.00000 0.00101 + 40 6D-1 0.01115 0.00000 0.00000 0.00000 0.00101 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + 41 6D+2 0.00000 + 42 6D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06247 + 2 2S -0.02766 0.39270 + 3 3S -0.00919 0.09705 0.03774 + 4 4PX 0.00000 0.00000 0.00000 0.27197 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.27197 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.05439 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05439 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00066 -0.00050 0.00000 0.00000 + 16 2S -0.00036 0.00686 0.00555 0.00000 0.00000 + 17 3S -0.00011 -0.02070 -0.00430 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.02769 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.02769 + 20 4PZ -0.00287 0.06122 0.01153 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.04995 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.04995 + 23 5PZ -0.00967 0.08469 0.02050 0.00000 0.00000 + 24 6D 0 -0.00045 0.00397 0.00031 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00373 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 -0.00066 -0.00050 0.00000 0.00000 + 30 2S -0.00036 0.00686 0.00555 0.00000 0.00000 + 31 3S -0.00011 -0.02070 -0.00430 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.02769 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.02769 + 34 4PZ -0.00287 0.06122 0.01153 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.04995 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.04995 + 37 5PZ -0.00967 0.08469 0.02050 0.00000 0.00000 + 38 6D 0 -0.00045 0.00397 0.00031 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00373 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.50316 + 7 5PX 0.00000 0.03861 + 8 5PY 0.00000 0.00000 0.03861 + 9 5PZ -0.01633 0.00000 0.00000 0.00597 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00794 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.00257 0.00000 0.00000 -0.00055 -0.00205 + 16 2S 0.02740 0.00000 0.00000 0.01092 0.01214 + 17 3S 0.00037 0.00000 0.00000 0.02046 0.00599 + 18 4PX 0.00000 0.01562 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.01562 0.00000 0.00000 + 20 4PZ 0.10554 0.00000 0.00000 -0.00171 0.00574 + 21 5PX 0.00000 0.03430 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.03430 0.00000 0.00000 + 23 5PZ 0.04176 0.00000 0.00000 0.00065 -0.00046 + 24 6D 0 0.00539 0.00000 0.00000 0.00007 0.00015 + 25 6D+1 0.00000 0.00070 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00070 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S -0.00257 0.00000 0.00000 -0.00055 -0.00205 + 30 2S 0.02740 0.00000 0.00000 0.01092 0.01214 + 31 3S 0.00037 0.00000 0.00000 0.02046 0.00599 + 32 4PX 0.00000 0.01562 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.01562 0.00000 0.00000 + 34 4PZ 0.10554 0.00000 0.00000 -0.00171 0.00574 + 35 5PX 0.00000 0.03430 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.03430 0.00000 0.00000 + 37 5PZ 0.04176 0.00000 0.00000 0.00065 -0.00046 + 38 6D 0 0.00539 0.00000 0.00000 0.00007 0.00015 + 39 6D+1 0.00000 0.00070 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00070 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.02002 + 12 6D-1 0.00000 0.02002 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.08920 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04090 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04299 + 18 4PX 0.02495 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02495 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.02529 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.02529 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00102 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00102 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PX 0.02495 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.02495 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PX 0.02529 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.02529 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00102 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00102 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.45604 + 17 3S 0.38142 0.54914 + 18 4PX 0.00000 0.00000 0.65886 + 19 4PY 0.00000 0.00000 0.00000 0.65886 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.55219 + 21 5PX 0.00000 0.00000 0.22604 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.22604 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14506 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 2S 0.00000 0.00013 0.00000 0.00000 0.00000 + 31 3S 0.00013 0.00244 0.00000 0.00000 -0.00035 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 -0.00035 0.00000 0.00000 -0.00003 + 35 5PX 0.00000 0.00000 -0.00093 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 -0.00093 0.00000 + 37 5PZ -0.00029 -0.00207 0.00000 0.00000 -0.00142 + 38 6D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.31072 + 22 5PY 0.00000 0.31072 + 23 5PZ 0.00000 0.00000 0.15680 + 24 6D 0 0.00000 0.00000 0.00000 0.00235 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00202 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 30 2S 0.00000 0.00000 -0.00029 0.00000 0.00000 + 31 3S 0.00000 0.00000 -0.00207 -0.00003 0.00000 + 32 4PX -0.00093 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.00093 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 -0.00142 0.00000 0.00000 + 35 5PX -0.00810 0.00000 0.00000 0.00000 0.00003 + 36 5PY 0.00000 -0.00810 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 -0.00256 -0.00004 0.00000 + 38 6D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 39 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00202 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 2.08920 + 30 2S 0.00000 0.00000 0.00000 -0.04090 0.45604 + 31 3S 0.00000 0.00000 0.00000 -0.04299 0.38142 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3S 0.54914 + 32 4PX 0.00000 0.65886 + 33 4PY 0.00000 0.00000 0.65886 + 34 4PZ 0.00000 0.00000 0.00000 0.55219 + 35 5PX 0.00000 0.22604 0.00000 0.00000 0.31072 + 36 5PY 0.00000 0.00000 0.22604 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.14506 0.00000 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PY 0.31072 + 37 5PZ 0.00000 0.15680 + 38 6D 0 0.00000 0.00000 0.00235 + 39 6D+1 0.00000 0.00000 0.00000 0.00202 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00202 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + 41 6D+2 0.00000 + 42 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99871 0.99935 0.99935 0.00000 + 2 2S 0.73283 0.36642 0.36642 0.00000 + 3 3S 0.19177 0.09589 0.09589 0.00000 + 4 4PX 0.48910 0.24455 0.24455 0.00000 + 5 4PY 0.48910 0.24455 0.24455 0.00000 + 6 4PZ 0.84262 0.42131 0.42131 0.00000 + 7 5PX 0.19426 0.09713 0.09713 0.00000 + 8 5PY 0.19426 0.09713 0.09713 0.00000 + 9 5PZ 0.04933 0.02466 0.02466 0.00000 + 10 6D 0 0.05096 0.02548 0.02548 0.00000 + 11 6D+1 0.12255 0.06127 0.06127 0.00000 + 12 6D-1 0.12255 0.06127 0.06127 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 1.99899 0.99949 0.99949 0.00000 + 16 2S 0.85890 0.42945 0.42945 0.00000 + 17 3S 0.88942 0.44471 0.44471 0.00000 + 18 4PX 0.95223 0.47612 0.47612 0.00000 + 19 4PY 0.95223 0.47612 0.47612 0.00000 + 20 4PZ 0.87490 0.43745 0.43745 0.00000 + 21 5PX 0.63731 0.31865 0.31865 0.00000 + 22 5PY 0.63731 0.31865 0.31865 0.00000 + 23 5PZ 0.43297 0.21648 0.21648 0.00000 + 24 6D 0 0.01172 0.00586 0.00586 0.00000 + 25 6D+1 0.00750 0.00375 0.00375 0.00000 + 26 6D-1 0.00750 0.00375 0.00375 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 1.99899 0.99949 0.99949 0.00000 + 30 2S 0.85890 0.42945 0.42945 0.00000 + 31 3S 0.88942 0.44471 0.44471 0.00000 + 32 4PX 0.95223 0.47612 0.47612 0.00000 + 33 4PY 0.95223 0.47612 0.47612 0.00000 + 34 4PZ 0.87490 0.43745 0.43745 0.00000 + 35 5PX 0.63731 0.31865 0.31865 0.00000 + 36 5PY 0.63731 0.31865 0.31865 0.00000 + 37 5PZ 0.43297 0.21648 0.21648 0.00000 + 38 6D 0 0.01172 0.00586 0.00586 0.00000 + 39 6D+1 0.00750 0.00375 0.00375 0.00000 + 40 6D-1 0.00750 0.00375 0.00375 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 3.976469 0.750786 0.750786 + 2 O 0.750786 7.538254 -0.028060 + 3 O 0.750786 -0.028060 7.538254 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.521959 0.000000 + 2 O -0.260980 0.000000 + 3 O -0.260980 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.521959 0.000000 + 2 O -0.260980 0.000000 + 3 O -0.260980 0.000000 + Electronic spatial extent (au): = 113.6502 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.5343 YY= -14.5343 ZZ= -19.8696 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.7784 YY= 1.7784 ZZ= -3.5569 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4576 YYYY= -10.4576 ZZZZ= -101.5999 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4859 XXZZ= -18.2382 YYZZ= -18.2382 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.824738077283D+01 E-N=-5.595463050431D+02 KE= 1.873416547598D+02 + Symmetry AG KE= 1.013635173080D+02 + Symmetry B1G KE= 1.403532473456D-33 + Symmetry B2G KE= 4.689436232325D+00 + Symmetry B3G KE= 4.689436232325D+00 + Symmetry AU KE= 1.503675362517D-34 + Symmetry B1U KE= 6.926615681851D+01 + Symmetry B2U KE= 3.666554084338D+00 + Symmetry B3U KE= 3.666554084338D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -20.651995 29.201224 + 2 (SGG)--O -20.651962 29.200947 + 3 (SGG)--O -11.470138 16.027922 + 4 (SGG)--O -1.528280 2.757357 + 5 (SGU)--O -1.474595 2.857750 + 6 (SGG)--O -0.794933 2.695533 + 7 (SGU)--O -0.736399 2.574105 + 8 (PIU)--O -0.707525 1.833277 + 9 (PIU)--O -0.707525 1.833277 + 10 (PIG)--O -0.536128 2.344718 + 11 (PIG)--O -0.536128 2.344718 + 12 (PIU)--V 0.215089 2.073009 + 13 (PIU)--V 0.215089 2.073009 + 14 (SGG)--V 0.250893 1.627431 + 15 (SGU)--V 0.487595 1.106593 + 16 (PIU)--V 0.601678 1.828852 + 17 (PIU)--V 0.601678 1.828852 + 18 (SGG)--V 0.768430 3.138164 + 19 (SGU)--V 0.986141 2.656363 + 20 (SGG)--V 1.049279 2.290491 + 21 (PIG)--V 1.124254 2.878147 + 22 (PIG)--V 1.124254 2.878147 + 23 (DLTG)--V 1.255229 1.925760 + 24 (DLTG)--V 1.255229 1.925760 + 25 (PIU)--V 1.375658 3.711929 + 26 (PIU)--V 1.375658 3.711929 + 27 (SGU)--V 1.453673 5.438522 + 28 (PIG)--V 1.575872 3.235605 + 29 (PIG)--V 1.575872 3.235605 + 30 (SGG)--V 1.863404 3.814770 + 31 (SGU)--V 2.323740 4.551204 + 32 (DLTU)--V 2.872516 4.147645 + 33 (DLTU)--V 2.872516 4.147645 + 34 (DLTG)--V 3.012449 4.264037 + 35 (DLTG)--V 3.012449 4.264037 + 36 (SGG)--V 3.109046 6.489562 + 37 (PIU)--V 3.117203 4.582678 + 38 (PIU)--V 3.117203 4.582678 + 39 (SGG)--V 3.757700 5.632379 + 40 (PIG)--V 3.871180 5.212370 + 41 (PIG)--V 3.871180 5.212370 + 42 (SGU)--V 3.927756 6.033513 + Total kinetic energy from orbitals= 1.873416547598D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.16287946\X,1,1 + .,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State= + 1-SGG\HF=-187.650554\MP2=-188.1327574\MP3=-188.1189299\PUHF=-187.65055 + 4\PMP2-0=-188.1327574\MP4SDQ=-188.1327887\CCSD=-188.1296389\CCSD(T)=-1 + 88.1477187\RMSD=7.141e-09\PG=D*H [O(C1),C*(O1.O1)]\\@ + + + EDUCATION DOESN'T COST + ... IT PAYS! + + -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 + Job cpu time: 0 days 0 hours 0 minutes 45.9 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:52:58 2019. diff --git a/Ref/Molecules/g09/CS.inp b/Ref/Molecules/g09/CS.inp deleted file mode 100644 index ff76f13..0000000 --- a/Ref/Molecules/g09/CS.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -C -S,1,CS - -CS=1.54093216 diff --git a/Ref/Molecules/g09/CS.out b/Ref/Molecules/g09/CS.out new file mode 100644 index 0000000..c61199d --- /dev/null +++ b/Ref/Molecules/g09/CS.out @@ -0,0 +1,1441 @@ + Entering Gaussian System, Link 0=g09 + Input=CS.inp + Output=CS.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39876.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39877. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:52:58 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + Variables: + CS 1.54093 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 32 + AtmWgt= 12.0000000 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 6.0000000 16.0000000 + Leave Link 101 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.540932 + --------------------------------------------------------------------- + Stoichiometry CS + Framework group C*V[C*(CS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.120678 + 2 16 0 0.000000 0.000000 0.420254 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 + Leave Link 202 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.117774379459 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.117774379459 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.117774379459 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.794165392297 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.794165392297 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.794165392297 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.794165392297 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.794165392297 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.794165392297 + 0.4790000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 32.9677148309 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 2.08D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -434.933692632032 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014682. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -435.215094623153 + DIIS: error= 5.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -435.215094623153 IErMin= 1 ErrMin= 5.19D-02 + ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.466 Goal= None Shift= 0.000 + GapD= 0.466 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.45D-02 MaxDP=1.05D-01 OVMax= 2.33D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -435.256720154552 Delta-E= -0.041625531399 Rises=F Damp=F + DIIS: error= 3.93D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -435.256720154552 IErMin= 2 ErrMin= 3.93D-02 + ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 + Coeff-Com: 0.402D+00 0.598D+00 + Coeff-En: 0.363D+00 0.637D+00 + Coeff: 0.386D+00 0.614D+00 + Gap= 0.513 Goal= None Shift= 0.000 + RMSDP=8.76D-03 MaxDP=1.10D-01 DE=-4.16D-02 OVMax= 1.05D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -435.326978835070 Delta-E= -0.070258680518 Rises=F Damp=F + DIIS: error= 6.74D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -435.326978835070 IErMin= 3 ErrMin= 6.74D-03 + ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 6.16D-02 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 + Coeff-Com: -0.574D-01 0.513D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.536D-01 0.478D-01 0.101D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.39D-03 MaxDP=1.10D-02 DE=-7.03D-02 OVMax= 2.62D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -435.329243177906 Delta-E= -0.002264342836 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -435.329243177906 IErMin= 4 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.19D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: 0.151D-01-0.715D-01-0.340D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.149D-01-0.704D-01-0.334D+00 0.139D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=7.98D-04 MaxDP=1.08D-02 DE=-2.26D-03 OVMax= 7.06D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -435.329495577799 Delta-E= -0.000252399893 Rises=F Damp=F + DIIS: error= 4.04D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -435.329495577799 IErMin= 5 ErrMin= 4.04D-04 + ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 + Coeff-Com: -0.327D-02 0.151D-01 0.768D-01-0.512D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.325D-02 0.150D-01 0.765D-01-0.510D+00 0.142D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=2.59D-04 MaxDP=2.42D-03 DE=-2.52D-04 OVMax= 2.72D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -435.329515197342 Delta-E= -0.000019619543 Rises=F Damp=F + DIIS: error= 7.60D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -435.329515197342 IErMin= 6 ErrMin= 7.60D-05 + ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 6.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01 + Coeff: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=6.11D-05 MaxDP=6.08D-04 DE=-1.96D-05 OVMax= 5.98D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -435.329516156675 Delta-E= -0.000000959333 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -435.329516156675 IErMin= 7 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 2.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01 + Coeff: 0.111D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=7.25D-06 MaxDP=6.29D-05 DE=-9.59D-07 OVMax= 6.83D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -435.329516173366 Delta-E= -0.000000016691 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -435.329516173366 IErMin= 8 ErrMin= 2.70D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 6.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02 + Coeff-Com: -0.210D+00 0.121D+01 + Coeff: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02 + Coeff: -0.210D+00 0.121D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=1.51D-05 DE=-1.67D-08 OVMax= 1.09D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -435.329516173781 Delta-E= -0.000000000415 Rises=F Damp=F + DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -435.329516173781 IErMin= 9 ErrMin= 1.92D-07 + ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02 + Coeff-Com: 0.184D-01-0.199D+00 0.118D+01 + Coeff: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02 + Coeff: 0.184D-01-0.199D+00 0.118D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=8.09D-08 MaxDP=9.55D-07 DE=-4.15D-10 OVMax= 7.58D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -435.329516173783 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -435.329516173783 IErMin=10 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03 + Coeff-Com: -0.507D-03 0.203D-01-0.223D+00 0.120D+01 + Coeff: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03 + Coeff: -0.507D-03 0.203D-01-0.223D+00 0.120D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=1.72D-08 MaxDP=1.88D-07 DE=-2.10D-12 OVMax= 1.15D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -435.329516173783 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.55D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -435.329516173783 IErMin=11 ErrMin= 5.55D-09 + ErrMax= 5.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-16 BMatP= 1.92D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04 + Coeff-Com: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01 + Coeff: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04 + Coeff: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=2.35D-09 MaxDP=2.27D-08 DE=-3.98D-13 OVMax= 1.49D-08 + + SCF Done: E(ROHF) = -435.329516174 A.U. after 11 cycles + NFock= 11 Conv=0.23D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.353061060875D+02 PE=-1.100698555494D+03 EE= 1.970952184021D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.16D-04 + Largest core mixing into a valence orbital is 1.54D-04 + Largest valence mixing into a core orbital is 3.16D-04 + Largest core mixing into a valence orbital is 1.54D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.1229571447D-16 + Leave Link 801 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33356627 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 807726 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33356627 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805677 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1636360160D-01 E2= -0.3177112091D-01 + alpha-beta T2 = 0.8998430819D-01 E2= -0.1801797903D+00 + beta-beta T2 = 0.1636360160D-01 E2= -0.3177112091D-01 + ANorm= 0.1059580819D+01 + E2 = -0.2437220321D+00 EUMP2 = -0.43557323820593D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43532951617D+03 E(PMP2)= -0.43557323821D+03 + Leave Link 804 at Mon Mar 25 23:53:00 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.17699092D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.7843728D-02 conv= 1.00D-05. + RLE energy= -0.2365929872 + E3= -0.10355234D-01 EROMP3= -0.43558359344D+03 + E4(SDQ)= -0.83717747D-02 ROMP4(SDQ)= -0.43559196521D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23637817 E(Corr)= -435.56589435 + NORM(A)= 0.10557185D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.0135277D-01 conv= 1.00D-05. + RLE energy= -0.2387337367 + DE(Corr)= -0.24600610 E(CORR)= -435.57552228 Delta=-9.63D-03 + NORM(A)= 0.10564865D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2330726D-01 conv= 1.00D-05. + RLE energy= -0.2480682299 + DE(Corr)= -0.24869681 E(CORR)= -435.57821298 Delta=-2.69D-03 + NORM(A)= 0.10622537D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1417230D-01 conv= 1.00D-05. + RLE energy= -0.2611882458 + DE(Corr)= -0.25258450 E(CORR)= -435.58210067 Delta=-3.89D-03 + NORM(A)= 0.10767244D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3381519D-02 conv= 1.00D-05. + RLE energy= -0.2606674795 + DE(Corr)= -0.26113369 E(CORR)= -435.59064986 Delta=-8.55D-03 + NORM(A)= 0.10764731D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.3619840D-03 conv= 1.00D-05. + RLE energy= -0.2607879773 + DE(Corr)= -0.26065105 E(CORR)= -435.59016723 Delta= 4.83D-04 + NORM(A)= 0.10769065D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4599369D-03 conv= 1.00D-05. + RLE energy= -0.2607726905 + DE(Corr)= -0.26077418 E(CORR)= -435.59029035 Delta=-1.23D-04 + NORM(A)= 0.10769315D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2305927D-04 conv= 1.00D-05. + RLE energy= -0.2607779623 + DE(Corr)= -0.26078086 E(CORR)= -435.59029703 Delta=-6.68D-06 + NORM(A)= 0.10769313D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3008101D-04 conv= 1.00D-05. + RLE energy= -0.2607759508 + DE(Corr)= -0.26077567 E(CORR)= -435.59029184 Delta= 5.19D-06 + NORM(A)= 0.10769312D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8425975D-05 conv= 1.00D-05. + RLE energy= -0.2607767489 + DE(Corr)= -0.26077643 E(CORR)= -435.59029261 Delta=-7.66D-07 + NORM(A)= 0.10769319D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4460986D-05 conv= 1.00D-05. + RLE energy= -0.2607764913 + DE(Corr)= -0.26077638 E(CORR)= -435.59029256 Delta= 4.84D-08 + NORM(A)= 0.10769323D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.1613346D-06 conv= 1.00D-05. + RLE energy= -0.2607766667 + DE(Corr)= -0.26077668 E(CORR)= -435.59029286 Delta=-2.98D-07 + NORM(A)= 0.10769324D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0008405D-06 conv= 1.00D-05. + RLE energy= -0.2607766534 + DE(Corr)= -0.26077663 E(CORR)= -435.59029280 Delta= 5.69D-08 + NORM(A)= 0.10769325D+01 + CI/CC converged in 13 iterations to DelEn= 5.69D-08 Conv= 1.00D-07 ErrA1= 2.00D-06 Conv= 1.00D-05 + Largest amplitude= 9.92D-02 + Time for triples= 4.42 seconds. + T4(CCSD)= -0.16166602D-01 + T5(CCSD)= 0.18173705D-02 + CCSD(T)= -0.43560464203D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499 + Alpha occ. eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995 + Alpha occ. eigenvalues -- -0.45995 + Alpha virt. eigenvalues -- 0.06902 0.06902 0.27388 0.54310 0.62643 + Alpha virt. eigenvalues -- 0.62643 0.65981 0.73646 0.75440 0.75440 + Alpha virt. eigenvalues -- 0.77583 0.77583 0.85627 0.85627 1.06939 + Alpha virt. eigenvalues -- 1.40375 1.41436 1.41436 1.73049 1.73049 + Alpha virt. eigenvalues -- 2.12001 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499 + 1 1 C 1S 0.00000 0.99754 -0.00052 0.00076 0.00000 + 2 2S -0.00007 0.01492 -0.00128 -0.00057 0.00000 + 3 3S 0.00023 -0.00396 0.00549 -0.00037 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 6 4PZ -0.00005 0.00288 -0.00055 -0.00101 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00009 + 9 5PZ 0.00010 -0.00123 0.00229 -0.00007 0.00000 + 10 6D 0 -0.00005 0.00130 -0.00045 -0.00061 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00011 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 1.00125 -0.00006 -0.27501 -0.00052 0.00000 + 16 2S -0.00444 -0.00001 1.03548 0.00194 0.00000 + 17 3S 0.00077 -0.00069 0.03494 -0.00093 0.00000 + 18 4S -0.00059 0.00147 -0.01458 0.00025 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99642 + 21 5PZ -0.00003 -0.00010 -0.00121 0.99621 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.01081 + 24 6PZ -0.00003 0.00092 -0.00136 0.01109 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00069 + 27 7PZ 0.00014 -0.00059 0.00320 -0.00069 0.00000 + 28 8D 0 0.00000 -0.00104 0.00026 -0.00024 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995 + 1 1 C 1S 0.00000 -0.12687 0.13997 0.09223 0.00000 + 2 2S 0.00000 0.27644 -0.33635 -0.19257 0.00000 + 3 3S 0.00000 0.16848 -0.33003 -0.43624 0.00000 + 4 4PX 0.00005 0.00000 0.00000 0.00000 0.27628 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.18348 0.00250 0.48684 0.00000 + 7 5PX 0.00009 0.00000 0.00000 0.00000 0.17493 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.03462 0.02012 0.25814 0.00000 + 10 6D 0 0.00000 0.03124 -0.00382 0.03600 0.00000 + 11 6D+1 0.00011 0.00000 0.00000 0.00000 0.04840 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.06159 0.04782 -0.00069 0.00000 + 16 2S 0.00000 -0.22678 -0.18224 0.01979 0.00000 + 17 3S 0.00000 0.38861 0.31186 0.01965 0.00000 + 18 4S 0.00000 0.30465 0.45057 -0.17493 0.00000 + 19 5PX 0.99642 0.00000 0.00000 0.00000 -0.21562 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.07810 -0.14460 0.15596 0.00000 + 22 6PX 0.01081 0.00000 0.00000 0.00000 0.49356 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 -0.14427 0.32301 -0.35475 0.00000 + 25 7PX -0.00069 0.00000 0.00000 0.00000 0.40690 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 -0.03291 0.16550 -0.20825 0.00000 + 28 8D 0 0.00000 0.04331 -0.04155 0.03313 0.00000 + 29 8D+1 0.00004 0.00000 0.00000 0.00000 -0.05926 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O V V V V + Eigenvalues -- -0.45995 0.06902 0.06902 0.27388 0.54310 + 1 1 C 1S 0.00000 0.00000 0.00000 0.09254 -0.04526 + 2 2S 0.00000 0.00000 0.00000 -0.19252 -0.33169 + 3 3S 0.00000 0.00000 0.00000 -1.88519 1.40926 + 4 4PX 0.00000 0.00000 0.45320 0.00000 0.00000 + 5 4PY 0.27628 0.45320 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.30000 -0.40164 + 7 5PX 0.00000 0.00000 0.66447 0.00000 0.00000 + 8 5PY 0.17493 0.66447 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -1.27865 1.61280 + 10 6D 0 0.00000 0.00000 0.00000 -0.04080 -0.00477 + 11 6D+1 0.00000 0.00000 0.02068 0.00000 0.00000 + 12 6D-1 0.04840 0.02068 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.01740 -0.05433 + 16 2S 0.00000 0.00000 0.00000 -0.17639 -0.06060 + 17 3S 0.00000 0.00000 0.00000 -0.04593 -0.84428 + 18 4S 0.00000 0.00000 0.00000 1.97627 -0.56838 + 19 5PX 0.00000 0.00000 0.12579 0.00000 0.00000 + 20 5PY -0.21562 0.12579 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.05092 -0.01179 + 22 6PX 0.00000 0.00000 -0.28213 0.00000 0.00000 + 23 6PY 0.49356 -0.28213 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 -0.05457 0.14987 + 25 7PX 0.00000 0.00000 -0.56808 0.00000 0.00000 + 26 7PY 0.40690 -0.56808 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 -1.85444 0.59554 + 28 8D 0 0.00000 0.00000 0.00000 -0.17037 -0.38683 + 29 8D+1 0.00000 0.00000 -0.11166 0.00000 0.00000 + 30 8D-1 -0.05926 -0.11166 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.62643 0.62643 0.65981 0.73646 0.75440 + 1 1 C 1S 0.00000 0.00000 0.05337 -0.00468 0.00000 + 2 2S 0.00000 0.00000 -0.53362 -0.53834 0.00000 + 3 3S 0.00000 0.00000 0.12646 -0.33789 0.00000 + 4 4PX 0.43014 0.00000 0.00000 0.00000 -0.88025 + 5 4PY 0.00000 0.43014 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.32732 0.53529 0.00000 + 7 5PX -0.47944 0.00000 0.00000 0.00000 1.14552 + 8 5PY 0.00000 -0.47944 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.88141 -0.65471 0.00000 + 10 6D 0 0.00000 0.00000 0.00722 -0.22540 0.00000 + 11 6D+1 0.14547 0.00000 0.00000 0.00000 0.00507 + 12 6D-1 0.00000 0.14547 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.06024 -0.03840 0.00000 + 16 2S 0.00000 0.00000 -0.13017 -0.08241 0.00000 + 17 3S 0.00000 0.00000 -1.03418 -0.64887 0.00000 + 18 4S 0.00000 0.00000 1.60900 1.24081 0.00000 + 19 5PX -0.23175 0.00000 0.00000 0.00000 -0.18317 + 20 5PY 0.00000 -0.23175 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.19141 -0.23223 0.00000 + 22 6PX 0.92868 0.00000 0.00000 0.00000 0.73294 + 23 6PY 0.00000 0.92868 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 -0.77216 0.86959 0.00000 + 25 7PX -0.80795 0.00000 0.00000 0.00000 -1.01490 + 26 7PY 0.00000 -0.80795 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.42615 -1.20113 0.00000 + 28 8D 0 0.00000 0.00000 -0.08341 0.31924 0.00000 + 29 8D+1 -0.30325 0.00000 0.00000 0.00000 0.09369 + 30 8D-1 0.00000 -0.30325 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.75440 0.77583 0.77583 0.85627 0.85627 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.43050 + 5 4PY -0.88025 0.00000 0.00000 0.43050 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.06849 + 8 5PY 1.14552 0.00000 0.00000 0.06849 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.19022 + 12 6D-1 0.00507 0.00000 0.00000 -0.19022 0.00000 + 13 6D+2 0.00000 0.00000 0.15432 0.00000 0.00000 + 14 6D-2 0.00000 0.15432 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 -0.09771 + 20 5PY -0.18317 0.00000 0.00000 -0.09771 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.40914 + 23 6PY 0.73294 0.00000 0.00000 0.40914 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 -0.43438 + 26 7PY -1.01490 0.00000 0.00000 -0.43438 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.85842 + 30 8D-1 0.09369 0.00000 0.00000 0.85842 0.00000 + 31 8D+2 0.00000 0.00000 0.97072 0.00000 0.00000 + 32 8D-2 0.00000 0.97072 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.06939 1.40375 1.41436 1.41436 1.73049 + 1 1 C 1S -0.02515 0.02793 0.00000 0.00000 0.00000 + 2 2S -1.62836 -0.65466 0.00000 0.00000 0.00000 + 3 3S 4.54159 -0.73517 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00745 + 6 4PZ -0.05868 -0.85925 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.38793 + 9 5PZ 1.99507 -0.04757 0.00000 0.00000 0.00000 + 10 6D 0 0.06413 0.21114 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 1.13038 + 13 6D+2 0.00000 0.00000 0.00000 0.99456 0.00000 + 14 6D-2 0.00000 0.00000 0.99456 0.00000 0.00000 + 15 2 S 1S 0.07866 -0.02349 0.00000 0.00000 0.00000 + 16 2S 0.32103 -0.20916 0.00000 0.00000 0.00000 + 17 3S 1.58297 -0.65906 0.00000 0.00000 0.00000 + 18 4S -4.52905 1.41850 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.06072 + 21 5PZ 0.05210 0.06921 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.22574 + 24 6PZ -0.11886 -0.12729 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.29605 + 27 7PZ 2.16965 -0.90149 0.00000 0.00000 0.00000 + 28 8D 0 -0.25576 1.09003 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.72015 + 31 8D+2 0.00000 0.00000 0.00000 -0.26583 0.00000 + 32 8D-2 0.00000 0.00000 -0.26583 0.00000 0.00000 + 31 32 + V V + Eigenvalues -- 1.73049 2.12001 + 1 1 C 1S 0.00000 -0.09241 + 2 2S 0.00000 -0.33516 + 3 3S 0.00000 2.90495 + 4 4PX 0.00745 0.00000 + 5 4PY 0.00000 0.00000 + 6 4PZ 0.00000 0.59225 + 7 5PX 0.38793 0.00000 + 8 5PY 0.00000 0.00000 + 9 5PZ 0.00000 1.74135 + 10 6D 0 0.00000 1.46526 + 11 6D+1 1.13038 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 + 15 2 S 1S 0.00000 -0.02017 + 16 2S 0.00000 0.10290 + 17 3S 0.00000 -0.19015 + 18 4S 0.00000 -2.64578 + 19 5PX 0.06072 0.00000 + 20 5PY 0.00000 0.00000 + 21 5PZ 0.00000 -0.19752 + 22 6PX -0.22574 0.00000 + 23 6PY 0.00000 0.00000 + 24 6PZ 0.00000 1.21867 + 25 7PX -0.29605 0.00000 + 26 7PY 0.00000 0.00000 + 27 7PZ 0.00000 1.14683 + 28 8D 0 0.00000 -0.87093 + 29 8D+1 0.72015 0.00000 + 30 8D-1 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03929 + 2 2S -0.08503 0.22686 + 3 3S -0.11176 0.24152 0.32766 + 4 4PX 0.00000 0.00000 0.00000 0.07633 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.07633 + 6 4PZ 0.02485 -0.04383 -0.18231 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.04833 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04833 + 9 5PZ 0.02101 -0.04693 -0.11340 0.00000 0.00000 + 10 6D 0 0.00012 0.00301 -0.00919 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01337 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01337 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S -0.00110 0.00136 -0.00638 0.00000 0.00000 + 16 2S 0.00455 -0.00653 0.01898 0.00000 0.00000 + 17 3S -0.00455 -0.00131 -0.04583 0.00000 0.00000 + 18 4S 0.00976 -0.03361 -0.02115 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.05952 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.05952 + 21 5PZ -0.01511 0.03963 -0.00752 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.13636 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.13636 + 24 6PZ 0.03173 -0.08020 0.02383 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.11242 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.11242 + 27 7PZ 0.00754 -0.02467 0.03070 0.00000 0.00000 + 28 8D 0 -0.00929 0.01955 0.00656 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.01637 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01637 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.27069 + 7 5PX 0.00000 0.03060 + 8 5PY 0.00000 0.00000 0.03060 + 9 5PZ 0.13207 0.00000 0.00000 0.06825 + 10 6D 0 0.02325 0.00000 0.00000 0.01029 0.00229 + 11 6D+1 0.00000 0.00847 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00847 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.01119 0.00000 0.00000 0.00238 0.00179 + 16 2S -0.03300 0.00000 0.00000 -0.00404 -0.00614 + 17 3S 0.08163 0.00000 0.00000 0.02488 0.01164 + 18 4S -0.02812 0.00000 0.00000 -0.02558 0.00151 + 19 5PX 0.00000 -0.03763 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.03763 0.00000 0.00000 + 21 5PZ 0.08888 0.00000 0.00000 0.03999 0.00799 + 22 6PX 0.00000 0.08634 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.08634 0.00000 0.00000 + 24 6PZ -0.19837 0.00000 0.00000 -0.09008 -0.01851 + 25 7PX 0.00000 0.07118 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.07118 0.00000 0.00000 + 27 7PZ -0.10701 0.00000 0.00000 -0.05156 -0.00916 + 28 8D 0 0.02397 0.00000 0.00000 0.00922 0.00270 + 29 8D+1 0.00000 -0.01037 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.01037 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00234 + 12 6D-1 0.00000 0.00234 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08422 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31191 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03000 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04385 + 19 5PX -0.01032 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.01032 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00243 + 22 6PX 0.02389 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.02389 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00714 + 25 7PX 0.01969 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.01969 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00529 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00059 + 29 8D+1 -0.00287 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.15727 + 17 3S -0.10839 0.24988 + 18 4S -0.16975 0.25495 0.32664 + 19 5PX 0.00000 0.00000 0.00000 1.03935 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.03935 + 21 5PZ 0.01240 -0.01264 -0.06837 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.09565 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.09565 + 24 6PZ -0.03456 0.03764 0.16367 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.08842 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.08842 + 27 7PZ -0.02351 0.03484 0.10092 0.00000 0.00000 + 28 8D 0 -0.00132 0.00453 -0.01133 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01281 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01281 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.04376 + 22 6PX 0.00000 0.24372 + 23 6PY 0.00000 0.00000 0.24372 + 24 6PZ -0.10226 0.00000 0.00000 0.25112 + 25 7PX 0.00000 0.20082 0.00000 0.00000 0.16557 + 26 7PY 0.00000 0.00000 0.20082 0.00000 0.00000 + 27 7PZ -0.05967 0.00000 0.00000 0.13207 0.00000 + 28 8D 0 0.01432 0.00000 0.00000 -0.03142 0.00000 + 29 8D+1 0.00000 -0.02925 0.00000 0.00000 -0.02411 + 30 8D-1 0.00000 0.00000 -0.02925 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.16557 + 27 7PZ 0.00000 0.07185 + 28 8D 0 0.00000 -0.01520 0.00470 + 29 8D+1 0.00000 0.00000 0.00000 0.00351 + 30 8D-1 -0.02411 0.00000 0.00000 0.00000 0.00351 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03929 + 2 2S -0.08503 0.22686 + 3 3S -0.11176 0.24152 0.32766 + 4 4PX 0.00000 0.00000 0.00000 0.07633 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.07633 + 6 4PZ 0.02485 -0.04383 -0.18231 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.04833 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04833 + 9 5PZ 0.02101 -0.04693 -0.11340 0.00000 0.00000 + 10 6D 0 0.00012 0.00301 -0.00919 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01337 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01337 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S -0.00110 0.00136 -0.00638 0.00000 0.00000 + 16 2S 0.00455 -0.00653 0.01898 0.00000 0.00000 + 17 3S -0.00455 -0.00131 -0.04583 0.00000 0.00000 + 18 4S 0.00976 -0.03361 -0.02115 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.05952 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.05952 + 21 5PZ -0.01511 0.03963 -0.00752 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.13636 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.13636 + 24 6PZ 0.03173 -0.08020 0.02383 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.11242 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.11242 + 27 7PZ 0.00754 -0.02467 0.03070 0.00000 0.00000 + 28 8D 0 -0.00929 0.01955 0.00656 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.01637 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01637 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.27069 + 7 5PX 0.00000 0.03060 + 8 5PY 0.00000 0.00000 0.03060 + 9 5PZ 0.13207 0.00000 0.00000 0.06825 + 10 6D 0 0.02325 0.00000 0.00000 0.01029 0.00229 + 11 6D+1 0.00000 0.00847 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00847 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.01119 0.00000 0.00000 0.00238 0.00179 + 16 2S -0.03300 0.00000 0.00000 -0.00404 -0.00614 + 17 3S 0.08163 0.00000 0.00000 0.02488 0.01164 + 18 4S -0.02812 0.00000 0.00000 -0.02558 0.00151 + 19 5PX 0.00000 -0.03763 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.03763 0.00000 0.00000 + 21 5PZ 0.08888 0.00000 0.00000 0.03999 0.00799 + 22 6PX 0.00000 0.08634 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.08634 0.00000 0.00000 + 24 6PZ -0.19837 0.00000 0.00000 -0.09008 -0.01851 + 25 7PX 0.00000 0.07118 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.07118 0.00000 0.00000 + 27 7PZ -0.10701 0.00000 0.00000 -0.05156 -0.00916 + 28 8D 0 0.02397 0.00000 0.00000 0.00922 0.00270 + 29 8D+1 0.00000 -0.01037 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.01037 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00234 + 12 6D-1 0.00000 0.00234 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08422 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31191 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03000 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04385 + 19 5PX -0.01032 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.01032 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00243 + 22 6PX 0.02389 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.02389 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00714 + 25 7PX 0.01969 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.01969 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00529 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00059 + 29 8D+1 -0.00287 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.15727 + 17 3S -0.10839 0.24988 + 18 4S -0.16975 0.25495 0.32664 + 19 5PX 0.00000 0.00000 0.00000 1.03935 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.03935 + 21 5PZ 0.01240 -0.01264 -0.06837 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.09565 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.09565 + 24 6PZ -0.03456 0.03764 0.16367 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.08842 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.08842 + 27 7PZ -0.02351 0.03484 0.10092 0.00000 0.00000 + 28 8D 0 -0.00132 0.00453 -0.01133 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01281 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01281 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.04376 + 22 6PX 0.00000 0.24372 + 23 6PY 0.00000 0.00000 0.24372 + 24 6PZ -0.10226 0.00000 0.00000 0.25112 + 25 7PX 0.00000 0.20082 0.00000 0.00000 0.16557 + 26 7PY 0.00000 0.00000 0.20082 0.00000 0.00000 + 27 7PZ -0.05967 0.00000 0.00000 0.13207 0.00000 + 28 8D 0 0.01432 0.00000 0.00000 -0.03142 0.00000 + 29 8D+1 0.00000 -0.02925 0.00000 0.00000 -0.02411 + 30 8D-1 0.00000 0.00000 -0.02925 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.16557 + 27 7PZ 0.00000 0.07185 + 28 8D 0 0.00000 -0.01520 0.00470 + 29 8D+1 0.00000 0.00000 0.00000 0.00351 + 30 8D-1 -0.02411 0.00000 0.00000 0.00000 0.00351 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07857 + 2 2S -0.03506 0.45372 + 3 3S -0.04015 0.38664 0.65532 + 4 4PX 0.00000 0.00000 0.00000 0.15267 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.15267 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.05130 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05130 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 + 16 2S 0.00000 -0.00022 0.00318 0.00000 0.00000 + 17 3S -0.00014 -0.00043 -0.03042 0.00000 0.00000 + 18 4S 0.00096 -0.01952 -0.02162 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.00070 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00070 + 21 5PZ 0.00000 -0.00155 0.00050 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.02453 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.02453 + 24 6PZ -0.00209 0.04109 -0.01358 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.04289 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.04289 + 27 7PZ -0.00165 0.02528 -0.03770 0.00000 0.00000 + 28 8D 0 -0.00134 0.01226 0.00225 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00683 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00683 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.54138 + 7 5PX 0.00000 0.06120 + 8 5PY 0.00000 0.00000 0.06120 + 9 5PZ 0.14020 0.00000 0.00000 0.13650 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00458 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00008 0.00000 0.00000 0.00013 0.00004 + 16 2S -0.00241 0.00000 0.00000 -0.00149 -0.00119 + 17 3S 0.03643 0.00000 0.00000 0.02713 0.00624 + 18 4S -0.01230 0.00000 0.00000 -0.03067 0.00043 + 19 5PX 0.00000 -0.00218 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00218 0.00000 0.00000 + 21 5PZ -0.00681 0.00000 0.00000 -0.00329 -0.00136 + 22 6PX 0.00000 0.04255 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.04255 0.00000 0.00000 + 24 6PZ 0.12529 0.00000 0.00000 0.04267 0.01136 + 25 7PX 0.00000 0.07652 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.07652 0.00000 0.00000 + 27 7PZ 0.03793 0.00000 0.00000 0.01319 -0.00021 + 28 8D 0 0.01479 0.00000 0.00000 -0.00012 0.00091 + 29 8D+1 0.00000 0.00511 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00511 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00469 + 12 6D-1 0.00000 0.00469 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16844 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16952 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00275 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00381 + 19 5PX -0.00054 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00054 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.01054 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.01054 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00780 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00780 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00217 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00217 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 2.31454 + 17 3S -0.03717 0.49976 + 18 4S -0.10083 0.43188 0.65328 + 19 5PX 0.00000 0.00000 0.00000 2.07870 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.07870 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.06342 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06342 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01579 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01579 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.08753 + 22 6PX 0.00000 0.48744 + 23 6PY 0.00000 0.00000 0.48744 + 24 6PZ -0.06780 0.00000 0.00000 0.50225 + 25 7PX 0.00000 0.25095 0.00000 0.00000 0.33113 + 26 7PY 0.00000 0.00000 0.25095 0.00000 0.00000 + 27 7PZ -0.01066 0.00000 0.00000 0.16504 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.33113 + 27 7PZ 0.00000 0.14370 + 28 8D 0 0.00000 0.00000 0.00940 + 29 8D+1 0.00000 0.00000 0.00000 0.00702 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00702 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99912 0.99956 0.99956 0.00000 + 2 2S 0.86221 0.43111 0.43111 0.00000 + 3 3S 0.90427 0.45214 0.45214 0.00000 + 4 4PX 0.27752 0.13876 0.13876 0.00000 + 5 4PY 0.27752 0.13876 0.13876 0.00000 + 6 4PZ 0.87458 0.43729 0.43729 0.00000 + 7 5PX 0.23451 0.11726 0.11726 0.00000 + 8 5PY 0.23451 0.11726 0.11726 0.00000 + 9 5PZ 0.32424 0.16212 0.16212 0.00000 + 10 6D 0 0.02081 0.01040 0.01040 0.00000 + 11 6D+1 0.02466 0.01233 0.01233 0.00000 + 12 6D-1 0.02466 0.01233 0.01233 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 2.00009 1.00004 1.00004 0.00000 + 16 2S 2.00489 1.00244 1.00244 0.00000 + 17 3S 0.93053 0.46527 0.46527 0.00000 + 18 4S 0.90542 0.45271 0.45271 0.00000 + 19 5PX 1.99607 0.99804 0.99804 0.00000 + 20 5PY 1.99607 0.99804 0.99804 0.00000 + 21 5PZ 1.99657 0.99829 0.99829 0.00000 + 22 6PX 0.75259 0.37629 0.37629 0.00000 + 23 6PY 0.75259 0.37629 0.37629 0.00000 + 24 6PZ 0.80422 0.40211 0.40211 0.00000 + 25 7PX 0.69352 0.34676 0.34676 0.00000 + 26 7PY 0.69352 0.34676 0.34676 0.00000 + 27 7PZ 0.33492 0.16746 0.16746 0.00000 + 28 8D 0 0.03815 0.01907 0.01907 0.00000 + 29 8D+1 0.02113 0.01057 0.01057 0.00000 + 30 8D-1 0.02113 0.01057 0.01057 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.415647 0.642959 + 2 S 0.642959 15.298435 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.000000 0.000000 + 2 S 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.058606 0.000000 + 2 S 0.058606 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.058606 0.000000 + 2 S 0.058606 0.000000 + Electronic spatial extent (au): = 79.5858 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.4267 Tot= 1.4267 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.4180 YY= -18.4180 ZZ= -20.4420 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6746 YY= 0.6746 ZZ= -1.3493 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 12.2871 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.4266 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.4266 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -22.3447 YYYY= -22.3447 ZZZZ= -94.8322 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.4482 XXZZ= -17.0503 YYZZ= -17.0503 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.296771483090D+01 E-N=-1.100698555433D+03 KE= 4.353061060875D+02 + Symmetry A1 KE= 3.589139714175D+02 + Symmetry A2 KE= 6.287652129382D-51 + Symmetry B1 KE= 3.819606733502D+01 + Symmetry B2 KE= 3.819606733502D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.998040 121.176798 + 2 O -11.359782 16.045808 + 3 O -9.006391 18.707245 + 4 O -6.687225 17.581915 + 5 O -6.684992 17.589032 + 6 O -6.684992 17.589032 + 7 O -1.101468 2.182543 + 8 O -0.690254 2.135839 + 9 O -0.467958 1.626837 + 10 O -0.459953 1.509002 + 11 O -0.459953 1.509002 + 12 V 0.069021 1.241045 + 13 V 0.069021 1.241045 + 14 V 0.273878 1.262506 + 15 V 0.543097 1.544479 + 16 V 0.626429 2.190744 + 17 V 0.626429 2.190744 + 18 V 0.659811 2.493194 + 19 V 0.736465 2.871034 + 20 V 0.754403 2.458650 + 21 V 0.754403 2.458650 + 22 V 0.775833 1.648664 + 23 V 0.775833 1.648664 + 24 V 0.856274 2.044360 + 25 V 0.856274 2.044360 + 26 V 1.069392 2.519548 + 27 V 1.403748 3.023976 + 28 V 1.414359 1.981877 + 29 V 1.414359 1.981877 + 30 V 1.730487 2.469990 + 31 V 1.730487 2.469990 + 32 V 2.120011 3.882253 + Total kinetic energy from orbitals= 4.353061060875D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1S1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Vers + ion=ES64L-G09RevD.01\State=1-SG\HF=-435.3295162\MP2=-435.5732382\MP3=- + 435.5835934\PUHF=-435.3295162\PMP2-0=-435.5732382\MP4SDQ=-435.5919652\ + CCSD=-435.5902928\CCSD(T)=-435.604642\RMSD=2.348e-09\PG=C*V [C*(C1S1)] + \\@ + + + MICRO CREDO - NEVER TRUST A COMPUTER BIGGER + BIGGER THAN YOU CAN LIFT. + Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:53:17 2019. diff --git a/Ref/Molecules/g09/Cl2.inp b/Ref/Molecules/g09/Cl2.inp deleted file mode 100644 index 084a730..0000000 --- a/Ref/Molecules/g09/Cl2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Cl -Cl,1,R - -R=2.01648224 diff --git a/Ref/Molecules/g09/Cl2.out b/Ref/Molecules/g09/Cl2.out new file mode 100644 index 0000000..6a12108 --- /dev/null +++ b/Ref/Molecules/g09/Cl2.out @@ -0,0 +1,1606 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl2.inp + Output=Cl2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39890.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39891. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:53:17 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + Cl 1 R + Variables: + R 2.01648 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 35 + AtmWgt= 34.9688527 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 -8.1650000 + NMagM= 0.8218740 0.8218740 + AtZNuc= 17.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.016482 + --------------------------------------------------------------------- + Stoichiometry Cl2 + Framework group D*H[C*(Cl.Cl)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 1.008241 + 2 17 0 0.000000 0.000000 -1.008241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 + Leave Link 202 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 75.8410911085 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 5.37D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -918.058529251770 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1111012. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -918.937474776071 + DIIS: error= 6.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -918.937474776071 IErMin= 1 ErrMin= 6.85D-02 + ErrMax= 6.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-02 BMatP= 8.29D-02 + IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.472 Goal= None Shift= 0.000 + GapD= 0.472 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.71D-03 MaxDP=2.33D-02 OVMax= 1.10D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -918.959729201021 Delta-E= -0.022254424951 Rises=F Damp=F + DIIS: error= 5.97D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -918.959729201021 IErMin= 2 ErrMin= 5.97D-03 + ErrMax= 5.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 8.29D-02 + IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02 + Coeff-Com: 0.284D-01 0.972D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.267D-01 0.973D+00 + Gap= 0.478 Goal= None Shift= 0.000 + RMSDP=1.03D-03 MaxDP=7.44D-03 DE=-2.23D-02 OVMax= 1.28D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -918.960823268707 Delta-E= -0.001094067686 Rises=F Damp=F + DIIS: error= 2.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -918.960823268707 IErMin= 3 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.05D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: -0.100D-01 0.193D+00 0.817D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.978D-02 0.188D+00 0.822D+00 + Gap= 0.478 Goal= None Shift= 0.000 + RMSDP=2.37D-04 MaxDP=1.98D-03 DE=-1.09D-03 OVMax= 1.06D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -918.960941033184 Delta-E= -0.000117764477 Rises=F Damp=F + DIIS: error= 3.71D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -918.960941033184 IErMin= 4 ErrMin= 3.71D-04 + ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 + Coeff-Com: 0.158D-02-0.801D-01-0.194D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.158D-02-0.798D-01-0.194D+00 0.127D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=5.67D-05 MaxDP=3.74D-04 DE=-1.18D-04 OVMax= 9.12D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -918.960946024013 Delta-E= -0.000004990829 Rises=F Damp=F + DIIS: error= 3.06D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -918.960946024013 IErMin= 5 ErrMin= 3.06D-05 + ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01 + Coeff: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=5.15D-06 MaxDP=3.16D-05 DE=-4.99D-06 OVMax= 5.50D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -918.960946059657 Delta-E= -0.000000035644 Rises=F Damp=F + DIIS: error= 5.54D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -918.960946059657 IErMin= 6 ErrMin= 5.54D-06 + ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 1.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01 + Coeff: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=1.32D-05 DE=-3.56D-08 OVMax= 6.74D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -918.960946060623 Delta-E= -0.000000000966 Rises=F Damp=F + DIIS: error= 6.16D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -918.960946060623 IErMin= 7 ErrMin= 6.16D-07 + ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 5.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01 + Coeff: 0.111D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.57D-06 DE=-9.66D-10 OVMax= 9.17D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -918.960946060641 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 4.65D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -918.960946060641 IErMin= 8 ErrMin= 4.65D-08 + ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-14 BMatP= 8.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02 + Coeff-Com: -0.185D+00 0.117D+01 + Coeff: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02 + Coeff: -0.185D+00 0.117D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.30D-08 MaxDP=8.33D-08 DE=-1.71D-11 OVMax= 5.46D-08 + + Cycle 9 Pass 1 IDiag 1: + E= -918.960946060641 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.91D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -918.960946060641 IErMin= 9 ErrMin= 3.91D-09 + ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 5.85D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02 + Coeff-Com: 0.253D-01-0.203D+00 0.118D+01 + Coeff: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02 + Coeff: 0.253D-01-0.203D+00 0.118D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=1.20D-08 DE=-4.55D-13 OVMax= 6.59D-09 + + SCF Done: E(ROHF) = -918.960946061 A.U. after 9 cycles + NFock= 9 Conv=0.11D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.190747799908D+02 PE=-2.339903072157D+03 EE= 4.260262549967D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.15D-04 + Largest core mixing into a valence orbital is 2.15D-04 + Largest valence mixing into a core orbital is 3.15D-04 + Largest core mixing into a valence orbital is 2.15D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.1879726776D-16 + Leave Link 801 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33344091 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 77714 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1533165 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33344091 + LASXX= 6117 LTotXX= 6117 LenRXX= 10204 + LTotAB= 4087 MaxLAS= 77714 LenRXY= 0 + NonZer= 16321 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1529710 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1346980953D-01 E2= -0.3548868901D-01 + alpha-beta T2 = 0.7709378789D-01 E2= -0.1999699650D+00 + beta-beta T2 = 0.1346980953D-01 E2= -0.3548868901D-01 + ANorm= 0.1050729940D+01 + E2 = -0.2709473430D+00 EUMP2 = -0.91923189340364D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.91896094606D+03 E(PMP2)= -0.91923189340D+03 + Leave Link 804 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.30502801D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7250537D-02 conv= 1.00D-05. + RLE energy= -0.2650789093 + E3= -0.24504449D-01 EROMP3= -0.91925639785D+03 + E4(SDQ)= -0.10915661D-02 ROMP4(SDQ)= -0.91925748942D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26494899 E(Corr)= -919.22589505 + NORM(A)= 0.10482630D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6910416D-01 conv= 1.00D-05. + RLE energy= -0.2720060915 + DE(Corr)= -0.28910077 E(CORR)= -919.25004683 Delta=-2.42D-02 + NORM(A)= 0.10508625D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8911490D-01 conv= 1.00D-05. + RLE energy= -0.2794572304 + DE(Corr)= -0.29066405 E(CORR)= -919.25161011 Delta=-1.56D-03 + NORM(A)= 0.10542132D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0510099D-01 conv= 1.00D-05. + RLE energy= -0.2946625283 + DE(Corr)= -0.29240114 E(CORR)= -919.25334720 Delta=-1.74D-03 + NORM(A)= 0.10620719D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2704308D-02 conv= 1.00D-05. + RLE energy= -0.2961926867 + DE(Corr)= -0.29611002 E(CORR)= -919.25705608 Delta=-3.71D-03 + NORM(A)= 0.10630135D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.1648064D-03 conv= 1.00D-05. + RLE energy= -0.2965580384 + DE(Corr)= -0.29646991 E(CORR)= -919.25741597 Delta=-3.60D-04 + NORM(A)= 0.10632494D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.1479118D-04 conv= 1.00D-05. + RLE energy= -0.2965607117 + DE(Corr)= -0.29655944 E(CORR)= -919.25750550 Delta=-8.95D-05 + NORM(A)= 0.10632562D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2786652D-04 conv= 1.00D-05. + RLE energy= -0.2965605256 + DE(Corr)= -0.29656079 E(CORR)= -919.25750685 Delta=-1.35D-06 + NORM(A)= 0.10632552D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9179185D-05 conv= 1.00D-05. + RLE energy= -0.2965602916 + DE(Corr)= -0.29656023 E(CORR)= -919.25750629 Delta= 5.66D-07 + NORM(A)= 0.10632550D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6622364D-05 conv= 1.00D-05. + RLE energy= -0.2965604102 + DE(Corr)= -0.29656036 E(CORR)= -919.25750642 Delta=-1.35D-07 + NORM(A)= 0.10632550D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.7871744D-06 conv= 1.00D-05. + RLE energy= -0.2965603540 + DE(Corr)= -0.29656035 E(CORR)= -919.25750641 Delta= 1.10D-08 + NORM(A)= 0.10632550D+01 + CI/CC converged in 11 iterations to DelEn= 1.10D-08 Conv= 1.00D-07 ErrA1= 6.79D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 13 13 18 18 -0.110911D+00 + Largest amplitude= 1.11D-01 + Time for triples= 5.44 seconds. + T4(CCSD)= -0.65035530D-02 + T5(CCSD)= 0.10385113D-03 + CCSD(T)= -0.91926390611D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:53:43 2019, MaxMem= 33554432 cpu: 11.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757 + Alpha occ. eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215 + Alpha occ. eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610 + Alpha occ. eigenvalues -- -0.44772 -0.44772 + Alpha virt. eigenvalues -- 0.03141 0.62194 0.67900 0.70381 0.70381 + Alpha virt. eigenvalues -- 0.75869 0.75869 0.76329 0.78612 0.78612 + Alpha virt. eigenvalues -- 0.91563 0.91563 0.96425 0.97241 0.97241 + Alpha virt. eigenvalues -- 1.05859 1.16210 1.16210 1.62344 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757 + 1 1 Cl 1S 0.70812 0.70812 -0.19748 -0.19744 -0.00127 + 2 2S -0.00354 -0.00351 0.73284 0.73325 0.00467 + 3 3S 0.00053 0.00062 0.02436 0.02549 -0.00066 + 4 4S -0.00027 -0.00049 -0.00626 -0.01001 0.00023 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00004 -0.00004 -0.00417 -0.00415 0.70626 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.00084 -0.00072 0.00228 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00014 0.00027 0.00261 0.00034 + 14 8D 0 0.00000 -0.00002 -0.00009 -0.00011 -0.00043 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.70812 -0.70812 -0.19748 0.19744 -0.00127 + 20 2S -0.00354 0.00351 0.73284 -0.73325 0.00467 + 21 3S 0.00053 -0.00062 0.02436 -0.02549 -0.00066 + 22 4S -0.00027 0.00049 -0.00626 0.01001 0.00023 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00004 -0.00004 0.00417 -0.00415 -0.70626 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00084 -0.00072 -0.00228 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00014 -0.00027 0.00261 -0.00034 + 32 8D 0 0.00000 0.00002 -0.00009 0.00011 -0.00043 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O + Eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215 + 1 1 Cl 1S -0.00124 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00454 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00057 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00019 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.70697 0.70700 0.00000 + 6 5PY 0.00000 0.70697 0.00000 0.00000 0.70700 + 7 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00013 0.00001 0.00000 + 9 6PY 0.00000 0.00013 0.00000 0.00000 0.00001 + 10 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00091 0.00126 0.00000 + 12 7PY 0.00000 0.00091 0.00000 0.00000 0.00126 + 13 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00021 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.00021 -0.00026 0.00000 + 16 8D-1 0.00000 -0.00021 0.00000 0.00000 -0.00026 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00124 0.00000 0.00000 0.00000 0.00000 + 20 2S -0.00454 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00057 0.00000 0.00000 0.00000 0.00000 + 22 4S -0.00019 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.70697 -0.70700 0.00000 + 24 5PY 0.00000 0.70697 0.00000 0.00000 -0.70700 + 25 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00013 -0.00001 0.00000 + 27 6PY 0.00000 0.00013 0.00000 0.00000 -0.00001 + 28 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00091 -0.00126 0.00000 + 30 7PY 0.00000 0.00091 0.00000 0.00000 -0.00126 + 31 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00021 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00021 -0.00026 0.00000 + 34 8D-1 0.00000 0.00021 0.00000 0.00000 -0.00026 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610 + 1 1 Cl 1S 0.05642 0.06067 0.01570 0.00000 0.00000 + 2 2S -0.20242 -0.21865 -0.05751 0.00000 0.00000 + 3 3S 0.33965 0.37134 0.09925 0.00000 0.00000 + 4 4S 0.33830 0.42861 0.17404 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510 + 6 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000 + 7 5PZ 0.04235 -0.03129 -0.18723 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.45061 + 9 6PY 0.00000 0.00000 0.00000 0.45061 0.00000 + 10 6PZ -0.09274 0.07060 0.44803 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.30723 + 12 7PY 0.00000 0.00000 0.00000 0.30723 0.00000 + 13 7PZ -0.02984 0.02341 0.26115 0.00000 0.00000 + 14 8D 0 0.03226 -0.01096 -0.06885 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.03251 + 16 8D-1 0.00000 0.00000 0.00000 -0.03251 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.05642 -0.06067 0.01570 0.00000 0.00000 + 20 2S -0.20242 0.21865 -0.05751 0.00000 0.00000 + 21 3S 0.33965 -0.37134 0.09925 0.00000 0.00000 + 22 4S 0.33830 -0.42861 0.17404 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510 + 24 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000 + 25 5PZ -0.04235 -0.03129 0.18723 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.45061 + 27 6PY 0.00000 0.00000 0.00000 0.45061 0.00000 + 28 6PZ 0.09274 0.07060 -0.44803 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.30723 + 30 7PY 0.00000 0.00000 0.00000 0.30723 0.00000 + 31 7PZ 0.02984 0.02341 -0.26115 0.00000 0.00000 + 32 8D 0 0.03226 0.01096 -0.06885 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.03251 + 34 8D-1 0.00000 0.00000 0.00000 0.03251 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V + Eigenvalues -- -0.44772 -0.44772 0.03141 0.62194 0.67900 + 1 1 Cl 1S 0.00000 0.00000 -0.01878 0.00280 -0.01984 + 2 2S 0.00000 0.00000 0.08245 0.02454 0.02039 + 3 3S 0.00000 0.00000 -0.10301 0.07627 -0.22213 + 4 4S 0.00000 0.00000 -0.41101 0.02403 -0.26902 + 5 5PX -0.19878 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.19878 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.18465 0.10513 0.21367 + 8 6PX 0.49196 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.49196 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.44226 -0.50077 -0.82474 + 11 7PX 0.38507 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.38507 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.70908 0.59213 1.21298 + 14 8D 0 0.00000 0.00000 0.05332 0.47546 -0.07032 + 15 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.01271 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.01878 0.00280 0.01984 + 20 2S 0.00000 0.00000 -0.08245 0.02454 -0.02039 + 21 3S 0.00000 0.00000 0.10301 0.07627 0.22213 + 22 4S 0.00000 0.00000 0.41101 0.02403 0.26902 + 23 5PX 0.19878 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.19878 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.18465 -0.10513 0.21367 + 26 6PX -0.49196 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 -0.49196 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.44226 0.50077 -0.82474 + 29 7PX -0.38507 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -0.38507 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.70908 -0.59213 1.21298 + 32 8D 0 0.00000 0.00000 -0.05332 0.47546 0.07032 + 33 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.01271 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V + Eigenvalues -- 0.70381 0.70381 0.75869 0.75869 0.76329 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07817 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14300 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.18985 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.20182 + 5 5PX 0.00000 -0.20733 0.00000 0.20133 0.00000 + 6 5PY -0.20733 0.00000 0.20133 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.06721 + 8 6PX 0.00000 0.80737 0.00000 -0.82396 0.00000 + 9 6PY 0.80737 0.00000 -0.82396 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.26555 + 11 7PX 0.00000 -0.67382 0.00000 0.97755 0.00000 + 12 7PY -0.67382 0.00000 0.97755 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30074 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14893 + 15 8D+1 0.00000 0.21149 0.00000 0.15881 0.00000 + 16 8D-1 0.21149 0.00000 0.15881 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07817 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.14300 + 21 3S 0.00000 0.00000 0.00000 0.00000 -1.18985 + 22 4S 0.00000 0.00000 0.00000 0.00000 1.20182 + 23 5PX 0.00000 -0.20733 0.00000 -0.20133 0.00000 + 24 5PY -0.20733 0.00000 -0.20133 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06721 + 26 6PX 0.00000 0.80737 0.00000 0.82396 0.00000 + 27 6PY 0.80737 0.00000 0.82396 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.26555 + 29 7PX 0.00000 -0.67382 0.00000 -0.97755 0.00000 + 30 7PY -0.67382 0.00000 -0.97755 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.30074 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14893 + 33 8D+1 0.00000 -0.21149 0.00000 0.15881 0.00000 + 34 8D-1 -0.21149 0.00000 0.15881 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V + Eigenvalues -- 0.78612 0.78612 0.91563 0.91563 0.96425 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07524 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.21711 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.25910 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.78854 + 5 5PX 0.00000 0.06192 0.00000 0.00000 0.00000 + 6 5PY 0.06192 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06284 + 8 6PX 0.00000 -0.27196 0.00000 0.00000 0.00000 + 9 6PY -0.27196 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.25250 + 11 7PX 0.00000 0.31805 0.00000 0.00000 0.00000 + 12 7PY 0.31805 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.73317 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.32452 + 15 8D+1 0.00000 0.64355 0.00000 0.00000 0.00000 + 16 8D-1 0.64355 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.70261 0.00000 + 18 8D-2 0.00000 0.00000 0.70261 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.07524 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.21711 + 21 3S 0.00000 0.00000 0.00000 0.00000 1.25910 + 22 4S 0.00000 0.00000 0.00000 0.00000 -1.78854 + 23 5PX 0.00000 0.06192 0.00000 0.00000 0.00000 + 24 5PY 0.06192 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06284 + 26 6PX 0.00000 -0.27196 0.00000 0.00000 0.00000 + 27 6PY -0.27196 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.25250 + 29 7PX 0.00000 0.31805 0.00000 0.00000 0.00000 + 30 7PY 0.31805 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.73317 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.32452 + 33 8D+1 0.00000 -0.64355 0.00000 0.00000 0.00000 + 34 8D-1 -0.64355 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.70261 0.00000 + 36 8D-2 0.00000 0.00000 0.70261 0.00000 0.00000 + 31 32 33 34 35 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.97241 0.97241 1.05859 1.16210 1.16210 + 1 1 Cl 1S 0.00000 0.00000 -0.03614 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.04956 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.52994 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.31083 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.04898 + 6 5PY 0.00000 0.00000 0.00000 -0.04898 0.00000 + 7 5PZ 0.00000 0.00000 -0.17719 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.23623 + 9 6PY 0.00000 0.00000 0.00000 0.23623 0.00000 + 10 6PZ 0.00000 0.00000 0.73758 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39975 + 12 7PY 0.00000 0.00000 0.00000 -0.39975 0.00000 + 13 7PZ 0.00000 0.00000 -0.57437 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.42198 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.73832 + 16 8D-1 0.00000 0.00000 0.00000 0.73832 0.00000 + 17 8D+2 0.00000 0.71169 0.00000 0.00000 0.00000 + 18 8D-2 0.71169 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 -0.03614 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.04956 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.52994 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.31083 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.04898 + 24 5PY 0.00000 0.00000 0.00000 0.04898 0.00000 + 25 5PZ 0.00000 0.00000 0.17719 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.23623 + 27 6PY 0.00000 0.00000 0.00000 -0.23623 0.00000 + 28 6PZ 0.00000 0.00000 -0.73758 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.39975 + 30 7PY 0.00000 0.00000 0.00000 0.39975 0.00000 + 31 7PZ 0.00000 0.00000 0.57437 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.42198 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.73832 + 34 8D-1 0.00000 0.00000 0.00000 0.73832 0.00000 + 35 8D+2 0.00000 -0.71169 0.00000 0.00000 0.00000 + 36 8D-2 -0.71169 0.00000 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 1.62344 + 1 1 Cl 1S -0.05221 + 2 2S -0.29004 + 3 3S -1.08457 + 4 4S 2.06078 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.02438 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ 0.02329 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -1.16256 + 14 8D 0 0.84987 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 Cl 1S 0.05221 + 20 2S 0.29004 + 21 3S 1.08457 + 22 4S -2.06078 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.02438 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ 0.02329 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.16256 + 32 8D 0 -0.84987 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08796 + 2 2S -0.32009 1.16687 + 3 3S 0.03422 -0.11912 0.26435 + 4 4S 0.05050 -0.18413 0.29093 0.32858 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07344 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00264 0.00944 -0.01690 -0.03131 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18110 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00639 -0.02356 0.03915 0.07687 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13188 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00337 -0.01198 0.02455 0.04536 0.00000 + 14 8D 0 0.00010 -0.00032 0.00005 -0.00577 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00315 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S -0.00024 0.00097 -0.00164 -0.00477 0.00000 + 20 2S 0.00097 -0.00413 0.00589 0.01799 0.00000 + 21 3S -0.00164 0.00589 -0.01273 -0.02688 0.00000 + 22 4S -0.00477 0.01799 -0.02688 -0.03904 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00530 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00133 0.00457 -0.00736 0.00484 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.01447 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00245 -0.00836 0.01325 -0.01634 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.01943 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00136 0.00557 -0.00703 -0.02534 0.00000 + 32 8D 0 0.00141 -0.00495 0.00819 0.00363 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00858 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07344 + 7 5PZ 0.00000 1.03566 + 8 6PX 0.00000 0.00000 0.44508 + 9 6PY -0.18110 0.00000 0.00000 0.44508 + 10 6PZ 0.00000 -0.08698 0.00000 0.00000 0.21432 + 11 7PX 0.00000 0.00000 0.32788 0.00000 0.00000 + 12 7PY -0.13188 0.00000 0.00000 0.32788 0.00000 + 13 7PZ 0.00000 -0.05043 0.00000 0.00000 0.12142 + 14 8D 0 0.00000 0.01415 0.00000 0.00000 -0.03461 + 15 8D+1 0.00000 0.00000 -0.00840 0.00000 0.00000 + 16 8D-1 0.00315 0.00000 0.00000 -0.00840 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00133 0.00000 0.00000 -0.00245 + 20 2S 0.00000 -0.00457 0.00000 0.00000 0.00836 + 21 3S 0.00000 0.00736 0.00000 0.00000 -0.01325 + 22 4S 0.00000 -0.00484 0.00000 0.00000 0.01634 + 23 5PX 0.00000 0.00000 0.01447 0.00000 0.00000 + 24 5PY -0.00530 0.00000 0.00000 0.01447 0.00000 + 25 5PZ 0.00000 -0.03567 0.00000 0.00000 0.08542 + 26 6PX 0.00000 0.00000 -0.03898 0.00000 0.00000 + 27 6PY 0.01447 0.00000 0.00000 -0.03898 0.00000 + 28 6PZ 0.00000 0.08542 0.00000 0.00000 -0.20435 + 29 7PX 0.00000 0.00000 -0.05100 0.00000 0.00000 + 30 7PY 0.01943 0.00000 0.00000 -0.05100 0.00000 + 31 7PZ 0.00000 0.04942 0.00000 0.00000 -0.11812 + 32 8D 0 0.00000 0.01376 0.00000 0.00000 -0.03306 + 33 8D+1 0.00000 0.00000 0.02090 0.00000 0.00000 + 34 8D-1 -0.00858 0.00000 0.00000 0.02090 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.24267 + 12 7PY 0.00000 0.24267 + 13 7PZ 0.00000 0.00000 0.06964 + 14 8D 0 0.00000 0.00000 -0.01920 0.00590 + 15 8D+1 -0.00510 0.00000 0.00000 0.00000 0.00122 + 16 8D-1 0.00000 -0.00510 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00136 0.00141 0.00000 + 20 2S 0.00000 0.00000 -0.00557 -0.00495 0.00000 + 21 3S 0.00000 0.00000 0.00703 0.00819 0.00000 + 22 4S 0.00000 0.00000 0.02534 0.00363 0.00000 + 23 5PX 0.01943 0.00000 0.00000 0.00000 0.00858 + 24 5PY 0.00000 0.01943 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04942 -0.01376 0.00000 + 26 6PX -0.05100 0.00000 0.00000 0.00000 -0.02090 + 27 6PY 0.00000 -0.05100 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11812 0.03306 0.00000 + 29 7PX -0.05389 0.00000 0.00000 0.00000 -0.01488 + 30 7PY 0.00000 -0.05389 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.06853 0.01869 0.00000 + 32 8D 0 0.00000 0.00000 -0.01869 0.00566 0.00000 + 33 8D+1 0.01488 0.00000 0.00000 0.00000 -0.00090 + 34 8D-1 0.00000 0.01488 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00122 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 1.08796 + 20 2S 0.00000 0.00000 0.00000 -0.32009 1.16687 + 21 3S 0.00000 0.00000 0.00000 0.03422 -0.11912 + 22 4S 0.00000 0.00000 0.00000 0.05050 -0.18413 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00858 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00264 -0.00944 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02090 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00639 0.02356 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.01488 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00337 0.01198 + 32 8D 0 0.00000 0.00000 0.00000 0.00010 -0.00032 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00090 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26435 + 22 4S 0.29093 0.32858 + 23 5PX 0.00000 0.00000 1.07344 + 24 5PY 0.00000 0.00000 0.00000 1.07344 + 25 5PZ 0.01690 0.03131 0.00000 0.00000 1.03566 + 26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000 + 28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698 + 29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000 + 31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043 + 32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415 + 33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.44508 + 27 6PY 0.00000 0.44508 + 28 6PZ 0.00000 0.00000 0.21432 + 29 7PX 0.32788 0.00000 0.00000 0.24267 + 30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267 + 31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000 + 33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000 + 34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.06964 + 32 8D 0 0.01920 0.00590 + 33 8D+1 0.00000 0.00000 0.00122 + 34 8D-1 0.00000 0.00000 0.00000 0.00122 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08796 + 2 2S -0.32009 1.16687 + 3 3S 0.03422 -0.11912 0.26435 + 4 4S 0.05050 -0.18413 0.29093 0.32858 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07344 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00264 0.00944 -0.01690 -0.03131 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18110 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00639 -0.02356 0.03915 0.07687 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13188 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00337 -0.01198 0.02455 0.04536 0.00000 + 14 8D 0 0.00010 -0.00032 0.00005 -0.00577 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00315 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S -0.00024 0.00097 -0.00164 -0.00477 0.00000 + 20 2S 0.00097 -0.00413 0.00589 0.01799 0.00000 + 21 3S -0.00164 0.00589 -0.01273 -0.02688 0.00000 + 22 4S -0.00477 0.01799 -0.02688 -0.03904 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00530 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00133 0.00457 -0.00736 0.00484 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.01447 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00245 -0.00836 0.01325 -0.01634 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.01943 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00136 0.00557 -0.00703 -0.02534 0.00000 + 32 8D 0 0.00141 -0.00495 0.00819 0.00363 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00858 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07344 + 7 5PZ 0.00000 1.03566 + 8 6PX 0.00000 0.00000 0.44508 + 9 6PY -0.18110 0.00000 0.00000 0.44508 + 10 6PZ 0.00000 -0.08698 0.00000 0.00000 0.21432 + 11 7PX 0.00000 0.00000 0.32788 0.00000 0.00000 + 12 7PY -0.13188 0.00000 0.00000 0.32788 0.00000 + 13 7PZ 0.00000 -0.05043 0.00000 0.00000 0.12142 + 14 8D 0 0.00000 0.01415 0.00000 0.00000 -0.03461 + 15 8D+1 0.00000 0.00000 -0.00840 0.00000 0.00000 + 16 8D-1 0.00315 0.00000 0.00000 -0.00840 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00133 0.00000 0.00000 -0.00245 + 20 2S 0.00000 -0.00457 0.00000 0.00000 0.00836 + 21 3S 0.00000 0.00736 0.00000 0.00000 -0.01325 + 22 4S 0.00000 -0.00484 0.00000 0.00000 0.01634 + 23 5PX 0.00000 0.00000 0.01447 0.00000 0.00000 + 24 5PY -0.00530 0.00000 0.00000 0.01447 0.00000 + 25 5PZ 0.00000 -0.03567 0.00000 0.00000 0.08542 + 26 6PX 0.00000 0.00000 -0.03898 0.00000 0.00000 + 27 6PY 0.01447 0.00000 0.00000 -0.03898 0.00000 + 28 6PZ 0.00000 0.08542 0.00000 0.00000 -0.20435 + 29 7PX 0.00000 0.00000 -0.05100 0.00000 0.00000 + 30 7PY 0.01943 0.00000 0.00000 -0.05100 0.00000 + 31 7PZ 0.00000 0.04942 0.00000 0.00000 -0.11812 + 32 8D 0 0.00000 0.01376 0.00000 0.00000 -0.03306 + 33 8D+1 0.00000 0.00000 0.02090 0.00000 0.00000 + 34 8D-1 -0.00858 0.00000 0.00000 0.02090 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.24267 + 12 7PY 0.00000 0.24267 + 13 7PZ 0.00000 0.00000 0.06964 + 14 8D 0 0.00000 0.00000 -0.01920 0.00590 + 15 8D+1 -0.00510 0.00000 0.00000 0.00000 0.00122 + 16 8D-1 0.00000 -0.00510 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00136 0.00141 0.00000 + 20 2S 0.00000 0.00000 -0.00557 -0.00495 0.00000 + 21 3S 0.00000 0.00000 0.00703 0.00819 0.00000 + 22 4S 0.00000 0.00000 0.02534 0.00363 0.00000 + 23 5PX 0.01943 0.00000 0.00000 0.00000 0.00858 + 24 5PY 0.00000 0.01943 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04942 -0.01376 0.00000 + 26 6PX -0.05100 0.00000 0.00000 0.00000 -0.02090 + 27 6PY 0.00000 -0.05100 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11812 0.03306 0.00000 + 29 7PX -0.05389 0.00000 0.00000 0.00000 -0.01488 + 30 7PY 0.00000 -0.05389 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.06853 0.01869 0.00000 + 32 8D 0 0.00000 0.00000 -0.01869 0.00566 0.00000 + 33 8D+1 0.01488 0.00000 0.00000 0.00000 -0.00090 + 34 8D-1 0.00000 0.01488 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00122 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 1.08796 + 20 2S 0.00000 0.00000 0.00000 -0.32009 1.16687 + 21 3S 0.00000 0.00000 0.00000 0.03422 -0.11912 + 22 4S 0.00000 0.00000 0.00000 0.05050 -0.18413 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00858 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00264 -0.00944 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02090 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00639 0.02356 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.01488 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00337 0.01198 + 32 8D 0 0.00000 0.00000 0.00000 0.00010 -0.00032 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00090 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26435 + 22 4S 0.29093 0.32858 + 23 5PX 0.00000 0.00000 1.07344 + 24 5PY 0.00000 0.00000 0.00000 1.07344 + 25 5PZ 0.01690 0.03131 0.00000 0.00000 1.03566 + 26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000 + 28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698 + 29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000 + 31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043 + 32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415 + 33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.44508 + 27 6PY 0.00000 0.44508 + 28 6PZ 0.00000 0.00000 0.21432 + 29 7PX 0.32788 0.00000 0.00000 0.24267 + 30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267 + 31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000 + 33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000 + 34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.06964 + 32 8D 0 0.01920 0.00590 + 33 8D+1 0.00000 0.00000 0.00122 + 34 8D-1 0.00000 0.00000 0.00000 0.00122 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17592 + 2 2S -0.17685 2.33374 + 3 3S -0.00360 -0.03943 0.52871 + 4 4S 0.00468 -0.11327 0.49085 0.65716 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.14687 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12322 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02362 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 20 2S 0.00000 0.00000 0.00001 0.00078 0.00000 + 21 3S 0.00000 0.00001 -0.00076 -0.00627 0.00000 + 22 4S -0.00003 0.00078 -0.00627 -0.01912 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00002 0.00013 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00005 0.00163 -0.00472 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00038 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00003 0.00095 -0.00450 -0.02337 0.00000 + 32 8D 0 0.00000 -0.00006 0.00142 0.00083 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.14687 + 7 5PZ 0.00000 2.07132 + 8 6PX 0.00000 0.00000 0.89016 + 9 6PY -0.12322 0.00000 0.00000 0.89016 + 10 6PZ 0.00000 -0.05918 0.00000 0.00000 0.42865 + 11 7PX 0.00000 0.00000 0.40617 0.00000 0.00000 + 12 7PY -0.02362 0.00000 0.00000 0.40617 0.00000 + 13 7PZ 0.00000 -0.00903 0.00000 0.00000 0.15041 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 + 21 3S 0.00000 -0.00002 0.00000 0.00000 0.00163 + 22 4S 0.00000 0.00013 0.00000 0.00000 -0.00472 + 23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 + 26 6PX 0.00000 0.00000 -0.00130 0.00000 0.00000 + 27 6PY 0.00001 0.00000 0.00000 -0.00130 0.00000 + 28 6PZ 0.00000 -0.00084 0.00000 0.00000 0.04683 + 29 7PX 0.00000 0.00000 -0.01020 0.00000 0.00000 + 30 7PY 0.00038 0.00000 0.00000 -0.01020 0.00000 + 31 7PZ 0.00000 -0.00331 0.00000 0.00000 0.06239 + 32 8D 0 0.00000 -0.00025 0.00000 0.00000 0.00991 + 33 8D+1 0.00000 0.00000 0.00172 0.00000 0.00000 + 34 8D-1 -0.00002 0.00000 0.00000 0.00172 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.48535 + 12 7PY 0.00000 0.48535 + 13 7PZ 0.00000 0.00000 0.13929 + 14 8D 0 0.00000 0.00000 0.00000 0.01180 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00244 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00095 -0.00006 0.00000 + 21 3S 0.00000 0.00000 -0.00450 0.00142 0.00000 + 22 4S 0.00000 0.00000 -0.02337 0.00083 0.00000 + 23 5PX 0.00038 0.00000 0.00000 0.00000 -0.00002 + 24 5PY 0.00000 0.00038 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00331 -0.00025 0.00000 + 26 6PX -0.01020 0.00000 0.00000 0.00000 0.00172 + 27 6PY 0.00000 -0.01020 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06239 0.00991 0.00000 + 29 7PX -0.03324 0.00000 0.00000 0.00000 0.00355 + 30 7PY 0.00000 -0.03324 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.05718 0.00439 0.00000 + 32 8D 0 0.00000 0.00000 0.00439 0.00213 0.00000 + 33 8D+1 0.00355 0.00000 0.00000 0.00000 0.00018 + 34 8D-1 0.00000 0.00355 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00244 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 2.17592 + 20 2S 0.00000 0.00000 0.00000 -0.17685 2.33374 + 21 3S 0.00000 0.00000 0.00000 -0.00360 -0.03943 + 22 4S 0.00000 0.00000 0.00000 0.00468 -0.11327 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00172 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00355 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00018 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.52871 + 22 4S 0.49085 0.65716 + 23 5PX 0.00000 0.00000 2.14687 + 24 5PY 0.00000 0.00000 0.00000 2.14687 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.07132 + 26 6PX 0.00000 0.00000 -0.12322 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.12322 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05918 + 29 7PX 0.00000 0.00000 -0.02362 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.02362 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00903 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.89016 + 27 6PY 0.00000 0.89016 + 28 6PZ 0.00000 0.00000 0.42865 + 29 7PX 0.40617 0.00000 0.00000 0.48535 + 30 7PY 0.00000 0.40617 0.00000 0.00000 0.48535 + 31 7PZ 0.00000 0.00000 0.15041 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.13929 + 32 8D 0 0.00000 0.01180 + 33 8D+1 0.00000 0.00000 0.00244 + 34 8D-1 0.00000 0.00000 0.00000 0.00244 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00583 1.00292 1.00292 0.00000 + 3 3S 0.96804 0.48402 0.48402 0.00000 + 4 4S 0.98765 0.49383 0.49383 0.00000 + 5 5PX 2.00040 1.00020 1.00020 0.00000 + 6 5PY 2.00040 1.00020 1.00020 0.00000 + 7 5PZ 1.99882 0.99941 0.99941 0.00000 + 8 6PX 1.16335 0.58168 0.58168 0.00000 + 9 6PY 1.16335 0.58168 0.58168 0.00000 + 10 6PZ 0.63503 0.31751 0.31751 0.00000 + 11 7PX 0.82839 0.41419 0.41419 0.00000 + 12 7PY 0.82839 0.41419 0.41419 0.00000 + 13 7PZ 0.37436 0.18718 0.18718 0.00000 + 14 8D 0 0.03017 0.01509 0.01509 0.00000 + 15 8D+1 0.00786 0.00393 0.00393 0.00000 + 16 8D-1 0.00786 0.00393 0.00393 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 20 2S 2.00583 1.00292 1.00292 0.00000 + 21 3S 0.96804 0.48402 0.48402 0.00000 + 22 4S 0.98765 0.49383 0.49383 0.00000 + 23 5PX 2.00040 1.00020 1.00020 0.00000 + 24 5PY 2.00040 1.00020 1.00020 0.00000 + 25 5PZ 1.99882 0.99941 0.99941 0.00000 + 26 6PX 1.16335 0.58168 0.58168 0.00000 + 27 6PY 1.16335 0.58168 0.58168 0.00000 + 28 6PZ 0.63503 0.31751 0.31751 0.00000 + 29 7PX 0.82839 0.41419 0.41419 0.00000 + 30 7PY 0.82839 0.41419 0.41419 0.00000 + 31 7PZ 0.37436 0.18718 0.18718 0.00000 + 32 8D 0 0.03017 0.01509 0.01509 0.00000 + 33 8D+1 0.00786 0.00393 0.00393 0.00000 + 34 8D-1 0.00786 0.00393 0.00393 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.922715 0.077285 + 2 Cl 0.077285 16.922715 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 177.9257 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.5401 YY= -25.5401 ZZ= -22.2243 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.1053 YY= -1.1053 ZZ= 2.2105 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -27.5738 YYYY= -27.5738 ZZZZ= -151.8150 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.1913 XXZZ= -34.8585 YYZZ= -34.8585 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.584109110850D+01 E-N=-2.339903072263D+03 KE= 9.190747799908D+02 + Symmetry AG KE= 3.695468650429D+02 + Symmetry B1G KE= 3.889564503872D-35 + Symmetry B2G KE= 4.633552894602D+01 + Symmetry B3G KE= 4.633552894602D+01 + Symmetry AU KE= 8.016593626367D-35 + Symmetry B1U KE= 3.656842357618D+02 + Symmetry B2U KE= 4.558631064705D+01 + Symmetry B3U KE= 4.558631064705D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -104.895228 137.133433 + 2 (SGU)--O -104.895226 137.134079 + 3 (SGG)--O -10.619479 21.793525 + 4 (SGU)--O -10.619375 21.791399 + 5 (SGG)--O -8.087567 20.615406 + 6 (SGU)--O -8.087361 20.623506 + 7 (PIU)--O -8.082156 20.652826 + 8 (PIU)--O -8.082156 20.652826 + 9 (PIG)--O -8.082148 20.654553 + 10 (PIG)--O -8.082148 20.654553 + 11 (SGG)--O -1.215576 2.809090 + 12 (SGU)--O -1.020113 3.293135 + 13 (SGG)--O -0.591726 2.421979 + 14 (PIU)--O -0.566098 2.140329 + 15 (PIU)--O -0.566098 2.140329 + 16 (PIG)--O -0.447719 2.513211 + 17 (PIG)--O -0.447719 2.513211 + 18 (SGU)--V 0.031405 2.662832 + 19 (SGG)--V 0.621936 1.871629 + 20 (SGU)--V 0.679000 3.407074 + 21 (PIU)--V 0.703808 3.172979 + 22 (PIU)--V 0.703808 3.172979 + 23 (PIG)--V 0.758687 3.026127 + 24 (PIG)--V 0.758687 3.026127 + 25 (SGG)--V 0.763289 3.552473 + 26 (PIU)--V 0.786123 2.005035 + 27 (PIU)--V 0.786123 2.005035 + 28 (DLTG)--V 0.915625 2.066898 + 29 (DLTG)--V 0.915625 2.066898 + 30 (SGU)--V 0.964252 3.445144 + 31 (DLTU)--V 0.972406 2.133962 + 32 (DLTU)--V 0.972406 2.133962 + 33 (SGG)--V 1.058591 3.756223 + 34 (PIG)--V 1.162102 2.419200 + 35 (PIG)--V 1.162102 2.419200 + 36 (SGU)--V 1.623438 3.175315 + Total kinetic energy from orbitals= 9.190747799908D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl2\LOOS\25-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.01648224\\Ver + sion=ES64L-G09RevD.01\State=1-SGG\HF=-918.9609461\MP2=-919.2318934\MP3 + =-919.2563979\PUHF=-918.9609461\PMP2-0=-919.2318934\MP4SDQ=-919.257489 + 4\CCSD=-919.2575064\CCSD(T)=-919.2639061\RMSD=1.057e-09\PG=D*H [C*(Cl1 + .Cl1)]\\@ + + + ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, + BUT QUEERER THAN WE CAN SUPPOSE ... + + -- J. B. S. HALDANE + Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:53:44 2019. diff --git a/Ref/Molecules/g09/ClF.inp b/Ref/Molecules/g09/ClF.inp deleted file mode 100644 index 744112a..0000000 --- a/Ref/Molecules/g09/ClF.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -F -Cl,1,R1 - -R1=1.64275079 diff --git a/Ref/Molecules/g09/ClF.out b/Ref/Molecules/g09/ClF.out new file mode 100644 index 0000000..0a8d3c6 --- /dev/null +++ b/Ref/Molecules/g09/ClF.out @@ -0,0 +1,1437 @@ + Entering Gaussian System, Link 0=g09 + Input=ClF.inp + Output=ClF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39892.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39893. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:53:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + Cl 1 R1 + Variables: + R1 1.64275 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 35 + AtmWgt= 18.9984033 34.9688527 + NucSpn= 1 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 + NMagM= 2.6288670 0.8218740 + AtZNuc= 9.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.642751 + --------------------------------------------------------------------- + Stoichiometry ClF + Framework group C*V[C*(FCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 -1.074106 + 2 17 0 0.000000 0.000000 0.568645 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 + Leave Link 202 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.029766717715 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.029766717715 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.029766717715 + 0.1640000000D+01 0.1000000000D+01 + Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.074582379967 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.074582379967 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.074582379967 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.074582379967 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.074582379967 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.074582379967 + 0.6000000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 49.2856940974 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 1.20D-01 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -558.367901784030 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1013436. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -558.816369015894 + DIIS: error= 5.40D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -558.816369015894 IErMin= 1 ErrMin= 5.40D-02 + ErrMax= 5.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-02 BMatP= 8.27D-02 + IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.568 Goal= None Shift= 0.000 + GapD= 0.568 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.99D-03 MaxDP=5.93D-02 OVMax= 5.93D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -558.839206086265 Delta-E= -0.022837070371 Rises=F Damp=F + DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -558.839206086265 IErMin= 2 ErrMin= 1.43D-02 + ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-03 BMatP= 8.27D-02 + IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 + Coeff-Com: 0.140D+00 0.860D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.120D+00 0.880D+00 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=2.36D-03 MaxDP=2.12D-02 DE=-2.28D-02 OVMax= 3.02D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -558.842945392986 Delta-E= -0.003739306720 Rises=F Damp=F + DIIS: error= 6.79D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -558.842945392986 IErMin= 3 ErrMin= 6.79D-03 + ErrMax= 6.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 7.35D-03 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.79D-02 + Coeff-Com: -0.121D-01 0.309D+00 0.703D+00 + Coeff-En: 0.000D+00 0.289D-01 0.971D+00 + Coeff: -0.113D-01 0.290D+00 0.722D+00 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=7.77D-04 MaxDP=1.09D-02 DE=-3.74D-03 OVMax= 1.31D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -558.844083670297 Delta-E= -0.001138277312 Rises=F Damp=F + DIIS: error= 9.88D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -558.844083670297 IErMin= 4 ErrMin= 9.88D-04 + ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.67D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 + Coeff-Com: -0.515D-02-0.389D-01 0.371D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.510D-02-0.385D-01 0.367D-01 0.101D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=1.28D-03 DE=-1.14D-03 OVMax= 5.55D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -558.844106456934 Delta-E= -0.000022786637 Rises=F Damp=F + DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -558.844106456934 IErMin= 5 ErrMin= 1.75D-04 + ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.81D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 + Coeff-Com: 0.160D-02-0.202D-01-0.388D-01-0.717D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.160D-02-0.201D-01-0.388D-01-0.716D-01 0.113D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=4.42D-05 MaxDP=4.96D-04 DE=-2.28D-05 OVMax= 6.69D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -558.844108557302 Delta-E= -0.000002100368 Rises=F Damp=F + DIIS: error= 6.59D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -558.844108557302 IErMin= 6 ErrMin= 6.59D-05 + ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01 + Coeff: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.92D-05 MaxDP=1.90D-04 DE=-2.10D-06 OVMax= 3.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -558.844108815744 Delta-E= -0.000000258442 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -558.844108815744 IErMin= 7 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00 + Coeff-Com: 0.116D+01 + Coeff: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00 + Coeff: 0.116D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=1.61D-05 DE=-2.58D-07 OVMax= 3.66D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -558.844108818387 Delta-E= -0.000000002644 Rises=F Damp=F + DIIS: error= 7.16D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -558.844108818387 IErMin= 8 ErrMin= 7.16D-07 + ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01 + Coeff-Com: -0.381D-01 0.106D+01 + Coeff: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01 + Coeff: -0.381D-01 0.106D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=2.03D-07 MaxDP=1.32D-06 DE=-2.64D-09 OVMax= 2.40D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -558.844108818431 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -558.844108818431 IErMin= 9 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 3.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02 + Coeff-Com: -0.280D-01-0.431D-01 0.107D+01 + Coeff: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02 + Coeff: -0.280D-01-0.431D-01 0.107D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=3.38D-08 MaxDP=2.96D-07 DE=-4.37D-11 OVMax= 4.35D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -558.844108818431 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.67D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -558.844108818431 IErMin=10 ErrMin= 1.67D-08 + ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 5.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04 + Coeff-Com: 0.431D-02-0.182D-01-0.128D+00 0.114D+01 + Coeff: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04 + Coeff: 0.431D-02-0.182D-01-0.128D+00 0.114D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=4.91D-09 MaxDP=4.62D-08 DE=-2.27D-13 OVMax= 4.74D-08 + + SCF Done: E(ROHF) = -558.844108818 A.U. after 10 cycles + NFock= 10 Conv=0.49D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.588542830135D+02 PE=-1.430857427856D+03 EE= 2.638733419268D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.71D-04 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.71D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2028965367D-15 + Leave Link 801 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33358296 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116298 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33358296 + LASXX= 12179 LTotXX= 12179 LenRXX= 108290 + LTotAB= 8144 MaxLAS= 108290 LenRXY= 8144 + NonZer= 116298 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 837330 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1143082090D-01 E2= -0.4272288065D-01 + alpha-beta T2 = 0.6868643967D-01 E2= -0.2413711211D+00 + beta-beta T2 = 0.1143082090D-01 E2= -0.4272288065D-01 + ANorm= 0.1044771784D+01 + E2 = -0.3268168824D+00 EUMP2 = -0.55917092570082D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55884410882D+03 E(PMP2)= -0.55917092570D+03 + Leave Link 804 at Mon Mar 25 23:53:46 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.16550457D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8003367D-02 conv= 1.00D-05. + RLE energy= -0.3220502240 + E3= -0.11713248D-01 EROMP3= -0.55918263895D+03 + E4(SDQ)= -0.51025607D-02 ROMP4(SDQ)= -0.55918774151D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32197967 E(Corr)= -559.16608849 + NORM(A)= 0.10429499D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8585901D-01 conv= 1.00D-05. + RLE energy= -0.3244369669 + DE(Corr)= -0.33328347 E(CORR)= -559.17739229 Delta=-1.13D-02 + NORM(A)= 0.10438143D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1620162D-01 conv= 1.00D-05. + RLE energy= -0.3308865680 + DE(Corr)= -0.33495473 E(CORR)= -559.17906355 Delta=-1.67D-03 + NORM(A)= 0.10465788D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2600370D-01 conv= 1.00D-05. + RLE energy= -0.3458411982 + DE(Corr)= -0.33727788 E(CORR)= -559.18138670 Delta=-2.32D-03 + NORM(A)= 0.10559560D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3717844D-02 conv= 1.00D-05. + RLE energy= -0.3415800021 + DE(Corr)= -0.34446486 E(CORR)= -559.18857368 Delta=-7.19D-03 + NORM(A)= 0.10530879D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9720782D-02 conv= 1.00D-05. + RLE energy= -0.3431888027 + DE(Corr)= -0.34241219 E(CORR)= -559.18652101 Delta= 2.05D-03 + NORM(A)= 0.10542861D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5420421D-03 conv= 1.00D-05. + RLE energy= -0.3431814730 + DE(Corr)= -0.34318871 E(CORR)= -559.18729753 Delta=-7.77D-04 + NORM(A)= 0.10542911D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9632256D-04 conv= 1.00D-05. + RLE energy= -0.3431833564 + DE(Corr)= -0.34318409 E(CORR)= -559.18729291 Delta= 4.61D-06 + NORM(A)= 0.10542919D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1244021D-04 conv= 1.00D-05. + RLE energy= -0.3431830559 + DE(Corr)= -0.34318189 E(CORR)= -559.18729070 Delta= 2.21D-06 + NORM(A)= 0.10542922D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.9024360D-05 conv= 1.00D-05. + RLE energy= -0.3431834849 + DE(Corr)= -0.34318307 E(CORR)= -559.18729189 Delta=-1.18D-06 + NORM(A)= 0.10542922D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5069323D-05 conv= 1.00D-05. + RLE energy= -0.3431832781 + DE(Corr)= -0.34318323 E(CORR)= -559.18729205 Delta=-1.66D-07 + NORM(A)= 0.10542923D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8724975D-06 conv= 1.00D-05. + RLE energy= -0.3431834380 + DE(Corr)= -0.34318342 E(CORR)= -559.18729224 Delta=-1.91D-07 + NORM(A)= 0.10542923D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6014466D-06 conv= 1.00D-05. + RLE energy= -0.3431834203 + DE(Corr)= -0.34318340 E(CORR)= -559.18729221 Delta= 2.87D-08 + NORM(A)= 0.10542924D+01 + CI/CC converged in 13 iterations to DelEn= 2.87D-08 Conv= 1.00D-07 ErrA1= 3.60D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 11 11 14 14 -0.110166D+00 + Largest amplitude= 1.10D-01 + Time for triples= 6.22 seconds. + T4(CCSD)= -0.71500934D-02 + T5(CCSD)= 0.44353585D-03 + CCSD(T)= -0.55919399877D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 10.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417 + Alpha occ. eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561 + Alpha occ. eigenvalues -- -0.68509 -0.49266 -0.49266 + Alpha virt. eigenvalues -- 0.06838 0.69068 0.71730 0.71730 0.77666 + Alpha virt. eigenvalues -- 0.90596 0.90596 0.92661 0.92661 1.14137 + Alpha virt. eigenvalues -- 1.51498 1.51498 1.56480 2.37847 3.94606 + Alpha virt. eigenvalues -- 3.94606 3.96213 3.96213 4.20286 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417 + 1 1 F 1S 0.00000 0.99712 -0.00002 0.00010 0.00000 + 2 2S -0.00001 0.01466 0.00025 -0.00022 0.00000 + 3 3S 0.00004 -0.00358 0.00027 0.00003 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00010 + 6 4PZ 0.00000 0.00104 0.00031 -0.00040 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016 + 9 5PZ -0.00001 -0.00117 -0.00060 0.00001 0.00000 + 10 6D 0 -0.00002 -0.00031 -0.00042 -0.00017 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 1.00143 -0.00001 -0.27930 -0.00212 0.00000 + 16 2S -0.00500 -0.00017 1.03640 0.00778 0.00000 + 17 3S 0.00077 -0.00031 0.03413 -0.00089 0.00000 + 18 4S -0.00042 0.00120 -0.00915 0.00034 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99994 + 21 5PZ -0.00007 0.00006 -0.00709 0.99878 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00025 + 24 6PZ 0.00001 -0.00028 -0.00107 0.00339 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00161 + 27 7PZ 0.00002 -0.00090 0.00041 0.00033 0.00000 + 28 8D 0 0.00001 0.00044 0.00042 -0.00053 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00037 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561 + 1 1 F 1S 0.00000 -0.22099 0.06867 0.00000 0.00000 + 2 2S 0.00000 0.47202 -0.15347 0.00000 0.00000 + 3 3S 0.00000 0.53156 -0.21349 0.00000 0.00000 + 4 4PX 0.00010 0.00000 0.00000 0.00000 0.62519 + 5 4PY 0.00000 0.00000 0.00000 0.62519 0.00000 + 6 4PZ 0.00000 0.05311 0.15924 0.00000 0.00000 + 7 5PX -0.00016 0.00000 0.00000 0.00000 0.42765 + 8 5PY 0.00000 0.00000 0.00000 0.42765 0.00000 + 9 5PZ 0.00000 0.03901 0.08854 0.00000 0.00000 + 10 6D 0 0.00000 0.00852 0.01071 0.00000 0.00000 + 11 6D+1 0.00004 0.00000 0.00000 0.00000 0.01462 + 12 6D-1 0.00000 0.00000 0.00000 0.01462 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.01859 0.08035 0.00000 0.00000 + 16 2S 0.00000 -0.06490 -0.28242 0.00000 0.00000 + 17 3S 0.00000 0.10934 0.50008 0.00000 0.00000 + 18 4S 0.00000 0.07757 0.49830 0.00000 0.00000 + 19 5PX 0.99994 0.00000 0.00000 0.00000 -0.08791 + 20 5PY 0.00000 0.00000 0.00000 -0.08791 0.00000 + 21 5PZ 0.00000 0.04054 -0.00079 0.00000 0.00000 + 22 6PX -0.00025 0.00000 0.00000 0.00000 0.20882 + 23 6PY 0.00000 0.00000 0.00000 0.20882 0.00000 + 24 6PZ 0.00000 -0.07963 0.00249 0.00000 0.00000 + 25 7PX 0.00161 0.00000 0.00000 0.00000 0.13204 + 26 7PY 0.00000 0.00000 0.00000 0.13204 0.00000 + 27 7PZ 0.00000 -0.01251 0.01923 0.00000 0.00000 + 28 8D 0 0.00000 0.02999 0.00601 0.00000 0.00000 + 29 8D+1 -0.00037 0.00000 0.00000 0.00000 -0.03683 + 30 8D-1 0.00000 0.00000 0.00000 -0.03683 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.68509 -0.49266 -0.49266 0.06838 0.69068 + 1 1 F 1S 0.03137 0.00000 0.00000 -0.05254 -0.01040 + 2 2S -0.08197 0.00000 0.00000 0.08635 -0.06398 + 3 3S -0.10085 0.00000 0.00000 0.41008 0.49712 + 4 4PX 0.00000 0.00000 -0.26553 0.00000 0.00000 + 5 4PY 0.00000 -0.26553 0.00000 0.00000 0.00000 + 6 4PZ 0.48906 0.00000 0.00000 0.38247 -0.23900 + 7 5PX 0.00000 0.00000 -0.21252 0.00000 0.00000 + 8 5PY 0.00000 -0.21252 0.00000 0.00000 0.00000 + 9 5PZ 0.36259 0.00000 0.00000 0.44695 0.16305 + 10 6D 0 0.02031 0.00000 0.00000 -0.00032 0.03747 + 11 6D+1 0.00000 0.00000 0.00188 0.00000 0.00000 + 12 6D-1 0.00000 0.00188 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S -0.02051 0.00000 0.00000 -0.01966 0.01036 + 16 2S 0.08227 0.00000 0.00000 0.07510 0.04728 + 17 3S -0.11891 0.00000 0.00000 -0.12629 0.19593 + 18 4S -0.25006 0.00000 0.00000 -0.27296 -0.33754 + 19 5PX 0.00000 0.00000 -0.26131 0.00000 0.00000 + 20 5PY 0.00000 -0.26131 0.00000 0.00000 0.00000 + 21 5PZ 0.16707 0.00000 0.00000 -0.20000 0.29824 + 22 6PX 0.00000 0.00000 0.65136 0.00000 0.00000 + 23 6PY 0.00000 0.65136 0.00000 0.00000 0.00000 + 24 6PZ -0.39116 0.00000 0.00000 0.47702 -1.17869 + 25 7PX 0.00000 0.00000 0.45715 0.00000 0.00000 + 26 7PY 0.00000 0.45715 0.00000 0.00000 0.00000 + 27 7PZ -0.16024 0.00000 0.00000 0.73121 1.33893 + 28 8D 0 0.07196 0.00000 0.00000 0.10385 0.10792 + 29 8D+1 0.00000 0.00000 0.01490 0.00000 0.00000 + 30 8D-1 0.00000 0.01490 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.71730 0.71730 0.77666 0.90596 0.90596 + 1 1 F 1S 0.00000 0.00000 0.01271 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.03514 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.16977 0.00000 0.00000 + 4 4PX 0.00000 -0.04041 0.00000 0.29051 0.00000 + 5 4PY -0.04041 0.00000 0.00000 0.00000 0.29051 + 6 4PZ 0.00000 0.00000 0.06052 0.00000 0.00000 + 7 5PX 0.00000 -0.09948 0.00000 -0.12357 0.00000 + 8 5PY -0.09948 0.00000 0.00000 0.00000 -0.12357 + 9 5PZ 0.00000 0.00000 -0.12299 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.02432 0.00000 0.00000 + 11 6D+1 0.00000 -0.00678 0.00000 -0.03810 0.00000 + 12 6D-1 -0.00678 0.00000 0.00000 0.00000 -0.03810 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 -0.11320 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.24119 0.00000 0.00000 + 17 3S 0.00000 0.00000 -1.77228 0.00000 0.00000 + 18 4S 0.00000 0.00000 1.91209 0.00000 0.00000 + 19 5PX 0.00000 0.29167 0.00000 -0.03699 0.00000 + 20 5PY 0.29167 0.00000 0.00000 0.00000 -0.03699 + 21 5PZ 0.00000 0.00000 0.04706 0.00000 0.00000 + 22 6PX 0.00000 -1.17828 0.00000 0.14966 0.00000 + 23 6PY -1.17828 0.00000 0.00000 0.00000 0.14966 + 24 6PZ 0.00000 0.00000 -0.17348 0.00000 0.00000 + 25 7PX 0.00000 1.22174 0.00000 -0.13681 0.00000 + 26 7PY 1.22174 0.00000 0.00000 0.00000 -0.13681 + 27 7PZ 0.00000 0.00000 0.03018 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 -0.25017 0.00000 0.00000 + 29 8D+1 0.00000 0.12389 0.00000 0.94294 0.00000 + 30 8D-1 0.12389 0.00000 0.00000 0.00000 0.94294 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.92661 0.92661 1.14137 1.51498 1.51498 + 1 1 F 1S 0.00000 0.00000 0.07475 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.37044 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.23539 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.88734 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.88734 + 6 4PZ 0.00000 0.00000 -0.03602 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.12535 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 1.12535 + 9 5PZ 0.00000 0.00000 -0.58420 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.02555 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.03301 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03301 + 13 6D+2 0.00000 0.00837 0.00000 0.00000 0.00000 + 14 6D-2 0.00837 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 -0.03282 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.13328 0.00000 0.00000 + 17 3S 0.00000 0.00000 -0.60648 0.00000 0.00000 + 18 4S 0.00000 0.00000 0.94604 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.01204 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.01204 + 21 5PZ 0.00000 0.00000 -0.01458 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.08048 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.08048 + 24 6PZ 0.00000 0.00000 0.09300 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.29718 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.29718 + 27 7PZ 0.00000 0.00000 -0.56049 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 1.01073 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.36319 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.36319 + 31 8D+2 0.00000 0.99989 0.00000 0.00000 0.00000 + 32 8D-2 0.99989 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.56480 2.37847 3.94606 3.94606 3.96213 + 1 1 F 1S -0.02582 0.03168 0.00000 0.00000 0.00000 + 2 2S 0.38526 -1.67428 0.00000 0.00000 0.00000 + 3 3S -0.37667 2.31033 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.03843 + 6 4PZ -0.90400 -0.29613 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06202 + 9 5PZ 1.08496 0.96584 0.00000 0.00000 0.00000 + 10 6D 0 -0.03616 -0.14727 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 1.00249 + 13 6D+2 0.00000 0.00000 0.00000 1.00001 0.00000 + 14 6D-2 0.00000 0.00000 1.00001 0.00000 0.00000 + 15 2 Cl 1S -0.01897 0.01434 0.00000 0.00000 0.00000 + 16 2S -0.02429 0.16515 0.00000 0.00000 0.00000 + 17 3S -0.28830 0.40924 0.00000 0.00000 0.00000 + 18 4S 0.02272 -1.12310 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00454 + 21 5PZ -0.06930 -0.05061 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00131 + 24 6PZ 0.37742 0.19380 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.06569 + 27 7PZ -0.13335 0.76601 0.00000 0.00000 0.00000 + 28 8D 0 0.08266 -0.51913 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.12686 + 31 8D+2 0.00000 0.00000 0.00000 -0.01785 0.00000 + 32 8D-2 0.00000 0.00000 -0.01785 0.00000 0.00000 + 31 32 + V V + Eigenvalues -- 3.96213 4.20286 + 1 1 F 1S 0.00000 -0.00626 + 2 2S 0.00000 -0.37924 + 3 3S 0.00000 0.63888 + 4 4PX -0.03843 0.00000 + 5 4PY 0.00000 0.00000 + 6 4PZ 0.00000 -0.12307 + 7 5PX 0.06202 0.00000 + 8 5PY 0.00000 0.00000 + 9 5PZ 0.00000 0.43540 + 10 6D 0 0.00000 1.01475 + 11 6D+1 1.00249 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 + 15 2 Cl 1S 0.00000 -0.00335 + 16 2S 0.00000 0.06691 + 17 3S 0.00000 0.05430 + 18 4S 0.00000 -0.37983 + 19 5PX 0.00454 0.00000 + 20 5PY 0.00000 0.00000 + 21 5PZ 0.00000 -0.07119 + 22 6PX 0.00131 0.00000 + 23 6PY 0.00000 0.00000 + 24 6PZ 0.00000 0.25650 + 25 7PX -0.06569 0.00000 + 26 7PY 0.00000 0.00000 + 27 7PZ 0.00000 0.19944 + 28 8D 0 0.00000 -0.35221 + 29 8D+1 0.12686 0.00000 + 30 8D-1 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04879 + 2 2S -0.10280 0.25329 + 3 3S -0.13886 0.29189 0.33832 + 4 4PX 0.00000 0.00000 0.00000 0.46137 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.46137 + 6 4PZ 0.01558 -0.03944 -0.05509 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32379 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32379 + 9 5PZ 0.00767 -0.02492 -0.03473 0.00000 0.00000 + 10 6D 0 -0.00082 0.00071 0.00020 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00865 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00865 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00076 -0.00195 -0.00524 0.00000 0.00000 + 16 2S -0.00265 0.00622 0.01778 0.00000 0.00000 + 17 3S 0.00614 -0.01538 -0.03664 0.00000 0.00000 + 18 4S 0.01043 -0.01934 -0.03994 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.01452 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.01452 + 21 5PZ -0.00361 0.00534 0.00489 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.04240 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04240 + 24 6PZ 0.00522 -0.00591 -0.00341 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.03884 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03884 + 27 7PZ -0.00184 0.00426 0.00541 0.00000 0.00000 + 28 8D 0 -0.00352 0.00734 0.00740 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.02698 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02698 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26736 + 7 5PX 0.00000 0.22805 + 8 5PY 0.00000 0.00000 0.22805 + 9 5PZ 0.19350 0.00000 0.00000 0.14084 + 10 6D 0 0.01209 0.00000 0.00000 0.00865 0.00060 + 11 6D+1 0.00000 0.00586 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00586 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00367 0.00000 0.00000 0.00056 0.00070 + 16 2S -0.00787 0.00000 0.00000 0.00167 -0.00234 + 17 3S 0.02730 0.00000 0.00000 0.00541 0.00386 + 18 4S -0.03883 0.00000 0.00000 -0.04352 0.00092 + 19 5PX 0.00000 0.01778 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.01778 0.00000 0.00000 + 21 5PZ 0.08333 0.00000 0.00000 0.06210 0.00356 + 22 6PX 0.00000 -0.04912 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.04912 0.00000 0.00000 + 24 6PZ -0.19514 0.00000 0.00000 -0.14472 -0.00860 + 25 7PX 0.00000 -0.04069 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.04069 0.00000 0.00000 + 27 7PZ -0.07597 0.00000 0.00000 -0.05689 -0.00316 + 28 8D 0 0.03774 0.00000 0.00000 0.02779 0.00178 + 29 8D+1 0.00000 -0.01892 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.01892 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00022 + 12 6D-1 0.00000 0.00022 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08810 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.32008 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03590 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04875 + 19 5PX -0.00174 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00174 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00293 + 22 6PX 0.00428 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00428 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00705 + 25 7PX 0.00279 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00279 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00450 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00055 + 29 8D+1 -0.00051 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.16495 + 17 3S -0.12276 0.27734 + 18 4S -0.17582 0.28709 0.31693 + 19 5PX 0.00000 0.00000 0.00000 1.07589 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.07589 + 21 5PZ 0.01176 -0.01696 -0.03863 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.18881 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.18881 + 24 6PZ -0.02880 0.03901 0.09289 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.12945 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.12945 + 27 7PZ -0.01738 0.02731 0.04868 0.00000 0.00000 + 28 8D 0 0.00271 -0.00226 -0.01268 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.00102 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00102 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.02717 + 22 6PX 0.00000 0.46788 + 23 6PY 0.00000 0.00000 0.46788 + 24 6PZ -0.06518 0.00000 0.00000 0.15937 + 25 7PX 0.00000 0.32534 0.00000 0.00000 0.22642 + 26 7PY 0.00000 0.00000 0.32534 0.00000 0.00000 + 27 7PZ -0.02696 0.00000 0.00000 0.06373 0.00000 + 28 8D 0 0.01271 0.00000 0.00000 -0.03052 0.00000 + 29 8D+1 0.00000 0.00201 0.00000 0.00000 0.00195 + 30 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.22642 + 27 7PZ 0.00000 0.02621 + 28 8D 0 0.00000 -0.01179 0.00611 + 29 8D+1 0.00000 0.00000 0.00000 0.00158 + 30 8D-1 0.00195 0.00000 0.00000 0.00000 0.00158 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04879 + 2 2S -0.10280 0.25329 + 3 3S -0.13886 0.29189 0.33832 + 4 4PX 0.00000 0.00000 0.00000 0.46137 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.46137 + 6 4PZ 0.01558 -0.03944 -0.05509 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32379 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32379 + 9 5PZ 0.00767 -0.02492 -0.03473 0.00000 0.00000 + 10 6D 0 -0.00082 0.00071 0.00020 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00865 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00865 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00076 -0.00195 -0.00524 0.00000 0.00000 + 16 2S -0.00265 0.00622 0.01778 0.00000 0.00000 + 17 3S 0.00614 -0.01538 -0.03664 0.00000 0.00000 + 18 4S 0.01043 -0.01934 -0.03994 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.01452 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.01452 + 21 5PZ -0.00361 0.00534 0.00489 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.04240 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04240 + 24 6PZ 0.00522 -0.00591 -0.00341 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.03884 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03884 + 27 7PZ -0.00184 0.00426 0.00541 0.00000 0.00000 + 28 8D 0 -0.00352 0.00734 0.00740 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.02698 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02698 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26736 + 7 5PX 0.00000 0.22805 + 8 5PY 0.00000 0.00000 0.22805 + 9 5PZ 0.19350 0.00000 0.00000 0.14084 + 10 6D 0 0.01209 0.00000 0.00000 0.00865 0.00060 + 11 6D+1 0.00000 0.00586 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00586 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00367 0.00000 0.00000 0.00056 0.00070 + 16 2S -0.00787 0.00000 0.00000 0.00167 -0.00234 + 17 3S 0.02730 0.00000 0.00000 0.00541 0.00386 + 18 4S -0.03883 0.00000 0.00000 -0.04352 0.00092 + 19 5PX 0.00000 0.01778 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.01778 0.00000 0.00000 + 21 5PZ 0.08333 0.00000 0.00000 0.06210 0.00356 + 22 6PX 0.00000 -0.04912 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.04912 0.00000 0.00000 + 24 6PZ -0.19514 0.00000 0.00000 -0.14472 -0.00860 + 25 7PX 0.00000 -0.04069 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.04069 0.00000 0.00000 + 27 7PZ -0.07597 0.00000 0.00000 -0.05689 -0.00316 + 28 8D 0 0.03774 0.00000 0.00000 0.02779 0.00178 + 29 8D+1 0.00000 -0.01892 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.01892 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00022 + 12 6D-1 0.00000 0.00022 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08810 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.32008 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03590 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04875 + 19 5PX -0.00174 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00174 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00293 + 22 6PX 0.00428 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00428 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00705 + 25 7PX 0.00279 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00279 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00450 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00055 + 29 8D+1 -0.00051 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.16495 + 17 3S -0.12276 0.27734 + 18 4S -0.17582 0.28709 0.31693 + 19 5PX 0.00000 0.00000 0.00000 1.07589 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.07589 + 21 5PZ 0.01176 -0.01696 -0.03863 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.18881 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.18881 + 24 6PZ -0.02880 0.03901 0.09289 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.12945 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.12945 + 27 7PZ -0.01738 0.02731 0.04868 0.00000 0.00000 + 28 8D 0 0.00271 -0.00226 -0.01268 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.00102 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00102 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.02717 + 22 6PX 0.00000 0.46788 + 23 6PY 0.00000 0.00000 0.46788 + 24 6PZ -0.06518 0.00000 0.00000 0.15937 + 25 7PX 0.00000 0.32534 0.00000 0.00000 0.22642 + 26 7PY 0.00000 0.00000 0.32534 0.00000 0.00000 + 27 7PZ -0.02696 0.00000 0.00000 0.06373 0.00000 + 28 8D 0 0.01271 0.00000 0.00000 -0.03052 0.00000 + 29 8D+1 0.00000 0.00201 0.00000 0.00000 0.00195 + 30 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.22642 + 27 7PZ 0.00000 0.02621 + 28 8D 0 0.00000 -0.01179 0.00611 + 29 8D+1 0.00000 0.00000 0.00000 0.00158 + 30 8D-1 0.00195 0.00000 0.00000 0.00000 0.00158 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09757 + 2 2S -0.04757 0.50659 + 3 3S -0.05138 0.46090 0.67665 + 4 4PX 0.00000 0.00000 0.00000 0.92274 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.92274 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31754 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31754 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00060 0.00000 0.00000 + 17 3S 0.00003 -0.00089 -0.00933 0.00000 0.00000 + 18 4S 0.00038 -0.00435 -0.02098 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 -0.00001 -0.00016 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00114 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00114 + 24 6PZ -0.00007 0.00080 0.00135 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00470 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00470 + 27 7PZ 0.00019 -0.00243 -0.00551 0.00000 0.00000 + 28 8D 0 -0.00009 0.00165 0.00304 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00212 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00212 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.53472 + 7 5PX 0.00000 0.45609 + 8 5PY 0.00000 0.00000 0.45609 + 9 5PZ 0.18976 0.00000 0.00000 0.28167 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00120 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 16 2S -0.00001 0.00000 0.00000 0.00024 0.00000 + 17 3S 0.00228 0.00000 0.00000 0.00329 0.00034 + 18 4S -0.00600 0.00000 0.00000 -0.03232 0.00007 + 19 5PX 0.00000 0.00036 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00036 0.00000 0.00000 + 21 5PZ -0.00024 0.00000 0.00000 -0.00624 -0.00002 + 22 6PX 0.00000 -0.01127 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.01127 0.00000 0.00000 + 24 6PZ 0.03417 0.00000 0.00000 0.10370 0.00142 + 25 7PX 0.00000 -0.02351 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.02351 0.00000 0.00000 + 27 7PZ 0.01665 0.00000 0.00000 0.03711 0.00013 + 28 8D 0 0.01054 0.00000 0.00000 0.01387 0.00046 + 29 8D+1 0.00000 0.00730 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00730 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00043 + 12 6D-1 0.00000 0.00043 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17620 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.17684 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00377 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00452 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00021 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00024 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00024 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00007 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 2.32990 + 17 3S -0.04063 0.55469 + 18 4S -0.10816 0.48437 0.63386 + 19 5PX 0.00000 0.00000 0.00000 2.15179 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.15179 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.12847 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.12847 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02319 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02319 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.05434 + 22 6PX 0.00000 0.93576 + 23 6PY 0.00000 0.00000 0.93576 + 24 6PZ -0.04435 0.00000 0.00000 0.31874 + 25 7PX 0.00000 0.40302 0.00000 0.00000 0.45284 + 26 7PY 0.00000 0.00000 0.40302 0.00000 0.00000 + 27 7PZ -0.00483 0.00000 0.00000 0.07894 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.45284 + 27 7PZ 0.00000 0.05241 + 28 8D 0 0.00000 0.00000 0.01223 + 29 8D+1 0.00000 0.00000 0.00000 0.00316 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00316 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99905 0.99953 0.99953 0.00000 + 2 2S 0.91470 0.45735 0.45735 0.00000 + 3 3S 1.05516 0.52758 0.52758 0.00000 + 4 4PX 1.23656 0.61828 0.61828 0.00000 + 5 4PY 1.23656 0.61828 0.61828 0.00000 + 6 4PZ 0.78187 0.39094 0.39094 0.00000 + 7 5PX 0.74652 0.37326 0.37326 0.00000 + 8 5PY 0.74652 0.37326 0.37326 0.00000 + 9 5PZ 0.59110 0.29555 0.29555 0.00000 + 10 6D 0 0.00361 0.00180 0.00180 0.00000 + 11 6D+1 0.00095 0.00048 0.00048 0.00000 + 12 6D-1 0.00095 0.00048 0.00048 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 2.00009 1.00004 1.00004 0.00000 + 16 2S 2.00510 1.00255 1.00255 0.00000 + 17 3S 0.99038 0.49519 0.49519 0.00000 + 18 4S 0.95139 0.47569 0.47569 0.00000 + 19 5PX 2.00050 1.00025 1.00025 0.00000 + 20 5PY 2.00050 1.00025 1.00025 0.00000 + 21 5PZ 1.99850 0.99925 0.99925 0.00000 + 22 6PX 1.19811 0.59905 0.59905 0.00000 + 23 6PY 1.19811 0.59905 0.59905 0.00000 + 24 6PZ 0.49470 0.24735 0.24735 0.00000 + 25 7PX 0.80470 0.40235 0.40235 0.00000 + 26 7PY 0.80470 0.40235 0.40235 0.00000 + 27 7PZ 0.17267 0.08633 0.08633 0.00000 + 28 8D 0 0.04169 0.02085 0.02085 0.00000 + 29 8D+1 0.01265 0.00633 0.00633 0.00000 + 30 8D-1 0.01265 0.00633 0.00633 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.230515 0.083036 + 2 Cl 0.083036 16.603413 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.313551 0.000000 + 2 Cl 0.313551 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F -0.313551 0.000000 + 2 Cl 0.313551 0.000000 + Electronic spatial extent (au): = 94.2829 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.4346 Tot= 1.4346 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.2394 YY= -17.2394 ZZ= -16.0581 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3938 YY= -0.3938 ZZ= 0.7876 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5597 XYY= 0.0000 + XXY= 0.0000 XXZ= -2.1746 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -2.1746 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.8819 YYYY= -15.8819 ZZZZ= -63.0756 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.2940 XXZZ= -14.3908 YYZZ= -14.3908 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.928569409744D+01 E-N=-1.430857427490D+03 KE= 5.588542830135D+02 + Symmetry A1 KE= 4.536314765543D+02 + Symmetry A2 KE=-8.255043796216D-51 + Symmetry B1 KE= 5.261140322959D+01 + Symmetry B2 KE= 5.261140322959D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.931618 137.134170 + 2 O -26.355353 37.252789 + 3 O -10.651975 21.797019 + 4 O -8.120524 20.615401 + 5 O -8.114172 20.657899 + 6 O -8.114172 20.657899 + 7 O -1.633100 3.772569 + 8 O -1.105688 3.333154 + 9 O -0.715611 2.993880 + 10 O -0.715611 2.993880 + 11 O -0.685091 2.910637 + 12 O -0.492658 2.653922 + 13 O -0.492658 2.653922 + 14 V 0.068382 2.871255 + 15 V 0.690679 3.470932 + 16 V 0.717298 3.049407 + 17 V 0.717298 3.049407 + 18 V 0.776658 3.473199 + 19 V 0.905964 2.405278 + 20 V 0.905964 2.405278 + 21 V 0.926607 2.099819 + 22 V 0.926607 2.099819 + 23 V 1.141375 2.944695 + 24 V 1.514976 4.335386 + 25 V 1.514976 4.335386 + 26 V 1.564802 4.863058 + 27 V 2.378469 5.401602 + 28 V 3.946061 5.741002 + 29 V 3.946061 5.741002 + 30 V 3.962129 5.800403 + 31 V 3.962129 5.800403 + 32 V 4.202864 6.284186 + Total kinetic energy from orbitals= 5.588542830135D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1F1\LOOS\25-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-558.8441088\MP2=-559.1709257\MP3 + =-559.1826389\PUHF=-558.8441088\PMP2-0=-559.1709257\MP4SDQ=-559.187741 + 5\CCSD=-559.1872922\CCSD(T)=-559.1939988\RMSD=4.911e-09\PG=C*V [C*(F1C + l1)]\\@ + + + THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED + BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE + AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND + POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE + SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES + WITH THE PERSIAN KING. + -- JOHANN JOACHIM BECHER, 1635-1682 + ACTA LABORATORII CHYMICA MONACENSIS, 1669 + Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:54:11 2019. diff --git a/Ref/Molecules/g09/ClO.inp b/Ref/Molecules/g09/ClO.inp deleted file mode 100644 index 7d4bccb..0000000 --- a/Ref/Molecules/g09/ClO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -Cl -O,1,R - -R=1.59262773 diff --git a/Ref/Molecules/g09/ClO.out b/Ref/Molecules/g09/ClO.out new file mode 100644 index 0000000..d5bc70b --- /dev/null +++ b/Ref/Molecules/g09/ClO.out @@ -0,0 +1,1553 @@ + Entering Gaussian System, Link 0=g09 + Input=ClO.inp + Output=ClO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39894.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39895. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:54:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + O 1 R + Variables: + R 1.59263 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 16 + AtmWgt= 34.9688527 15.9949146 + NucSpn= 3 0 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 0.0000000 + AtZNuc= 17.0000000 8.0000000 + Leave Link 101 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.592628 + --------------------------------------------------------------------- + Stoichiometry ClO(2) + Framework group C*V[C*(OCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.509641 + 2 8 0 0.000000 0.000000 -1.082987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 + Leave Link 202 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.963081677229 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.963081677229 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.963081677229 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.963081677229 + 0.6000000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.046548564111 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 -2.046548564111 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -2.046548564111 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.046548564111 + 0.1185000000D+01 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 45.1882753343 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 7.76D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -533.790109824900 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Leave Link 401 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1013674. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.103061607427 + DIIS: error= 6.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.103061607427 IErMin= 1 ErrMin= 6.82D-02 + ErrMax= 6.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01 + IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.320 Goal= None Shift= 0.000 + GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.53D-02 MaxDP=2.26D-01 OVMax= 1.84D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.154066718645 Delta-E= -0.051005111218 Rises=F Damp=T + DIIS: error= 2.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.154066718645 IErMin= 2 ErrMin= 2.74D-02 + ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 1.54D-01 + IDIUse=3 WtCom= 7.26D-01 WtEn= 2.74D-01 + Coeff-Com: 0.587D-01 0.941D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.426D-01 0.957D+00 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.27D-03 MaxDP=4.68D-02 DE=-5.10D-02 OVMax= 9.11D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.225439565424 Delta-E= -0.071372846779 Rises=F Damp=F + DIIS: error= 5.39D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.225439565424 IErMin= 3 ErrMin= 5.39D-03 + ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-04 BMatP= 2.51D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 + Coeff-Com: -0.322D-01 0.598D-01 0.972D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.304D-01 0.566D-01 0.974D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=3.25D-03 MaxDP=5.88D-02 DE=-7.14D-02 OVMax= 6.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -534.237084472512 Delta-E= -0.011644907088 Rises=F Damp=F + DIIS: error= 9.97D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.237084472512 IErMin= 3 ErrMin= 5.39D-03 + ErrMax= 9.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 6.92D-04 + IDIUse=3 WtCom= 9.10D-02 WtEn= 9.09D-01 + Coeff-Com: 0.104D+00-0.206D+00 0.267D+00 0.835D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.945D-02-0.188D-01 0.243D-01 0.985D+00 + Gap= 0.315 Goal= None Shift= 0.000 + RMSDP=2.59D-03 MaxDP=2.79D-02 DE=-1.16D-02 OVMax= 3.19D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -534.244705623795 Delta-E= -0.007621151284 Rises=F Damp=F + DIIS: error= 2.51D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.244705623795 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.92D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.558D-02-0.831D-02 0.194D+00 0.191D+00 0.618D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.544D-02-0.811D-02 0.189D+00 0.186D+00 0.627D+00 + Gap= 0.306 Goal= None Shift= 0.000 + RMSDP=1.27D-03 MaxDP=2.06D-02 DE=-7.62D-03 OVMax= 5.37D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.246534605446 Delta-E= -0.001828981651 Rises=F Damp=F + DIIS: error= 6.58D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.246534605446 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.341D-02-0.134D-02 0.280D+00-0.372D+00 0.284D+00 0.805D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.332D-02-0.131D-02 0.273D+00-0.362D+00 0.277D+00 0.810D+00 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=9.25D-04 MaxDP=1.13D-02 DE=-1.83D-03 OVMax= 1.06D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -534.248610589334 Delta-E= -0.002075983887 Rises=F Damp=F + DIIS: error= 4.73D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.248610589334 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: -0.206D-01 0.430D-01 0.715D-02 0.154D-01 0.497D-01-0.328D+01 + Coeff-Com: 0.418D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.201D-01 0.419D-01 0.697D-02 0.150D-01 0.485D-01-0.320D+01 + Coeff: 0.410D+01 + Gap= 0.316 Goal= None Shift= 0.000 + RMSDP=2.79D-03 MaxDP=3.15D-02 DE=-2.08D-03 OVMax= 3.23D-02 + + Cycle 8 Pass 1 IDiag 1: + E= -534.251073311607 Delta-E= -0.002462722274 Rises=F Damp=F + DIIS: error= 1.03D-03 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.251073311607 IErMin= 8 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: -0.195D-01 0.387D-01-0.354D-01 0.152D+00 0.150D+00-0.678D+00 + Coeff-Com: 0.454D+00 0.938D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.193D-01 0.383D-01-0.350D-01 0.151D+00 0.148D+00-0.671D+00 + Coeff: 0.449D+00 0.939D+00 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=4.14D-04 MaxDP=6.86D-03 DE=-2.46D-03 OVMax= 1.87D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -534.251115851366 Delta-E= -0.000042539759 Rises=F Damp=F + DIIS: error= 3.84D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.251115851366 IErMin= 9 ErrMin= 3.84D-04 + ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.84D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: -0.921D-02 0.186D-01-0.185D-01-0.226D-01 0.321D-01-0.841D-01 + Coeff-Com: 0.890D-01 0.127D+00 0.867D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.918D-02 0.186D-01-0.184D-01-0.225D-01 0.320D-01-0.837D-01 + Coeff: 0.887D-01 0.127D+00 0.868D+00 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=2.02D-04 MaxDP=3.27D-03 DE=-4.25D-05 OVMax= 1.28D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -534.251121042586 Delta-E= -0.000005191219 Rises=F Damp=F + DIIS: error= 3.89D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.251121042586 IErMin= 9 ErrMin= 3.84D-04 + ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 3.42D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: -0.284D-02 0.585D-02-0.199D-02-0.163D-01 0.629D-02-0.720D-01 + Coeff-Com: 0.121D+00-0.299D+00 0.209D-01 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.283D-02 0.583D-02-0.198D-02-0.162D-01 0.627D-02-0.717D-01 + Coeff: 0.120D+00-0.298D+00 0.208D-01 0.124D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=6.13D-05 MaxDP=8.17D-04 DE=-5.19D-06 OVMax= 4.31D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -534.251125258515 Delta-E= -0.000004215929 Rises=F Damp=F + DIIS: error= 1.15D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.251125258515 IErMin=11 ErrMin= 1.15D-04 + ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.61D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 + Coeff-Com: -0.805D-03 0.160D-02-0.341D-02 0.159D-02 0.655D-02-0.373D-01 + Coeff-Com: 0.373D-01 0.266D-01 0.806D-01-0.543D+00 0.143D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.804D-03 0.159D-02-0.340D-02 0.158D-02 0.654D-02-0.373D-01 + Coeff: 0.373D-01 0.266D-01 0.805D-01-0.542D+00 0.143D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.91D-05 MaxDP=2.67D-04 DE=-4.22D-06 OVMax= 1.38D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -534.251125724192 Delta-E= -0.000000465678 Rises=F Damp=F + DIIS: error= 4.63D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.251125724192 IErMin=12 ErrMin= 4.63D-05 + ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 2.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02 + Coeff-Com: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01 + Coeff: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02 + Coeff: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.60D-05 MaxDP=2.17D-04 DE=-4.66D-07 OVMax= 1.61D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -534.251125842075 Delta-E= -0.000000117883 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.251125842075 IErMin=13 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 4.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02 + Coeff-Com: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02 + Coeff: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00 + Coeff: 0.115D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=5.18D-07 MaxDP=6.50D-06 DE=-1.18D-07 OVMax= 7.08D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -534.251125842156 Delta-E= -0.000000000080 Rises=F Damp=F + DIIS: error= 9.53D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -534.251125842156 IErMin=14 ErrMin= 9.53D-07 + ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03 + Coeff-Com: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01 + Coeff-Com: 0.585D-02 0.106D+01 + Coeff: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03 + Coeff: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01 + Coeff: 0.585D-02 0.106D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=5.03D-06 DE=-8.03D-11 OVMax= 3.49D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -534.251125842200 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.46D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -534.251125842200 IErMin=15 ErrMin= 1.46D-07 + ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 1.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03 + Coeff-Com: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01 + Coeff-Com: -0.424D-01-0.159D+00 0.119D+01 + Coeff: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03 + Coeff: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01 + Coeff: -0.424D-01-0.159D+00 0.119D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=6.30D-08 MaxDP=7.43D-07 DE=-4.46D-11 OVMax= 6.85D-07 + + Cycle 16 Pass 1 IDiag 1: + E= -534.251125842201 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.251125842201 IErMin=16 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 7.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04 + Coeff-Com: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02 + Coeff-Com: -0.156D-01-0.111D+00 0.112D+01 + Coeff: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04 + Coeff: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02 + Coeff: -0.156D-01-0.111D+00 0.112D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=9.85D-09 MaxDP=1.55D-07 DE=-6.82D-13 OVMax= 5.28D-08 + + SCF Done: E(ROHF) = -534.251125842 A.U. after 16 cycles + NFock= 16 Conv=0.98D-08 -V/T= 1.9997 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.344313237066D+02 PE=-1.362187797608D+03 EE= 2.483170727246D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Largest valence mixing into a core orbital is 2.84D-04 + Largest core mixing into a valence orbital is 1.57D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 12 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 6 NVA= 19 NVB= 20 + Singles contribution to E2= -0.3613427082D-02 + Leave Link 801 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33357810 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116480 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33357810 + LASXX= 10883 LTotXX= 10883 LenRXX= 92820 + LTotAB= 7184 MaxLAS= 92820 LenRXY= 7184 + NonZer= 99840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 820900 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1220271984D-01 E2= -0.4160608893D-01 + alpha-beta T2 = 0.6603624823D-01 E2= -0.2096434004D+00 + beta-beta T2 = 0.1196051304D-01 E2= -0.3369839729D-01 + ANorm= 0.1044899912D+01 + E2 = -0.2885613137D+00 EUMP2 = -0.53453968715588D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.53425112584D+03 E(PMP2)= -0.53453968716D+03 + Leave Link 804 at Mon Mar 25 23:54:14 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + MP4(R+Q)= 0.23222555D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.7510915D-02 conv= 1.00D-05. + RLE energy= -0.2834206738 + E3= -0.18007718D-01 EROMP3= -0.53455769487D+03 + E4(SDQ)= -0.56101922D-02 ROMP4(SDQ)= -0.53456330507D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28332509 E(Corr)= -534.53445094 + NORM(A)= 0.10429616D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.5449917D-01 conv= 1.00D-05. + RLE energy= -0.2870293512 + DE(Corr)= -0.30104105 E(CORR)= -534.55216689 Delta=-1.77D-02 + NORM(A)= 0.10441872D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.9534834D-01 conv= 1.00D-05. + RLE energy= -0.2978118990 + DE(Corr)= -0.30283188 E(CORR)= -534.55395772 Delta=-1.79D-03 + NORM(A)= 0.10494910D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.8672491D-01 conv= 1.00D-05. + RLE energy= -0.4276955355 + DE(Corr)= -0.30651163 E(CORR)= -534.55763747 Delta=-3.68D-03 + NORM(A)= 0.13209811D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.3144855D+00 conv= 1.00D-05. + RLE energy= -0.3408835237 + DE(Corr)= -0.35749057 E(CORR)= -534.60861641 Delta=-5.10D-02 + NORM(A)= 0.11130001D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.3358145D-01 conv= 1.00D-05. + RLE energy= -0.3141170479 + DE(Corr)= -0.32619629 E(CORR)= -534.57732214 Delta= 3.13D-02 + NORM(A)= 0.10708714D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.7637593D-02 conv= 1.00D-05. + RLE energy= -0.3151593136 + DE(Corr)= -0.31479136 E(CORR)= -534.56591720 Delta= 1.14D-02 + NORM(A)= 0.10739640D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.8033253D-03 conv= 1.00D-05. + RLE energy= -0.3153817018 + DE(Corr)= -0.31523645 E(CORR)= -534.56636229 Delta=-4.45D-04 + NORM(A)= 0.10750178D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.5637718D-03 conv= 1.00D-05. + RLE energy= -0.3153362637 + DE(Corr)= -0.31536607 E(CORR)= -534.56649192 Delta=-1.30D-04 + NORM(A)= 0.10748801D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.2232164D-03 conv= 1.00D-05. + RLE energy= -0.3153181069 + DE(Corr)= -0.31532993 E(CORR)= -534.56645577 Delta= 3.61D-05 + NORM(A)= 0.10748408D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.8842300D-04 conv= 1.00D-05. + RLE energy= -0.3153153476 + DE(Corr)= -0.31531957 E(CORR)= -534.56644542 Delta= 1.04D-05 + NORM(A)= 0.10748140D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.3797177D-04 conv= 1.00D-05. + RLE energy= -0.3153177149 + DE(Corr)= -0.31531638 E(CORR)= -534.56644223 Delta= 3.19D-06 + NORM(A)= 0.10748175D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.7651571D-05 conv= 1.00D-05. + RLE energy= -0.3153169546 + DE(Corr)= -0.31531690 E(CORR)= -534.56644274 Delta=-5.13D-07 + NORM(A)= 0.10748201D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.4115134D-05 conv= 1.00D-05. + RLE energy= -0.3153175064 + DE(Corr)= -0.31531735 E(CORR)= -534.56644319 Delta=-4.54D-07 + NORM(A)= 0.10748206D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.1009670D-05 conv= 1.00D-05. + RLE energy= -0.3153171577 + DE(Corr)= -0.31531725 E(CORR)= -534.56644309 Delta= 1.05D-07 + NORM(A)= 0.10748203D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.2885636D-06 conv= 1.00D-05. + RLE energy= -0.3153171902 + DE(Corr)= -0.31531723 E(CORR)= -534.56644307 Delta= 1.85D-08 + NORM(A)= 0.10748200D+01 + CI/CC converged in 16 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 11 13 0.187557D+00 + Largest amplitude= 1.88D-01 + Time for triples= 6.69 seconds. + T4(CCSD)= -0.92536857D-02 + T5(CCSD)= 0.15894321D-02 + CCSD(T)= -0.53457410732D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:54:40 2019, MaxMem= 33554432 cpu: 11.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG) + (?A) (?A) (?A) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582 + Alpha occ. eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135 + Alpha occ. eigenvalues -- -0.65262 -0.47991 -0.45529 + Alpha virt. eigenvalues -- 0.13616 0.69619 0.71681 0.72444 0.78175 + Alpha virt. eigenvalues -- 0.88559 0.90825 0.92895 0.92895 1.07944 + Alpha virt. eigenvalues -- 1.19011 1.23528 1.37252 1.84737 2.81910 + Alpha virt. eigenvalues -- 2.82062 2.90506 2.96230 3.38669 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582 + 1 1 Cl 1S 1.00143 -0.00001 -0.27927 -0.00205 0.00000 + 2 2S -0.00499 -0.00015 1.03639 0.00753 0.00000 + 3 3S 0.00077 -0.00031 0.03454 -0.00101 0.00000 + 4 4S -0.00044 0.00178 -0.00939 0.00024 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99974 + 7 5PZ -0.00006 0.00004 -0.00674 0.99888 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00040 + 10 6PZ 0.00001 -0.00035 -0.00129 0.00305 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00143 + 13 7PZ 0.00003 -0.00120 0.00061 0.00056 0.00000 + 14 8D 0 0.00000 0.00026 0.00047 -0.00060 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00038 + 17 8D+2 0.00000 -0.00001 -0.00002 0.00003 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.99730 -0.00002 0.00016 0.00000 + 20 2S -0.00001 0.01484 0.00012 -0.00036 0.00000 + 21 3S 0.00006 -0.00460 0.00052 0.00017 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 24 4PZ -0.00001 0.00148 0.00009 -0.00051 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022 + 27 5PZ 0.00000 -0.00166 -0.00047 0.00003 0.00000 + 28 6D 0 -0.00003 -0.00024 -0.00070 -0.00021 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007 + 31 6D+2 0.00000 0.00028 -0.00001 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135 + 1 1 Cl 1S 0.00000 0.04083 0.07216 0.00000 -0.01493 + 2 2S 0.00000 -0.14268 -0.25688 0.00000 0.06663 + 3 3S 0.00000 0.24684 0.44699 0.00000 -0.07563 + 4 4S 0.00000 0.18653 0.48879 0.00000 -0.25136 + 5 5PX 0.99986 0.00000 0.00000 -0.14555 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.06242 -0.03238 0.00000 0.18713 + 8 6PX 0.00000 0.00000 0.00000 0.35006 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.12939 0.06970 0.00000 -0.44806 + 11 7PX 0.00155 0.00000 0.00000 0.21535 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.01499 0.03244 0.00000 -0.18087 + 14 8D 0 0.00000 0.04562 -0.00942 0.00000 0.07363 + 15 8D+1 -0.00039 0.00000 0.00000 -0.04478 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00134 -0.00057 0.00000 -0.00119 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.18528 0.12283 0.00000 0.05102 + 20 2S 0.00000 0.40246 -0.27297 0.00000 -0.11710 + 21 3S 0.00000 0.42016 -0.36232 0.00000 -0.19106 + 22 4PX 0.00014 0.00000 0.00000 0.53853 0.00000 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.10675 0.11966 0.00000 0.45833 + 25 5PX -0.00019 0.00000 0.00000 0.36267 0.00000 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.05487 0.05117 0.00000 0.31882 + 28 6D 0 0.00000 0.01755 0.00933 0.00000 0.02823 + 29 6D+1 0.00009 0.00000 0.00000 0.02298 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00092 -0.00085 0.00000 -0.00009 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.65262 -0.47991 -0.45529 0.13616 0.69619 + 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01982 0.01793 + 2 2S 0.00000 0.00000 0.00000 0.09975 0.06433 + 3 3S 0.00000 0.00000 0.00000 -0.09287 0.31414 + 4 4S 0.00000 0.00000 0.00000 -0.53239 -0.54260 + 5 5PX 0.00000 -0.23337 0.00000 0.00000 0.00000 + 6 5PY -0.25863 0.00000 0.08822 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.16467 0.30130 + 8 6PX 0.00000 0.58339 0.00000 0.00000 0.00000 + 9 6PY 0.63304 0.00000 -0.22755 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.38974 -1.17581 + 11 7PX 0.00000 0.44169 0.00000 0.00000 0.00000 + 12 7PY 0.44892 0.00000 -0.20421 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.92177 1.40499 + 14 8D 0 0.00000 0.00000 0.00000 0.13297 0.02425 + 15 8D+1 0.00000 0.03183 0.00000 0.00000 0.00000 + 16 8D-1 -0.02800 0.00000 -0.04132 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00301 0.00253 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 -0.06648 -0.00402 + 20 2S 0.00000 0.00000 0.00000 0.11022 -0.07918 + 21 3S 0.00000 0.00000 0.00000 0.62628 0.62525 + 22 4PX 0.00000 -0.40145 0.00000 0.00000 0.00000 + 23 4PY 0.14919 0.00000 0.67827 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.39260 -0.28902 + 25 5PX 0.00000 -0.32759 0.00000 0.00000 0.00000 + 26 5PY 0.08863 0.00000 0.45424 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.59305 0.20332 + 28 6D 0 0.00000 0.00000 0.00000 0.00343 0.07070 + 29 6D+1 0.00000 -0.00188 0.00000 0.00000 0.00000 + 30 6D-1 0.01839 0.00000 0.01525 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 -0.00133 0.00073 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.71681 0.72444 0.78175 0.88559 0.90825 + 1 1 Cl 1S 0.00000 0.00000 -0.11274 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.23631 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.75950 0.00000 0.00000 + 4 4S 0.00000 0.00000 1.89145 0.00000 0.00000 + 5 5PX 0.00000 0.29031 0.00000 0.00000 -0.04765 + 6 5PY 0.29074 0.00000 0.00000 -0.05783 0.00000 + 7 5PZ 0.00000 0.00000 0.05447 0.00000 0.00000 + 8 6PX 0.00000 -1.17217 0.00000 0.00000 0.19219 + 9 6PY -1.17173 0.00000 0.00000 0.22146 0.00000 + 10 6PZ 0.00000 0.00000 -0.20228 0.00000 0.00000 + 11 7PX 0.00000 1.22537 0.00000 0.00000 -0.15056 + 12 7PY 1.22072 0.00000 0.00000 -0.14585 0.00000 + 13 7PZ 0.00000 0.00000 0.07162 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.25498 0.00000 0.00000 + 15 8D+1 0.00000 0.16232 0.00000 0.00000 0.87823 + 16 8D-1 0.17287 0.00000 0.00000 0.87404 0.00000 + 17 8D+2 0.00000 0.00000 -0.01059 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.01080 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.09291 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.11548 0.00000 0.00000 + 22 4PX 0.00000 -0.03496 0.00000 0.00000 0.43424 + 23 4PY -0.03380 0.00000 0.00000 0.42699 0.00000 + 24 4PZ 0.00000 0.00000 0.04395 0.00000 0.00000 + 25 5PX 0.00000 -0.11424 0.00000 0.00000 -0.23810 + 26 5PY -0.11139 0.00000 0.00000 -0.25426 0.00000 + 27 5PZ 0.00000 0.00000 -0.07384 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 -0.04566 0.00000 0.00000 + 29 6D+1 0.00000 -0.02330 0.00000 0.00000 -0.06694 + 30 6D-1 -0.02454 0.00000 0.00000 -0.06716 0.00000 + 31 6D+2 0.00000 0.00000 -0.00052 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.92895 0.92895 1.07944 1.19011 1.23528 + 1 1 Cl 1S 0.00000 -0.00128 0.01877 0.00000 0.00000 + 2 2S 0.00000 -0.00418 0.10024 0.00000 0.00000 + 3 3S 0.00000 -0.02216 0.37361 0.00000 0.00000 + 4 4S 0.00000 0.03276 -1.02728 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.02373 + 6 5PY 0.00000 0.00000 0.00000 -0.02156 0.00000 + 7 5PZ 0.00000 0.00084 -0.03483 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.11970 + 9 6PY 0.00000 0.00000 0.00000 0.11649 0.00000 + 10 6PZ 0.00000 -0.00256 0.19666 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39313 + 12 7PY 0.00000 0.00000 0.00000 -0.40678 0.00000 + 13 7PZ 0.00000 -0.01057 0.48142 0.00000 0.00000 + 14 8D 0 0.00000 0.00297 -0.74566 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.47209 + 16 8D-1 0.00000 0.00000 0.00000 0.47617 0.00000 + 17 8D+2 0.00000 0.99915 0.00719 0.00000 0.00000 + 18 8D-2 0.99924 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00078 -0.08241 0.00000 0.00000 + 20 2S 0.00000 -0.00219 0.50390 0.00000 0.00000 + 21 3S 0.00000 -0.00971 0.21154 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.84523 + 23 4PY 0.00000 0.00000 0.00000 -0.83046 0.00000 + 24 4PZ 0.00000 0.00424 -0.46998 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 1.15421 + 26 5PY 0.00000 0.00000 0.00000 1.16167 0.00000 + 27 5PZ 0.00000 -0.01276 1.24768 0.00000 0.00000 + 28 6D 0 0.00000 -0.00016 -0.04077 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07363 + 30 6D-1 0.00000 0.00000 0.00000 -0.07398 0.00000 + 31 6D+2 0.00000 0.02270 -0.00351 0.00000 0.00000 + 32 6D-2 0.02267 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.37252 1.84737 2.81910 2.82062 2.90506 + 1 1 Cl 1S 0.03026 0.02598 -0.00004 0.00000 0.00000 + 2 2S 0.11113 0.18973 0.00409 0.00000 0.00000 + 3 3S 0.55495 0.58755 0.00508 0.00000 0.00000 + 4 4S -0.51218 -1.65738 -0.03253 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.01404 + 7 5PZ 0.03560 -0.03123 -0.00386 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02244 + 10 6PZ -0.27913 0.18319 0.01560 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.11391 + 13 7PZ 0.41014 1.03429 0.01830 0.00000 0.00000 + 14 8D 0 -0.71076 -0.48374 -0.01957 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.25617 + 17 8D+2 0.00016 0.00147 -0.04486 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.04489 0.00000 + 19 2 O 1S -0.02930 0.00646 -0.00109 0.00000 0.00000 + 20 2S 0.09918 -1.70711 -0.02176 0.00000 0.00000 + 21 3S 0.29740 2.72446 0.04520 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 0.00000 0.00000 0.00000 -0.06828 + 24 4PZ 0.82755 -0.16725 -0.00388 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.14019 + 27 5PZ -0.59741 1.10690 0.03089 0.00000 0.00000 + 28 6D 0 0.02838 -0.19520 0.02726 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 1.00931 + 31 6D+2 -0.00083 -0.00394 0.99962 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.99999 0.00000 + 31 32 + V V + Eigenvalues -- 2.96230 3.38669 + 1 1 Cl 1S 0.00000 -0.00709 + 2 2S 0.00000 0.11037 + 3 3S 0.00000 0.06142 + 4 4S 0.00000 -0.83734 + 5 5PX 0.01369 0.00000 + 6 5PY 0.00000 0.00000 + 7 5PZ 0.00000 -0.11920 + 8 6PX -0.02159 0.00000 + 9 6PY 0.00000 0.00000 + 10 6PZ 0.00000 0.49030 + 11 7PX -0.11342 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.44262 + 14 8D 0 0.00000 -0.54396 + 15 8D+1 0.25526 0.00000 + 16 8D-1 0.00000 0.00000 + 17 8D+2 0.00000 0.00126 + 18 8D-2 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.02705 + 20 2S 0.00000 -0.62373 + 21 3S 0.00000 1.27406 + 22 4PX -0.06870 0.00000 + 23 4PY 0.00000 0.00000 + 24 4PZ 0.00000 -0.11194 + 25 5PX 0.14004 0.00000 + 26 5PY 0.00000 0.00000 + 27 5PZ 0.00000 0.82225 + 28 6D 0 0.00000 1.06839 + 29 6D+1 1.00940 0.00000 + 30 6D-1 0.00000 0.00000 + 31 6D+2 0.00000 -0.02640 + 32 6D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08795 + 2 2S -0.31981 1.16497 + 3 3S 0.03459 -0.11929 0.26765 + 4 4S 0.04883 -0.17865 0.28321 0.33698 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07538 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00281 0.01242 -0.01446 -0.05092 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18710 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00680 -0.03061 0.03306 0.12257 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13287 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00429 -0.01761 0.02450 0.05852 0.00000 + 14 8D 0 -0.00004 0.00130 0.00150 -0.01461 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00130 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00007 0.00023 -0.00050 -0.00023 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00053 -0.00189 0.00500 0.01443 0.00000 + 20 2S -0.00156 0.00501 -0.01382 -0.02890 0.00000 + 21 3S -0.00622 0.02093 -0.04377 -0.05071 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.01544 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00612 -0.01534 0.04517 -0.03681 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.02347 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00131 -0.00022 0.01229 -0.04489 0.00000 + 28 6D 0 0.00113 -0.00375 0.00634 0.00074 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00282 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 -0.00002 0.00007 -0.00014 -0.00022 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07415 + 7 5PZ 0.00000 1.03777 + 8 6PX 0.00000 0.00000 0.46288 + 9 6PY -0.18340 0.00000 0.00000 0.45252 + 10 6PZ 0.00000 -0.09113 0.00000 0.00000 0.22237 + 11 7PX 0.00000 0.00000 0.33306 0.00000 0.00000 + 12 7PY -0.13269 0.00000 0.00000 0.33065 0.00000 + 13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524 + 14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955 + 15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000 + 16 8D-1 0.00322 0.00000 0.00000 -0.00832 0.00000 + 17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932 + 20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864 + 21 3S 0.00000 0.00237 0.00000 0.00000 0.00599 + 22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000 + 23 4PY 0.02130 0.00000 0.00000 -0.05990 0.00000 + 24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084 + 25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000 + 26 5PY 0.01693 0.00000 0.00000 -0.04726 0.00000 + 27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638 + 28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427 + 29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000 + 30 6D-1 -0.00334 0.00000 0.00000 0.00817 0.00000 + 31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.24147 + 12 7PY 0.00000 0.24323 + 13 7PZ 0.00000 0.00000 0.03399 + 14 8D 0 0.00000 0.00000 -0.01431 0.00759 + 15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302 + 16 8D-1 0.00000 -0.00413 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000 + 20 2S 0.00000 0.00000 0.00627 0.01231 0.00000 + 21 3S 0.00000 0.00000 0.01651 0.00851 0.00000 + 22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689 + 23 4PY 0.00000 -0.07154 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000 + 25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667 + 26 5PY 0.00000 -0.05297 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000 + 28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000 + 29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109 + 30 6D-1 0.00000 0.00514 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00249 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00011 0.00000 1.04663 + 20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042 + 21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY -0.03221 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY -0.02125 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924 + 28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 -0.00115 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.34433 + 22 4PX 0.00000 0.45117 + 23 4PY 0.00000 0.00000 0.48231 + 24 4PZ -0.08608 0.00000 0.00000 0.23579 + 25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884 + 26 5PY 0.00000 0.00000 0.32132 0.00000 0.00000 + 27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000 + 28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000 + 29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895 + 30 6D-1 0.00000 0.00000 0.01309 0.00000 0.00000 + 31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.21419 + 27 5PZ 0.00000 0.10728 + 28 6D 0 0.00000 0.01044 0.00119 + 29 6D+1 0.00000 0.00000 0.00000 0.00053 + 30 6D-1 0.00856 0.00000 0.00000 0.00000 0.00057 + 31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08795 + 2 2S -0.31981 1.16497 + 3 3S 0.03459 -0.11929 0.26765 + 4 4S 0.04883 -0.17865 0.28321 0.33698 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07538 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00281 0.01242 -0.01446 -0.05092 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18710 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00680 -0.03061 0.03306 0.12257 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13287 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00429 -0.01761 0.02450 0.05852 0.00000 + 14 8D 0 -0.00004 0.00130 0.00150 -0.01461 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00130 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00007 0.00023 -0.00050 -0.00023 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00053 -0.00189 0.00500 0.01443 0.00000 + 20 2S -0.00156 0.00501 -0.01382 -0.02890 0.00000 + 21 3S -0.00622 0.02093 -0.04377 -0.05071 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.01544 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00612 -0.01534 0.04517 -0.03681 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.02347 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00131 -0.00022 0.01229 -0.04489 0.00000 + 28 6D 0 0.00113 -0.00375 0.00634 0.00074 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00282 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 -0.00002 0.00007 -0.00014 -0.00022 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.06636 + 7 5PZ 0.00000 1.03777 + 8 6PX 0.00000 0.00000 0.46288 + 9 6PY -0.16332 0.00000 0.00000 0.40075 + 10 6PZ 0.00000 -0.09113 0.00000 0.00000 0.22237 + 11 7PX 0.00000 0.00000 0.33306 0.00000 0.00000 + 12 7PY -0.11467 0.00000 0.00000 0.28419 0.00000 + 13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524 + 14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955 + 15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000 + 16 8D-1 0.00687 0.00000 0.00000 -0.01773 0.00000 + 17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932 + 20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864 + 21 3S 0.00000 0.00237 0.00000 0.00000 0.00599 + 22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000 + 23 4PY -0.03854 0.00000 0.00000 0.09444 0.00000 + 24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084 + 25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000 + 26 5PY -0.02314 0.00000 0.00000 0.05611 0.00000 + 27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638 + 28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427 + 29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000 + 30 6D-1 -0.00468 0.00000 0.00000 0.01164 0.00000 + 31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.24147 + 12 7PY 0.00000 0.20153 + 13 7PZ 0.00000 0.00000 0.03399 + 14 8D 0 0.00000 0.00000 -0.01431 0.00759 + 15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302 + 16 8D-1 0.00000 -0.01257 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000 + 20 2S 0.00000 0.00000 0.00627 0.01231 0.00000 + 21 3S 0.00000 0.00000 0.01651 0.00851 0.00000 + 22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689 + 23 4PY 0.00000 0.06697 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000 + 25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667 + 26 5PY 0.00000 0.03979 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000 + 28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000 + 29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109 + 30 6D-1 0.00000 0.00825 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00078 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00011 0.00000 1.04663 + 20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042 + 21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY -0.00418 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY -0.00248 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924 + 28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 -0.00051 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.34433 + 22 4PX 0.00000 0.45117 + 23 4PY 0.00000 0.00000 0.02226 + 24 4PZ -0.08608 0.00000 0.00000 0.23579 + 25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884 + 26 5PY 0.00000 0.00000 0.01322 0.00000 0.00000 + 27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000 + 28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000 + 29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895 + 30 6D-1 0.00000 0.00000 0.00274 0.00000 0.00000 + 31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.00786 + 27 5PZ 0.00000 0.10728 + 28 6D 0 0.00000 0.01044 0.00119 + 29 6D+1 0.00000 0.00000 0.00000 0.00053 + 30 6D-1 0.00163 0.00000 0.00000 0.00000 0.00034 + 31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17591 + 2 2S -0.17669 2.32993 + 3 3S -0.00363 -0.03948 0.53530 + 4 4S 0.00452 -0.10990 0.47783 0.67396 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.15075 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12730 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02380 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00004 0.00070 0.00000 + 20 2S 0.00000 0.00001 -0.00140 -0.00872 0.00000 + 21 3S -0.00005 0.00141 -0.01588 -0.03354 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 -0.00007 0.00668 -0.00814 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00077 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00004 -0.00005 0.00958 -0.04086 0.00000 + 28 6D 0 0.00000 -0.00003 0.00115 0.00009 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.14051 + 7 5PZ 0.00000 2.07555 + 8 6PX 0.00000 0.00000 0.92577 + 9 6PY -0.11795 0.00000 0.00000 0.85327 + 10 6PZ 0.00000 -0.06200 0.00000 0.00000 0.44474 + 11 7PX 0.00000 0.00000 0.41258 0.00000 0.00000 + 12 7PY -0.02215 0.00000 0.00000 0.38082 0.00000 + 13 7PZ 0.00000 -0.00632 0.00000 0.00000 0.10560 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 + 20 2S 0.00000 -0.00005 0.00000 0.00000 0.00399 + 21 3S 0.00000 -0.00012 0.00000 0.00000 -0.00290 + 22 4PX 0.00000 0.00000 -0.00228 0.00000 0.00000 + 23 4PY -0.00001 0.00000 0.00000 0.00086 0.00000 + 24 4PZ 0.00000 -0.00090 0.00000 0.00000 0.05890 + 25 5PX 0.00000 0.00000 -0.02009 0.00000 0.00000 + 26 5PY -0.00010 0.00000 0.00000 0.00139 0.00000 + 27 5PZ 0.00000 -0.00709 0.00000 0.00000 0.10733 + 28 6D 0 0.00000 -0.00012 0.00000 0.00000 0.00426 + 29 6D+1 0.00000 0.00000 0.00075 0.00000 0.00000 + 30 6D-1 -0.00001 0.00000 0.00000 0.00107 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.48294 + 12 7PY 0.00000 0.44476 + 13 7PZ 0.00000 0.00000 0.06799 + 14 8D 0 0.00000 0.00000 0.00000 0.01518 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00049 -0.00023 0.00000 + 20 2S 0.00000 0.00000 -0.00440 0.00403 0.00000 + 21 3S 0.00000 0.00000 -0.01865 0.00356 0.00000 + 22 4PX -0.01079 0.00000 0.00000 0.00000 0.00502 + 23 4PY 0.00000 -0.00040 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.02222 0.01496 0.00000 + 25 5PX -0.04848 0.00000 0.00000 0.00000 0.01176 + 26 5PY 0.00000 -0.00480 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.03506 0.00921 0.00000 + 28 6D 0 0.00000 0.00000 0.00025 0.00108 0.00000 + 29 6D+1 0.00061 0.00000 0.00000 0.00000 0.00030 + 30 6D-1 0.00000 0.00099 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00328 + 17 8D+2 0.00000 0.00001 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 2.09327 + 20 2S 0.00000 0.00000 0.00000 -0.04471 0.50084 + 21 3S 0.00000 0.00000 0.00000 -0.05025 0.45997 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00247 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00523 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00023 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.68866 + 22 4PX 0.00000 0.90234 + 23 4PY 0.00000 0.00000 0.50456 + 24 4PZ 0.00000 0.00000 0.00000 0.47157 + 25 5PX 0.00000 0.32765 0.00000 0.00000 0.47768 + 26 5PY 0.00000 0.00000 0.16770 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.15851 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.22205 + 27 5PZ 0.00000 0.21456 + 28 6D 0 0.00000 0.00000 0.00239 + 29 6D+1 0.00000 0.00000 0.00000 0.00106 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00091 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00512 1.00256 1.00256 0.00000 + 3 3S 0.97016 0.48508 0.48508 0.00000 + 4 4S 0.95593 0.47797 0.47797 0.00000 + 5 5PX 2.00043 1.00021 1.00021 0.00000 + 6 5PY 2.00029 1.00016 1.00013 0.00003 + 7 5PZ 1.99895 0.99948 0.99948 0.00000 + 8 6PX 1.18943 0.59471 0.59471 0.00000 + 9 6PY 1.11945 0.58648 0.53297 0.05351 + 10 6PZ 0.65972 0.32986 0.32986 0.00000 + 11 7PX 0.81307 0.40653 0.40653 0.00000 + 12 7PY 0.79922 0.41096 0.38826 0.02270 + 13 7PZ 0.20224 0.10112 0.10112 0.00000 + 14 8D 0 0.04781 0.02391 0.02391 0.00000 + 15 8D+1 0.02312 0.01156 0.01156 0.00000 + 16 8D-1 0.01121 0.00953 0.00169 0.00784 + 17 8D+2 0.00001 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 1.99911 0.99955 0.99955 0.00000 + 20 2S 0.90956 0.45478 0.45478 0.00000 + 21 3S 1.03220 0.51610 0.51610 0.00000 + 22 4PX 1.22195 0.61098 0.61098 0.00000 + 23 4PY 0.67519 0.63779 0.03740 0.60040 + 24 4PZ 0.72373 0.36186 0.36186 0.00000 + 25 5PX 0.74929 0.37465 0.37465 0.00000 + 26 5PY 0.39146 0.35355 0.03792 0.31563 + 27 5PZ 0.48629 0.24315 0.24315 0.00000 + 28 6D 0 0.00907 0.00453 0.00453 0.00000 + 29 6D+1 0.00271 0.00136 0.00136 0.00000 + 30 6D-1 0.00318 0.00154 0.00164 -0.00010 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.710100 0.086146 + 2 O 0.086146 8.117607 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.143648 -0.059574 + 2 O -0.059574 0.975500 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.203753 0.084074 + 2 O -0.203753 0.915926 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.203753 0.084074 + 2 O -0.203753 0.915926 + Electronic spatial extent (au): = 88.0028 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.9067 Tot= 0.9067 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.1000 YY= -16.9837 ZZ= -17.0067 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7365 YY= 0.3798 ZZ= 0.3568 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2811 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7207 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5361 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.3269 YYYY= -16.1029 ZZZZ= -66.3844 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.5716 XXZZ= -15.3026 YYZZ= -13.7434 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.518827533427D+01 E-N=-1.362187797294D+03 KE= 5.344313237066D+02 + Symmetry A1 KE= 4.349216187691D+02 + Symmetry A2 KE= 8.584306791405D-37 + Symmetry B1 KE= 5.103778496374D+01 + Symmetry B2 KE= 4.847191997372D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.906043 137.133498 + 2 O -20.698704 29.214742 + 3 O -10.630936 21.792617 + 4 O -8.099117 20.619104 + 5 O -8.095816 20.650249 + 6 O -8.092931 20.655004 + 7 O -1.469581 2.833835 + 8 O -1.063521 3.299778 + 9 O -0.727155 2.244931 + 10 O -0.661346 2.567236 + 11 O -0.652625 2.227131 + 12 O -0.479910 2.618958 + 13 O -0.455293 2.717158 + 14 V 0.136161 2.446514 + 15 V 0.696193 3.590506 + 16 V 0.716813 3.050260 + 17 V 0.724439 3.039664 + 18 V 0.781748 3.488142 + 19 V 0.885589 2.528913 + 20 V 0.908254 2.535133 + 21 V 0.928947 2.098852 + 22 V 0.928954 2.098988 + 23 V 1.079442 2.838844 + 24 V 1.190107 3.160547 + 25 V 1.235280 3.240646 + 26 V 1.372516 3.952213 + 27 V 1.847366 3.864677 + 28 V 2.819099 4.152602 + 29 V 2.820616 4.151819 + 30 V 2.905062 4.312056 + 31 V 2.962302 4.311978 + 32 V 3.386694 5.237974 + Total kinetic energy from orbitals= 5.371484821144D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.309950 0.541884 -0.231935 + 2 Atom -1.820725 3.641303 -1.820578 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3099 -16.222 -5.788 -5.411 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -0.2319 -12.139 -4.331 -4.049 0.0000 0.0000 1.0000 + Bcc 0.5419 28.361 10.120 9.460 0.0000 1.0000 0.0000 + + Baa -1.8207 131.746 47.010 43.946 1.0000 0.0000 0.0000 + 2 O(17) Bbb -1.8206 131.736 47.007 43.942 0.0000 0.0000 1.0000 + Bcc 3.6413 -263.482 -94.017 -87.888 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1O1(2)\LOOS\25-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\ + \Version=ES64L-G09RevD.01\HF=-534.2511258\MP2=-534.5396872\MP3=-534.55 + 76949\PUHF=-534.2511258\PMP2-0=-534.5396872\MP4SDQ=-534.5633051\CCSD=- + 534.5664431\CCSD(T)=-534.5741073\RMSD=9.848e-09\PG=C*V [C*(O1Cl1)]\\@ + + + Everything starts as somebody's daydream. + -- Larry Niven + Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:54:41 2019. diff --git a/Ref/Molecules/g09/F2.inp b/Ref/Molecules/g09/F2.inp deleted file mode 100644 index c008e10..0000000 --- a/Ref/Molecules/g09/F2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -F -F,1,FF - -FF=1.38792514 diff --git a/Ref/Molecules/g09/F2.out b/Ref/Molecules/g09/F2.out new file mode 100644 index 0000000..b390e26 --- /dev/null +++ b/Ref/Molecules/g09/F2.out @@ -0,0 +1,1240 @@ + Entering Gaussian System, Link 0=g09 + Input=F2.inp + Output=F2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39896.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39897. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:54:41 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + F 1 FF + Variables: + FF 1.38793 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 19 + AtmWgt= 18.9984033 18.9984033 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.6288670 + AtZNuc= 9.0000000 9.0000000 + Leave Link 101 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.387925 + --------------------------------------------------------------------- + Stoichiometry F2 + Framework group D*H[C*(F.F)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.693963 + 2 9 0 0.000000 0.000000 -0.693963 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 + Leave Link 202 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 30.8830445249 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 8.41D-02 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -198.638100863033 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) + (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941641. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -198.671844302704 + DIIS: error= 7.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -198.671844302704 IErMin= 1 ErrMin= 7.05D-02 + ErrMax= 7.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 5.74D-02 + IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.766 Goal= None Shift= 0.000 + GapD= 0.766 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.67D-03 MaxDP=1.75D-02 OVMax= 1.78D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -198.687053982500 Delta-E= -0.015209679796 Rises=F Damp=F + DIIS: error= 7.36D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -198.687053982500 IErMin= 2 ErrMin= 7.36D-03 + ErrMax= 7.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-04 BMatP= 5.74D-02 + IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-02 + Coeff-Com: -0.105D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.968D-02 0.101D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=5.75D-04 MaxDP=5.57D-03 DE=-1.52D-02 OVMax= 5.69D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -198.687561693352 Delta-E= -0.000507710851 Rises=F Damp=F + DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -198.687561693352 IErMin= 3 ErrMin= 1.29D-03 + ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 7.61D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 + Coeff-Com: -0.174D-01 0.770D-01 0.940D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.172D-01 0.760D-01 0.941D+00 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=1.65D-04 MaxDP=1.27D-03 DE=-5.08D-04 OVMax= 1.10D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -198.687593330201 Delta-E= -0.000031636849 Rises=F Damp=F + DIIS: error= 4.99D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -198.687593330201 IErMin= 4 ErrMin= 4.99D-04 + ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 4.92D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 + Coeff-Com: 0.323D-04-0.348D-01 0.698D-01 0.965D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.321D-04-0.346D-01 0.694D-01 0.965D+00 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=3.34D-04 DE=-3.16D-05 OVMax= 3.61D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -198.687594939566 Delta-E= -0.000001609366 Rises=F Damp=F + DIIS: error= 4.12D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -198.687594939566 IErMin= 5 ErrMin= 4.12D-05 + ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 2.29D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00 + Coeff: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=5.28D-06 MaxDP=4.26D-05 DE=-1.61D-06 OVMax= 3.50D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -198.687594973512 Delta-E= -0.000000033946 Rises=F Damp=F + DIIS: error= 5.13D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -198.687594973512 IErMin= 6 ErrMin= 5.13D-06 + ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 4.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01 + Coeff: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=8.22D-07 MaxDP=5.91D-06 DE=-3.39D-08 OVMax= 9.91D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -198.687594974289 Delta-E= -0.000000000777 Rises=F Damp=F + DIIS: error= 4.12D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -198.687594974289 IErMin= 7 ErrMin= 4.12D-07 + ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 7.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00 + Coeff: 0.131D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=7.73D-08 MaxDP=6.46D-07 DE=-7.77D-10 OVMax= 1.17D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -198.687594974297 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 5.02D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -198.687594974297 IErMin= 8 ErrMin= 5.02D-08 + ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-14 BMatP= 7.08D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01 + Coeff-Com: -0.267D+00 0.122D+01 + Coeff: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01 + Coeff: -0.267D+00 0.122D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=4.17D-08 DE=-7.30D-12 OVMax= 1.21D-07 + + SCF Done: E(ROHF) = -198.687594974 A.U. after 8 cycles + NFock= 8 Conv=0.61D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.986024945361D+02 PE=-5.380889577361D+02 EE= 1.099158237008D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.57D-05 + Largest core mixing into a valence orbital is 3.12D-05 + Largest valence mixing into a core orbital is 5.57D-05 + Largest core mixing into a valence orbital is 3.12D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2703075662D-15 + Leave Link 801 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33372616 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 51324 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1506775 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33372616 + LASXX= 6117 LTotXX= 6117 LenRXX= 10204 + LTotAB= 4087 MaxLAS= 51324 LenRXY= 0 + NonZer= 16321 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1503320 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1059276295D-01 E2= -0.5053537485D-01 + alpha-beta T2 = 0.6907793047D-01 E2= -0.2902182323D+00 + beta-beta T2 = 0.1059276295D-01 E2= -0.5053537485D-01 + ANorm= 0.1044156816D+01 + E2 = -0.3912889820D+00 EUMP2 = -0.19907888395630D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19868759497D+03 E(PMP2)= -0.19907888396D+03 + Leave Link 804 at Mon Mar 25 23:54:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.84380142D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5536941D-02 conv= 1.00D-05. + RLE energy= -0.3851468765 + E3= -0.21979578D-02 EROMP3= -0.19908108191D+03 + E4(SDQ)= -0.66637276D-02 ROMP4(SDQ)= -0.19908774564D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38504893 E(Corr)= -199.07264390 + NORM(A)= 0.10419097D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8552718D-01 conv= 1.00D-05. + RLE energy= -0.3856299009 + DE(Corr)= -0.38701816 E(CORR)= -199.07461314 Delta=-1.97D-03 + NORM(A)= 0.10420768D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9845974D-01 conv= 1.00D-05. + RLE energy= -0.3912176547 + DE(Corr)= -0.38966458 E(CORR)= -199.07725955 Delta=-2.65D-03 + NORM(A)= 0.10444379D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1577000D-01 conv= 1.00D-05. + RLE energy= -0.4002639621 + DE(Corr)= -0.39246663 E(CORR)= -199.08006160 Delta=-2.80D-03 + NORM(A)= 0.10512356D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0004865D-02 conv= 1.00D-05. + RLE energy= -0.3995026376 + DE(Corr)= -0.40043285 E(CORR)= -199.08802783 Delta=-7.97D-03 + NORM(A)= 0.10506476D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4261496D-02 conv= 1.00D-05. + RLE energy= -0.3999791277 + DE(Corr)= -0.39951317 E(CORR)= -199.08710814 Delta= 9.20D-04 + NORM(A)= 0.10511488D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5743971D-03 conv= 1.00D-05. + RLE energy= -0.3999904534 + DE(Corr)= -0.39999301 E(CORR)= -199.08758798 Delta=-4.80D-04 + NORM(A)= 0.10511639D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9476298D-04 conv= 1.00D-05. + RLE energy= -0.3999922775 + DE(Corr)= -0.39999283 E(CORR)= -199.08758781 Delta= 1.77D-07 + NORM(A)= 0.10511627D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5187883D-04 conv= 1.00D-05. + RLE energy= -0.3999923921 + DE(Corr)= -0.39999234 E(CORR)= -199.08758732 Delta= 4.90D-07 + NORM(A)= 0.10511630D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.5623070D-05 conv= 1.00D-05. + RLE energy= -0.3999928627 + DE(Corr)= -0.39999243 E(CORR)= -199.08758741 Delta=-9.09D-08 + NORM(A)= 0.10511632D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1661630D-05 conv= 1.00D-05. + RLE energy= -0.3999928686 + DE(Corr)= -0.39999276 E(CORR)= -199.08758774 Delta=-3.32D-07 + NORM(A)= 0.10511633D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1125023D-06 conv= 1.00D-05. + RLE energy= -0.3999927792 + DE(Corr)= -0.39999278 E(CORR)= -199.08758775 Delta=-1.48D-08 + NORM(A)= 0.10511632D+01 + CI/CC converged in 12 iterations to DelEn=-1.48D-08 Conv= 1.00D-07 ErrA1= 2.11D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 10 10 -0.174750D+00 + Largest amplitude= 1.75D-01 + Time for triples= 5.97 seconds. + T4(CCSD)= -0.89344109D-02 + T5(CCSD)= 0.46915749D-03 + CCSD(T)= -0.19909605301D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) + Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) + (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193 + Alpha occ. eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797 + Alpha virt. eigenvalues -- 0.11569 1.31296 1.31296 1.34585 1.49659 + Alpha virt. eigenvalues -- 1.49659 1.57155 1.83021 2.32718 3.46857 + Alpha virt. eigenvalues -- 3.64358 3.64358 3.87016 3.87016 3.93157 + Alpha virt. eigenvalues -- 3.93157 4.19383 4.19383 5.06006 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O + Eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193 + 1 1 F 1S 0.70506 0.70512 -0.15806 -0.16950 0.00000 + 2 2S 0.00996 0.01032 0.34172 0.37582 0.00000 + 3 3S -0.00150 -0.00297 0.35072 0.43313 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47110 + 6 4PZ -0.00079 -0.00059 -0.07190 0.06226 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.30003 + 9 5PZ 0.00025 0.00125 -0.03332 0.02079 0.00000 + 10 6D 0 -0.00025 -0.00039 0.01258 -0.00392 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01199 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.70506 -0.70512 -0.15806 0.16950 0.00000 + 16 2S 0.00996 -0.01032 0.34172 -0.37582 0.00000 + 17 3S -0.00150 0.00297 0.35072 -0.43313 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.47110 + 20 4PZ 0.00079 -0.00059 0.07190 0.06226 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.30003 + 23 5PZ -0.00025 0.00125 0.03332 0.02079 0.00000 + 24 6D 0 -0.00025 0.00039 0.01258 0.00392 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01199 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797 0.11569 + 1 1 F 1S 0.00000 -0.03668 0.00000 0.00000 0.05242 + 2 2S 0.00000 0.09173 0.00000 0.00000 -0.11986 + 3 3S 0.00000 0.14745 0.00000 0.00000 -0.30464 + 4 4PX 0.47110 0.00000 0.51610 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.51610 0.00000 + 6 4PZ 0.00000 0.44624 0.00000 0.00000 0.50395 + 7 5PX 0.30003 0.00000 0.34805 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.34805 0.00000 + 9 5PZ 0.00000 0.29107 0.00000 0.00000 0.57862 + 10 6D 0 0.00000 -0.02665 0.00000 0.00000 0.01054 + 11 6D+1 -0.01199 0.00000 -0.00038 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 -0.00038 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 -0.03668 0.00000 0.00000 -0.05242 + 16 2S 0.00000 0.09173 0.00000 0.00000 0.11986 + 17 3S 0.00000 0.14745 0.00000 0.00000 0.30464 + 18 4PX 0.47110 0.00000 -0.51610 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.51610 0.00000 + 20 4PZ 0.00000 -0.44624 0.00000 0.00000 0.50395 + 21 5PX 0.30003 0.00000 -0.34805 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 -0.34805 0.00000 + 23 5PZ 0.00000 -0.29107 0.00000 0.00000 0.57862 + 24 6D 0 0.00000 -0.02665 0.00000 0.00000 -0.01054 + 25 6D+1 0.01199 0.00000 -0.00038 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00038 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 1.31296 1.31296 1.34585 1.49659 1.49659 + 1 1 F 1S 0.00000 0.00000 0.04231 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.22693 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.26667 0.00000 0.00000 + 4 4PX 0.00000 0.65770 0.00000 0.00000 -0.63617 + 5 4PY 0.65770 0.00000 0.00000 -0.63617 0.00000 + 6 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000 + 7 5PX 0.00000 -0.64274 0.00000 0.00000 0.91125 + 8 5PY -0.64274 0.00000 0.00000 0.91125 0.00000 + 9 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.00799 0.00000 0.00000 + 11 6D+1 0.00000 0.01241 0.00000 0.00000 0.03150 + 12 6D-1 0.01241 0.00000 0.00000 0.03150 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 -0.04231 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.22693 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.26667 0.00000 0.00000 + 18 4PX 0.00000 0.65770 0.00000 0.00000 0.63617 + 19 4PY 0.65770 0.00000 0.00000 0.63617 0.00000 + 20 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000 + 21 5PX 0.00000 -0.64274 0.00000 0.00000 -0.91125 + 22 5PY -0.64274 0.00000 0.00000 -0.91125 0.00000 + 23 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00799 0.00000 0.00000 + 25 6D+1 0.00000 -0.01241 0.00000 0.00000 0.03150 + 26 6D-1 -0.01241 0.00000 0.00000 0.03150 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (SGG)--V (SGG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 1.57155 1.83021 2.32718 3.46857 3.64358 + 1 1 F 1S 0.03621 -0.05651 0.01194 0.01082 0.00000 + 2 2S -0.63154 0.90590 -1.23536 -0.04051 0.00000 + 3 3S 0.71506 -0.69164 1.89602 -0.01868 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.02329 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.54735 -0.44751 0.14999 0.13193 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.06904 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.60304 0.38037 -0.94145 -0.05071 0.00000 + 10 6D 0 0.04441 0.07731 -0.10115 0.67037 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.69628 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.03621 -0.05651 -0.01194 0.01082 0.00000 + 16 2S -0.63154 0.90590 1.23536 -0.04051 0.00000 + 17 3S 0.71506 -0.69164 -1.89602 -0.01868 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 -0.02329 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.54735 0.44751 0.14999 -0.13193 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.06904 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.60304 -0.38037 -0.94145 0.05071 0.00000 + 24 6D 0 0.04441 0.07731 0.10115 0.67037 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.69628 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- + Eigenvalues -- 3.64358 3.87016 3.87016 3.93157 3.93157 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.02329 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.06904 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.69628 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.70586 0.00000 0.70837 0.00000 + 14 6D-2 0.00000 0.00000 0.70586 0.00000 0.70837 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.02329 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.06904 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.69628 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.70586 0.00000 -0.70837 0.00000 + 28 6D-2 0.00000 0.00000 0.70586 0.00000 -0.70837 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 4.19383 4.19383 5.06006 + 1 1 F 1S 0.00000 0.00000 -0.02331 + 2 2S 0.00000 0.00000 -0.47230 + 3 3S 0.00000 0.00000 0.99057 + 4 4PX 0.06279 0.00000 0.00000 + 5 4PY 0.00000 0.06279 0.00000 + 6 4PZ 0.00000 0.00000 0.05484 + 7 5PX -0.14596 0.00000 0.00000 + 8 5PY 0.00000 -0.14596 0.00000 + 9 5PZ 0.00000 0.00000 -0.70595 + 10 6D 0 0.00000 0.00000 0.79450 + 11 6D+1 0.72399 0.00000 0.00000 + 12 6D-1 0.00000 0.72399 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.02331 + 16 2S 0.00000 0.00000 0.47230 + 17 3S 0.00000 0.00000 -0.99057 + 18 4PX -0.06279 0.00000 0.00000 + 19 4PY 0.00000 -0.06279 0.00000 + 20 4PZ 0.00000 0.00000 0.05484 + 21 5PX 0.14596 0.00000 0.00000 + 22 5PY 0.00000 0.14596 0.00000 + 23 5PZ 0.00000 0.00000 -0.70595 + 24 6D 0 0.00000 0.00000 -0.79450 + 25 6D+1 0.72399 0.00000 0.00000 + 26 6D-1 0.00000 0.72399 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04936 + 2 2S -0.10678 0.26663 + 3 3S -0.13741 0.29611 0.33236 + 4 4PX 0.00000 0.00000 0.00000 0.48829 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48829 + 6 4PZ -0.01653 0.03975 0.06755 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32097 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32097 + 9 5PZ -0.00787 0.02314 0.04023 0.00000 0.00000 + 10 6D 0 -0.00079 0.00037 -0.00122 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00585 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00585 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00248 0.00607 0.01361 0.00000 0.00000 + 16 2S 0.00607 -0.01606 -0.02940 0.00000 0.00000 + 17 3S 0.01361 -0.02940 -0.04287 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.04441 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.04441 + 20 4PZ -0.00541 0.00704 -0.01361 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.03828 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.03828 + 23 5PZ 0.00259 -0.00749 -0.02223 0.00000 0.00000 + 24 6D 0 -0.00158 0.00333 0.00218 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00545 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00545 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.20818 + 7 5PX 0.00000 0.21116 + 8 5PY 0.00000 0.00000 0.21116 + 9 5PZ 0.13358 0.00000 0.00000 0.08626 + 10 6D 0 -0.01304 0.00000 0.00000 -0.00826 0.00088 + 11 6D+1 0.00000 -0.00373 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00373 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00541 0.00000 0.00000 -0.00259 -0.00158 + 16 2S -0.00704 0.00000 0.00000 0.00749 0.00333 + 17 3S 0.01361 0.00000 0.00000 0.02223 0.00218 + 18 4PX 0.00000 -0.03828 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.03828 0.00000 0.00000 + 20 4PZ -0.20043 0.00000 0.00000 -0.13099 0.01255 + 21 5PX 0.00000 -0.03112 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.03112 0.00000 0.00000 + 23 5PZ -0.13099 0.00000 0.00000 -0.08540 0.00809 + 24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085 + 25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00014 + 12 6D-1 0.00000 0.00014 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741 + 18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079 + 25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.26663 + 17 3S 0.29611 0.33236 + 18 4PX 0.00000 0.00000 0.48829 + 19 4PY 0.00000 0.00000 0.00000 0.48829 + 20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818 + 21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000 + 23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358 + 24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304 + 25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21116 + 22 5PY 0.00000 0.21116 + 23 5PZ 0.00000 0.00000 0.08626 + 24 6D 0 0.00000 0.00000 0.00826 0.00088 + 25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014 + 26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00014 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04936 + 2 2S -0.10678 0.26663 + 3 3S -0.13741 0.29611 0.33236 + 4 4PX 0.00000 0.00000 0.00000 0.48829 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48829 + 6 4PZ -0.01653 0.03975 0.06755 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32097 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32097 + 9 5PZ -0.00787 0.02314 0.04023 0.00000 0.00000 + 10 6D 0 -0.00079 0.00037 -0.00122 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00585 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00585 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00248 0.00607 0.01361 0.00000 0.00000 + 16 2S 0.00607 -0.01606 -0.02940 0.00000 0.00000 + 17 3S 0.01361 -0.02940 -0.04287 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.04441 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.04441 + 20 4PZ -0.00541 0.00704 -0.01361 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.03828 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.03828 + 23 5PZ 0.00259 -0.00749 -0.02223 0.00000 0.00000 + 24 6D 0 -0.00158 0.00333 0.00218 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00545 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00545 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.20818 + 7 5PX 0.00000 0.21116 + 8 5PY 0.00000 0.00000 0.21116 + 9 5PZ 0.13358 0.00000 0.00000 0.08626 + 10 6D 0 -0.01304 0.00000 0.00000 -0.00826 0.00088 + 11 6D+1 0.00000 -0.00373 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00373 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00541 0.00000 0.00000 -0.00259 -0.00158 + 16 2S -0.00704 0.00000 0.00000 0.00749 0.00333 + 17 3S 0.01361 0.00000 0.00000 0.02223 0.00218 + 18 4PX 0.00000 -0.03828 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.03828 0.00000 0.00000 + 20 4PZ -0.20043 0.00000 0.00000 -0.13099 0.01255 + 21 5PX 0.00000 -0.03112 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.03112 0.00000 0.00000 + 23 5PZ -0.13099 0.00000 0.00000 -0.08540 0.00809 + 24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085 + 25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00014 + 12 6D-1 0.00000 0.00014 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741 + 18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079 + 25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.26663 + 17 3S 0.29611 0.33236 + 18 4PX 0.00000 0.00000 0.48829 + 19 4PY 0.00000 0.00000 0.00000 0.48829 + 20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818 + 21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000 + 23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358 + 24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304 + 25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21116 + 22 5PY 0.00000 0.21116 + 23 5PZ 0.00000 0.00000 0.08626 + 24 6D 0 0.00000 0.00000 0.00826 0.00088 + 25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014 + 26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00014 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09871 + 2 2S -0.04941 0.53326 + 3 3S -0.05085 0.46756 0.66472 + 4 4PX 0.00000 0.00000 0.00000 0.97659 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.97659 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31478 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31478 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00038 0.00000 0.00000 + 16 2S 0.00000 -0.00041 -0.00602 0.00000 0.00000 + 17 3S 0.00038 -0.00602 -0.02244 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00048 + 20 4PZ -0.00001 0.00035 -0.00286 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00543 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00543 + 23 5PZ 0.00026 -0.00422 -0.02050 0.00000 0.00000 + 24 6D 0 0.00000 0.00024 0.00034 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00015 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.41636 + 7 5PX 0.00000 0.42232 + 8 5PY 0.00000 0.00000 0.42232 + 9 5PZ 0.13100 0.00000 0.00000 0.17253 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00177 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00001 0.00000 0.00000 0.00026 0.00000 + 16 2S 0.00035 0.00000 0.00000 -0.00422 0.00024 + 17 3S -0.00286 0.00000 0.00000 -0.02050 0.00034 + 18 4PX 0.00000 -0.00543 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00543 0.00000 0.00000 + 20 4PZ 0.01853 0.00000 0.00000 0.05307 0.00166 + 21 5PX 0.00000 -0.01886 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.01886 0.00000 0.00000 + 23 5PZ 0.05307 0.00000 0.00000 0.07183 0.00149 + 24 6D 0 0.00166 0.00000 0.00000 0.00149 0.00017 + 25 6D+1 0.00000 0.00057 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00057 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00029 + 12 6D-1 0.00000 0.00029 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09871 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04941 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05085 + 18 4PX 0.00015 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00015 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00057 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00057 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.53326 + 17 3S 0.46756 0.66472 + 18 4PX 0.00000 0.00000 0.97659 + 19 4PY 0.00000 0.00000 0.00000 0.97659 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41636 + 21 5PX 0.00000 0.00000 0.31478 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.31478 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13100 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.42232 + 22 5PY 0.00000 0.42232 + 23 5PZ 0.00000 0.00000 0.17253 + 24 6D 0 0.00000 0.00000 0.00000 0.00177 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00029 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00029 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99909 0.99954 0.99954 0.00000 + 2 2S 0.94136 0.47068 0.47068 0.00000 + 3 3S 1.03033 0.51516 0.51516 0.00000 + 4 4PX 1.28560 0.64280 0.64280 0.00000 + 5 4PY 1.28560 0.64280 0.64280 0.00000 + 6 4PZ 0.61811 0.30906 0.30906 0.00000 + 7 5PX 0.71338 0.35669 0.35669 0.00000 + 8 5PY 0.71338 0.35669 0.35669 0.00000 + 9 5PZ 0.40544 0.20272 0.20272 0.00000 + 10 6D 0 0.00567 0.00284 0.00284 0.00000 + 11 6D+1 0.00102 0.00051 0.00051 0.00000 + 12 6D-1 0.00102 0.00051 0.00051 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 1.99909 0.99954 0.99954 0.00000 + 16 2S 0.94136 0.47068 0.47068 0.00000 + 17 3S 1.03033 0.51516 0.51516 0.00000 + 18 4PX 1.28560 0.64280 0.64280 0.00000 + 19 4PY 1.28560 0.64280 0.64280 0.00000 + 20 4PZ 0.61811 0.30906 0.30906 0.00000 + 21 5PX 0.71338 0.35669 0.35669 0.00000 + 22 5PY 0.71338 0.35669 0.35669 0.00000 + 23 5PZ 0.40544 0.20272 0.20272 0.00000 + 24 6D 0 0.00567 0.00284 0.00284 0.00000 + 25 6D+1 0.00102 0.00051 0.00051 0.00000 + 26 6D-1 0.00102 0.00051 0.00051 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 8.941432 0.058568 + 2 F 0.058568 8.941432 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Electronic spatial extent (au): = 51.3896 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.3475 YY= -9.3475 ZZ= -8.7892 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1861 YY= -0.1861 ZZ= 0.3722 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.9290 YYYY= -4.9290 ZZZZ= -27.9153 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6430 XXZZ= -6.1274 YYZZ= -6.1274 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.088304452486D+01 E-N=-5.380889578920D+02 KE= 1.986024945361D+02 + Symmetry AG KE= 8.814814746713D+01 + Symmetry B1G KE= 2.370562085780D-35 + Symmetry B2G KE= 7.364857832530D+00 + Symmetry B3G KE= 7.364857832530D+00 + Symmetry AU KE= 4.536761601291D-35 + Symmetry B1U KE= 8.335794405753D+01 + Symmetry B2U KE= 6.183343673183D+00 + Symmetry B3U KE= 6.183343673183D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -26.430318 37.256054 + 2 (SGU)--O -26.430060 37.257764 + 3 (SGG)--O -1.780662 3.686053 + 4 (SGU)--O -1.493170 4.421208 + 5 (PIU)--O -0.811928 3.091672 + 6 (PIU)--O -0.811928 3.091672 + 7 (SGG)--O -0.753402 3.131967 + 8 (PIG)--O -0.657970 3.682429 + 9 (PIG)--O -0.657970 3.682429 + 10 (SGU)--V 0.115687 4.151279 + 11 (PIU)--V 1.312964 4.511268 + 12 (PIU)--V 1.312964 4.511268 + 13 (SGU)--V 1.345851 4.461820 + 14 (PIG)--V 1.496585 4.280540 + 15 (PIG)--V 1.496585 4.280540 + 16 (SGG)--V 1.571554 4.774177 + 17 (SGG)--V 1.830208 5.722312 + 18 (SGU)--V 2.327185 5.068747 + 19 (SGG)--V 3.468569 5.454530 + 20 (PIU)--V 3.643576 5.500007 + 21 (PIU)--V 3.643576 5.500007 + 22 (DLTG)--V 3.870157 5.707276 + 23 (DLTG)--V 3.870157 5.707276 + 24 (DLTU)--V 3.931570 5.772957 + 25 (DLTU)--V 3.931570 5.772957 + 26 (PIG)--V 4.193826 6.097452 + 27 (PIG)--V 4.193826 6.097452 + 28 (SGU)--V 5.060059 7.084221 + Total kinetic energy from orbitals= 1.986024945361D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F2\LOOS\25-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio + n=ES64L-G09RevD.01\State=1-SGG\HF=-198.687595\MP2=-199.078884\MP3=-199 + .0810819\PUHF=-198.687595\PMP2-0=-199.078884\MP4SDQ=-199.0877456\CCSD= + -199.0875878\CCSD(T)=-199.096053\RMSD=6.121e-09\PG=D*H [C*(F1.F1)]\\@ + + + SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: + + TO DO IS TO BE -- SOCRATES + TO BE IS TO DO -- SARTRE + OO BE DO BE DO -- SINATRA + Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:55:09 2019. diff --git a/Ref/Molecules/g09/H2CO.out b/Ref/Molecules/g09/H2CO.out new file mode 100644 index 0000000..248bec6 --- /dev/null +++ b/Ref/Molecules/g09/H2CO.out @@ -0,0 +1,1713 @@ + Entering Gaussian System, Link 0=g09 + Input=H2CO.inp + Output=H2CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39898.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39899. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:55:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + H 2 RH 1 THETA + H 2 RH 1 THETA 3 180. 0 + Variables: + RCO 1.19996 + THETA 122.47953 + RH 1.11087 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 12 1 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.199960 + 3 1 0 0.937109 0.000000 1.796494 + 4 1 0 -0.937109 0.000000 1.796494 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 C 1.199960 0.000000 + 3 H 2.026219 1.110868 0.000000 + 4 H 2.026219 1.110868 1.874219 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.674547 + 2 6 0 0.000000 0.000000 -0.525413 + 3 1 0 0.000000 0.937109 -1.121947 + 4 1 0 0.000000 -0.937109 -1.121947 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 + Leave Link 202 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.274708188799 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.274708188799 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.274708188799 + 0.1185000000D+01 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -0.992886712345 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -0.992886712345 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -0.992886712345 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -0.992886712345 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 3 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 3 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 31.3451521897 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 3.57D-02 NBF= 18 3 7 10 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 10 + Leave Link 302 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.944133957598 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) + (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) + (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1144307. + IVT= 23998 IEndB= 23998 NGot= 33554432 MDV= 33379329 + LenX= 33379329 LenY= 33377288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.817162574997 + DIIS: error= 5.36D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.817162574997 IErMin= 1 ErrMin= 5.36D-02 + ErrMax= 5.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-02 BMatP= 8.98D-02 + IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.545 Goal= None Shift= 0.000 + GapD= 0.545 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.58D-03 MaxDP=9.47D-02 OVMax= 1.10D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -113.860617764056 Delta-E= -0.043455189058 Rises=F Damp=F + DIIS: error= 2.66D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.860617764056 IErMin= 2 ErrMin= 2.66D-02 + ErrMax= 2.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 8.98D-02 + IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01 + Coeff-Com: 0.289D+00 0.711D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.212D+00 0.788D+00 + Gap= 0.591 Goal= None Shift= 0.000 + RMSDP=3.36D-03 MaxDP=4.43D-02 DE=-4.35D-02 OVMax= 5.48D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.873944879961 Delta-E= -0.013327115905 Rises=F Damp=F + DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.873944879961 IErMin= 3 ErrMin= 1.07D-02 + ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 2.20D-02 + IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 + Coeff-Com: -0.177D-01 0.259D+00 0.759D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.158D-01 0.231D+00 0.785D+00 + Gap= 0.567 Goal= None Shift= 0.000 + RMSDP=9.21D-04 MaxDP=1.58D-02 DE=-1.33D-02 OVMax= 2.28D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.876349523649 Delta-E= -0.002404643688 Rises=F Damp=F + DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.876349523649 IErMin= 4 ErrMin= 1.61D-03 + ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.34D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 + Coeff-Com: -0.117D-01 0.997D-02 0.185D+00 0.817D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.116D-01 0.981D-02 0.182D+00 0.820D+00 + Gap= 0.570 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=2.20D-03 DE=-2.40D-03 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -113.876444940119 Delta-E= -0.000095416470 Rises=F Damp=F + DIIS: error= 3.91D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.876444940119 IErMin= 5 ErrMin= 3.91D-04 + ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.09D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 + Coeff-Com: 0.310D-02-0.177D-01-0.790D-01-0.200D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.309D-02-0.176D-01-0.787D-01-0.199D+00 0.129D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=9.48D-05 MaxDP=1.10D-03 DE=-9.54D-05 OVMax= 1.73D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.876453636910 Delta-E= -0.000008696791 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.876453636910 IErMin= 6 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-07 BMatP= 3.00D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.707D-03 0.639D-02 0.288D-01 0.143D-01-0.532D+00 0.148D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.707D-03 0.639D-02 0.287D-01 0.143D-01-0.531D+00 0.148D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=3.72D-05 MaxDP=3.99D-04 DE=-8.70D-06 OVMax= 7.63D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -113.876454904414 Delta-E= -0.000001267504 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.876454904414 IErMin= 7 ErrMin= 2.79D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 4.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00 + Coeff-Com: 0.144D+01 + Coeff: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00 + Coeff: 0.144D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.16D-04 DE=-1.27D-06 OVMax= 2.54D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -113.876455005203 Delta-E= -0.000000100789 Rises=F Damp=F + DIIS: error= 6.97D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.876455005203 IErMin= 8 ErrMin= 6.97D-06 + ErrMax= 6.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00 + Coeff-Com: -0.577D+00 0.145D+01 + Coeff: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00 + Coeff: -0.577D+00 0.145D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=2.14D-05 DE=-1.01D-07 OVMax= 3.07D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -113.876455007702 Delta-E= -0.000000002499 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.876455007702 IErMin= 9 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01 + Coeff-Com: 0.145D+00-0.454D+00 0.134D+01 + Coeff: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01 + Coeff: 0.145D+00-0.454D+00 0.134D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=2.62D-06 DE=-2.50D-09 OVMax= 2.70D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -113.876455007729 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 5.52D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.876455007729 IErMin=10 ErrMin= 5.52D-08 + ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02 + Coeff-Com: -0.173D-01 0.599D-01-0.245D+00 0.120D+01 + Coeff: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02 + Coeff: -0.173D-01 0.599D-01-0.245D+00 0.120D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=2.55D-08 MaxDP=2.17D-07 DE=-2.67D-11 OVMax= 2.93D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -113.876455007729 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.33D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.876455007729 IErMin=11 ErrMin= 1.33D-08 + ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 1.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04 + Coeff-Com: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01 + Coeff: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04 + Coeff: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=3.59D-09 MaxDP=4.20D-08 DE=-1.99D-13 OVMax= 4.52D-08 + + SCF Done: E(ROHF) = -113.876455008 A.U. after 11 cycles + NFock= 11 Conv=0.36D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.137162491025D+02 PE=-3.311676593812D+02 EE= 7.222980308132D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.13D-05 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.13D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30 + Singles contribution to E2= -0.1583551150D-15 + Leave Link 801 at Mon Mar 25 23:55:11 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 33355126 + LASXX= 31546 LTotXX= 31546 LenRXX= 67538 + LTotAB= 35992 MaxLAS= 149688 LenRXY= 0 + NonZer= 99084 LenScr= 720896 LnRSAI= 149688 + LnScr1= 720896 LExtra= 0 Total= 1659018 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 33355126 + LASXX= 31546 LTotXX= 31546 LenRXX= 56455 + LTotAB= 24909 MaxLAS= 149688 LenRXY= 0 + NonZer= 88001 LenScr= 720896 LnRSAI= 149688 + LnScr1= 720896 LExtra= 0 Total= 1647935 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1182612489D-01 E2= -0.3931050591D-01 + alpha-beta T2 = 0.7400901345D-01 E2= -0.2377097483D+00 + beta-beta T2 = 0.1182612489D-01 E2= -0.3931050591D-01 + ANorm= 0.1047693306D+01 + E2 = -0.3163307601D+00 EUMP2 = -0.11419278576781D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11387645501D+03 E(PMP2)= -0.11419278577D+03 + Leave Link 804 at Mon Mar 25 23:55:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098889. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.13491062D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8831392D-02 conv= 1.00D-05. + RLE energy= -0.3113539428 + E3= -0.84346934D-02 EROMP3= -0.11420122046D+03 + E4(SDQ)= -0.79283162D-02 ROMP4(SDQ)= -0.11420914878D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31127439 E(Corr)= -114.18772940 + NORM(A)= 0.10457788D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.9778326D-01 conv= 1.00D-05. + RLE energy= -0.3128908468 + DE(Corr)= -0.31914263 E(CORR)= -114.19559764 Delta=-7.87D-03 + NORM(A)= 0.10462421D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.3189260D-01 conv= 1.00D-05. + RLE energy= -0.3200572575 + DE(Corr)= -0.32114704 E(CORR)= -114.19760205 Delta=-2.00D-03 + NORM(A)= 0.10495296D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.3094304D-01 conv= 1.00D-05. + RLE energy= -0.3344097808 + DE(Corr)= -0.32443461 E(CORR)= -114.20088962 Delta=-3.29D-03 + NORM(A)= 0.10608544D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.1956022D-02 conv= 1.00D-05. + RLE energy= -0.3307308860 + DE(Corr)= -0.33369393 E(CORR)= -114.21014893 Delta=-9.26D-03 + NORM(A)= 0.10577277D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.9363580D-02 conv= 1.00D-05. + RLE energy= -0.3322133603 + DE(Corr)= -0.33123135 E(CORR)= -114.20768636 Delta= 2.46D-03 + NORM(A)= 0.10592147D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.3208867D-03 conv= 1.00D-05. + RLE energy= -0.3322094334 + DE(Corr)= -0.33221796 E(CORR)= -114.20867297 Delta=-9.87D-04 + NORM(A)= 0.10592226D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.3074967D-04 conv= 1.00D-05. + RLE energy= -0.3322111730 + DE(Corr)= -0.33221278 E(CORR)= -114.20866778 Delta= 5.18D-06 + NORM(A)= 0.10592224D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.6768473D-04 conv= 1.00D-05. + RLE energy= -0.3322105514 + DE(Corr)= -0.33220946 E(CORR)= -114.20866446 Delta= 3.32D-06 + NORM(A)= 0.10592231D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.7193773D-05 conv= 1.00D-05. + RLE energy= -0.3322105385 + DE(Corr)= -0.33221045 E(CORR)= -114.20866546 Delta=-9.94D-07 + NORM(A)= 0.10592231D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.4797582D-05 conv= 1.00D-05. + RLE energy= -0.3322104984 + DE(Corr)= -0.33221036 E(CORR)= -114.20866537 Delta= 9.08D-08 + NORM(A)= 0.10592233D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 7.1529619D-06 conv= 1.00D-05. + RLE energy= -0.3322105873 + DE(Corr)= -0.33221057 E(CORR)= -114.20866558 Delta=-2.16D-07 + NORM(A)= 0.10592233D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.3642502D-06 conv= 1.00D-05. + RLE energy= -0.3322105867 + DE(Corr)= -0.33221058 E(CORR)= -114.20866558 Delta=-1.85D-09 + NORM(A)= 0.10592234D+01 + CI/CC converged in 13 iterations to DelEn=-1.85D-09 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 9 9 -0.124370D+00 + Largest amplitude= 1.24D-01 + Time for triples= 16.53 seconds. + T4(CCSD)= -0.10826416D-01 + T5(CCSD)= 0.96763245D-03 + CCSD(T)= -0.11421852437D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:07 2019, MaxMem= 33554432 cpu: 21.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) + (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) + (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658 + Alpha occ. eigenvalues -- -0.64859 -0.53222 -0.43423 + Alpha virt. eigenvalues -- 0.13711 0.18839 0.25850 0.36051 0.66851 + Alpha virt. eigenvalues -- 0.67006 0.73414 0.81280 0.90277 0.97128 + Alpha virt. eigenvalues -- 1.10729 1.15664 1.29128 1.32505 1.41170 + Alpha virt. eigenvalues -- 1.67098 1.69401 1.83965 1.94887 1.95021 + Alpha virt. eigenvalues -- 1.97966 1.99469 2.56888 2.66538 2.73994 + Alpha virt. eigenvalues -- 3.04407 3.16646 3.42957 3.72487 3.84250 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658 + 1 1 O 1S 0.99718 -0.00041 -0.19586 0.08593 0.00000 + 2 2S 0.01576 0.00049 0.40866 -0.19161 0.00000 + 3 3S -0.00521 -0.00150 0.38075 -0.24229 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.34799 + 6 4PZ -0.00181 -0.00041 -0.13753 -0.15281 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.20733 + 9 5PZ 0.00154 0.00113 -0.03450 -0.09511 0.00000 + 10 6D 0 0.00020 0.00017 0.01701 0.00850 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02050 + 13 6D+2 -0.00020 0.00012 -0.00027 0.00113 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00010 0.99731 -0.10797 -0.15552 0.00000 + 16 2S 0.00019 0.01724 0.21176 0.34201 0.00000 + 17 3S 0.00219 -0.00455 0.07961 0.23647 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.39623 + 20 4PZ -0.00015 0.00051 0.18833 -0.16875 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.13251 + 23 5PZ 0.00132 0.00130 0.01463 -0.08271 0.00000 + 24 6D 0 -0.00071 0.00081 0.04073 -0.00713 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01140 + 27 6D+2 -0.00025 -0.00060 0.00911 -0.00658 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00030 -0.00029 0.03934 0.23512 0.24204 + 30 2S 0.00002 0.00130 -0.00132 0.03071 0.07002 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00005 0.00038 -0.00690 -0.02509 -0.01592 + 33 3PZ -0.00033 -0.00025 0.00964 0.01179 0.01082 + 34 4 H 1S -0.00030 -0.00029 0.03934 0.23512 -0.24204 + 35 2S 0.00002 0.00130 -0.00132 0.03071 -0.07002 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00005 -0.00038 0.00690 0.02509 -0.01592 + 38 3PZ -0.00033 -0.00025 0.00964 0.01179 -0.01082 + 6 7 8 9 10 + (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V + Eigenvalues -- -0.64859 -0.53222 -0.43423 0.13711 0.18839 + 1 1 O 1S -0.06680 0.00000 0.00000 0.00000 -0.00042 + 2 2S 0.14840 0.00000 0.00000 0.00000 -0.00170 + 3 3S 0.28662 0.00000 0.00000 0.00000 0.01427 + 4 4PX 0.00000 0.48627 0.00000 -0.37530 0.00000 + 5 4PY 0.00000 0.00000 0.53759 0.00000 0.00000 + 6 4PZ 0.49994 0.00000 0.00000 0.00000 0.06010 + 7 5PX 0.00000 0.33974 0.00000 -0.52215 0.00000 + 8 5PY 0.00000 0.00000 0.41683 0.00000 0.00000 + 9 5PZ 0.29543 0.00000 0.00000 0.00000 0.11566 + 10 6D 0 -0.02634 0.00000 0.00000 0.00000 -0.00015 + 11 6D+1 0.00000 -0.03040 0.00000 -0.00435 0.00000 + 12 6D-1 0.00000 0.00000 -0.01006 0.00000 0.00000 + 13 6D+2 -0.00102 0.00000 0.00000 0.00000 0.00313 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.01565 0.00000 0.00000 0.00000 -0.10731 + 16 2S -0.06279 0.00000 0.00000 0.00000 0.10678 + 17 3S 0.06556 0.00000 0.00000 0.00000 1.93801 + 18 4PX 0.00000 0.33846 0.00000 0.40107 0.00000 + 19 4PY 0.00000 0.00000 -0.19878 0.00000 0.00000 + 20 4PZ -0.38250 0.00000 0.00000 0.00000 -0.18722 + 21 5PX 0.00000 0.21080 0.00000 0.71037 0.00000 + 22 5PY 0.00000 0.00000 -0.04490 0.00000 0.00000 + 23 5PZ -0.04501 0.00000 0.00000 0.00000 -0.57457 + 24 6D 0 -0.02753 0.00000 0.00000 0.00000 0.00543 + 25 6D+1 0.00000 0.05529 0.00000 -0.03965 0.00000 + 26 6D-1 0.00000 0.00000 0.07309 0.00000 0.00000 + 27 6D+2 -0.01070 0.00000 0.00000 0.00000 -0.01969 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.12450 0.00000 -0.25484 0.00000 -0.04240 + 30 2S 0.05548 0.00000 -0.17882 0.00000 -1.36416 + 31 3PX 0.00000 0.00909 0.00000 0.02372 0.00000 + 32 3PY -0.01234 0.00000 0.00535 0.00000 0.01495 + 33 3PZ -0.00388 0.00000 -0.00845 0.00000 -0.01081 + 34 4 H 1S 0.12450 0.00000 0.25484 0.00000 -0.04240 + 35 2S 0.05548 0.00000 0.17882 0.00000 -1.36416 + 36 3PX 0.00000 0.00909 0.00000 0.02372 0.00000 + 37 3PY 0.01234 0.00000 0.00535 0.00000 -0.01495 + 38 3PZ -0.00388 0.00000 0.00845 0.00000 -0.01081 + 11 12 13 14 15 + (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V + Eigenvalues -- 0.25850 0.36051 0.66851 0.67006 0.73414 + 1 1 O 1S 0.00000 0.09906 0.00000 -0.01983 0.00000 + 2 2S 0.00000 -0.05319 0.00000 0.09918 0.00000 + 3 3S 0.00000 -1.73229 0.00000 0.03888 0.00000 + 4 4PX 0.00000 0.00000 0.01559 0.00000 0.00000 + 5 4PY 0.10066 0.00000 0.00000 0.00000 -0.31236 + 6 4PZ 0.00000 0.12464 0.00000 -0.04770 0.00000 + 7 5PX 0.00000 0.00000 -0.07181 0.00000 0.00000 + 8 5PY 0.30748 0.00000 0.00000 0.00000 -0.36769 + 9 5PZ 0.00000 0.61088 0.00000 -0.10828 0.00000 + 10 6D 0 0.00000 -0.03051 0.00000 0.00339 0.00000 + 11 6D+1 0.00000 0.00000 0.04065 0.00000 0.00000 + 12 6D-1 0.00997 0.00000 0.00000 0.00000 -0.00572 + 13 6D+2 0.00000 0.00017 0.00000 -0.01036 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.04262 0.00000 0.07048 0.00000 + 16 2S 0.00000 0.00431 0.00000 0.12240 0.00000 + 17 3S 0.00000 1.24870 0.00000 -0.70307 0.00000 + 18 4PX 0.00000 0.00000 -1.03469 0.00000 0.00000 + 19 4PY -0.36064 0.00000 0.00000 0.00000 -0.27997 + 20 4PZ 0.00000 0.03960 0.00000 0.03210 0.00000 + 21 5PX 0.00000 0.00000 1.06484 0.00000 0.00000 + 22 5PY -1.40846 0.00000 0.00000 0.00000 2.03196 + 23 5PZ 0.00000 1.75114 0.00000 0.33254 0.00000 + 24 6D 0 0.00000 0.02671 0.00000 0.00196 0.00000 + 25 6D+1 0.00000 0.00000 -0.03186 0.00000 0.00000 + 26 6D-1 0.02722 0.00000 0.00000 0.00000 0.08924 + 27 6D+2 0.00000 -0.00056 0.00000 -0.26833 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.05384 0.00751 0.00000 0.81182 -0.70450 + 30 2S 1.86343 0.14989 0.00000 -0.27884 -0.58511 + 31 3PX 0.00000 0.00000 -0.04438 0.00000 0.00000 + 32 3PY -0.01377 0.01280 0.00000 0.12114 0.04072 + 33 3PZ 0.01279 0.01620 0.00000 -0.01134 0.05641 + 34 4 H 1S 0.05384 0.00751 0.00000 0.81182 0.70450 + 35 2S -1.86343 0.14989 0.00000 -0.27884 0.58511 + 36 3PX 0.00000 0.00000 -0.04438 0.00000 0.00000 + 37 3PY -0.01377 -0.01280 0.00000 -0.12114 0.04072 + 38 3PZ -0.01279 0.01620 0.00000 -0.01134 -0.05641 + 16 17 18 19 20 + (B2)--V (A1)--V (A1)--V (A1)--V (A2)--V + Eigenvalues -- 0.81280 0.90277 0.97128 1.10729 1.15664 + 1 1 O 1S 0.00000 0.05069 -0.00166 0.06065 0.00000 + 2 2S 0.00000 -0.17345 0.06390 -0.18722 0.00000 + 3 3S 0.00000 0.11009 -0.76349 -0.85938 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.04946 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.27366 -0.36246 -0.53614 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00903 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.46980 0.40706 1.52041 0.00000 + 10 6D 0 0.00000 0.08249 -0.07585 0.02195 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.02940 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00450 0.00842 -0.00273 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.04086 + 15 2 C 1S 0.00000 -0.03965 0.02456 0.04208 0.00000 + 16 2S 0.00000 -0.18985 -1.58054 0.92707 0.00000 + 17 3S 0.00000 1.71984 3.47096 0.00985 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.83514 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.99464 0.01311 0.39825 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 1.61337 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.15630 -0.16222 0.54574 0.00000 + 24 6D 0 0.00000 -0.29119 0.27297 0.38387 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.35356 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 -0.06937 -0.05779 -0.01373 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65743 + 29 3 H 1S 0.34640 -0.03940 0.01636 0.02191 0.00000 + 30 2S -1.44744 -0.75551 -1.01090 0.21533 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.34122 + 32 3PY 0.17340 0.14995 0.11187 -0.05626 0.00000 + 33 3PZ -0.15814 -0.01321 -0.15783 -0.06585 0.00000 + 34 4 H 1S -0.34640 -0.03940 0.01636 0.02191 0.00000 + 35 2S 1.44744 -0.75551 -1.01090 0.21533 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.34122 + 37 3PY 0.17340 -0.14995 -0.11187 0.05626 0.00000 + 38 3PZ 0.15814 -0.01321 -0.15783 -0.06585 0.00000 + 21 22 23 24 25 + (B1)--V (B2)--V (B1)--V (A1)--V (B2)--V + Eigenvalues -- 1.29128 1.32505 1.41170 1.67098 1.69401 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.00405 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.13248 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.29588 0.00000 + 4 4PX -0.95850 0.00000 -0.14376 0.00000 0.00000 + 5 4PY 0.00000 -0.81896 0.00000 0.00000 0.22544 + 6 4PZ 0.00000 0.00000 0.00000 -0.12800 0.00000 + 7 5PX 1.24819 0.00000 -0.48670 0.00000 0.00000 + 8 5PY 0.00000 1.46667 0.00000 0.00000 -0.56918 + 9 5PZ 0.00000 0.00000 0.00000 0.14778 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.02005 0.00000 + 11 6D+1 0.03016 0.00000 -0.08519 0.00000 0.00000 + 12 6D-1 0.00000 0.04805 0.00000 0.00000 -0.02774 + 13 6D+2 0.00000 0.00000 0.00000 -0.10470 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 -0.03806 0.00000 + 16 2S 0.00000 0.00000 0.00000 -0.51300 0.00000 + 17 3S 0.00000 0.00000 0.00000 1.26313 0.00000 + 18 4PX 0.06432 0.00000 0.03728 0.00000 0.00000 + 19 4PY 0.00000 0.22411 0.00000 0.00000 -0.09387 + 20 4PZ 0.00000 0.00000 0.00000 -0.01024 0.00000 + 21 5PX -0.40957 0.00000 0.44717 0.00000 0.00000 + 22 5PY 0.00000 -1.21221 0.00000 0.00000 1.37113 + 23 5PZ 0.00000 0.00000 0.00000 -0.80387 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.06738 0.00000 + 25 6D+1 -0.17976 0.00000 0.85217 0.00000 0.00000 + 26 6D-1 0.00000 -0.44284 0.00000 0.00000 -0.14078 + 27 6D+2 0.00000 0.00000 0.00000 -0.89734 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.06694 0.00000 -0.68012 -0.44477 + 30 2S 0.00000 0.59689 0.00000 -0.23656 -0.44182 + 31 3PX -0.09529 0.00000 -0.31627 0.00000 0.00000 + 32 3PY 0.00000 -0.03047 0.00000 -0.00390 -0.50754 + 33 3PZ 0.00000 -0.04111 0.00000 0.28630 -0.48577 + 34 4 H 1S 0.00000 0.06694 0.00000 -0.68012 0.44477 + 35 2S 0.00000 -0.59689 0.00000 -0.23656 0.44182 + 36 3PX -0.09529 0.00000 -0.31627 0.00000 0.00000 + 37 3PY 0.00000 -0.03047 0.00000 0.00390 -0.50754 + 38 3PZ 0.00000 0.04111 0.00000 0.28630 0.48577 + 26 27 28 29 30 + (A1)--V (B1)--V (B2)--V (A1)--V (A2)--V + Eigenvalues -- 1.83965 1.94887 1.95021 1.97966 1.99469 + 1 1 O 1S -0.03312 0.00000 0.00000 -0.01311 0.00000 + 2 2S 0.77120 0.00000 0.00000 -1.35080 0.00000 + 3 3S -0.54061 0.00000 0.00000 3.62055 0.00000 + 4 4PX 0.00000 -0.25588 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.37415 0.00000 0.00000 + 6 4PZ -0.51565 0.00000 0.00000 -0.50667 0.00000 + 7 5PX 0.00000 0.11513 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.12327 0.00000 0.00000 + 9 5PZ 0.53549 0.00000 0.00000 -0.81683 0.00000 + 10 6D 0 0.02666 0.00000 0.00000 -0.10567 0.00000 + 11 6D+1 0.00000 -0.07602 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.18727 0.00000 0.00000 + 13 6D+2 0.05180 0.00000 0.00000 0.01531 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.16969 + 15 2 C 1S 0.05349 0.00000 0.00000 0.01895 0.00000 + 16 2S 0.03834 0.00000 0.00000 -0.07842 0.00000 + 17 3S 0.27574 0.00000 0.00000 -1.91552 0.00000 + 18 4PX 0.00000 -0.21257 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.19966 0.00000 0.00000 + 20 4PZ -0.22001 0.00000 0.00000 -0.60017 0.00000 + 21 5PX 0.00000 -0.33581 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.17759 0.00000 0.00000 + 23 5PZ -0.29980 0.00000 0.00000 -1.28764 0.00000 + 24 6D 0 -0.16742 0.00000 0.00000 -0.87201 0.00000 + 25 6D+1 0.00000 0.69230 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.79789 0.00000 0.00000 + 27 6D+2 0.45706 0.00000 0.00000 0.05462 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.92191 + 29 3 H 1S 0.03087 0.00000 0.42692 0.04625 0.00000 + 30 2S -0.09356 0.00000 -0.24374 -0.02078 0.00000 + 31 3PX 0.00000 0.75841 0.00000 0.00000 -0.74340 + 32 3PY 0.30993 0.00000 0.08974 0.05452 0.00000 + 33 3PZ 0.50789 0.00000 -0.48282 -0.04127 0.00000 + 34 4 H 1S 0.03087 0.00000 -0.42692 0.04625 0.00000 + 35 2S -0.09356 0.00000 0.24374 -0.02078 0.00000 + 36 3PX 0.00000 0.75841 0.00000 0.00000 0.74340 + 37 3PY -0.30993 0.00000 0.08974 -0.05452 0.00000 + 38 3PZ 0.50789 0.00000 0.48282 -0.04127 0.00000 + 31 32 33 34 35 + (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 2.56888 2.66538 2.73994 3.04407 3.16646 + 1 1 O 1S 0.00850 0.00000 -0.00810 0.00000 0.00996 + 2 2S -0.40488 0.00000 -1.09459 0.00000 0.52070 + 3 3S 0.08249 0.00000 1.15442 0.00000 -0.66307 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.21987 0.00000 0.00000 0.00000 + 6 4PZ 0.28055 0.00000 0.48038 0.00000 -0.20197 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.21802 0.00000 0.00000 0.00000 + 9 5PZ -0.01180 0.00000 -0.45518 0.00000 0.26913 + 10 6D 0 -0.01856 0.00000 -0.09893 0.00000 0.07637 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.20480 0.00000 0.00000 0.00000 + 13 6D+2 -0.17205 0.00000 0.47468 0.00000 0.86814 + 14 6D-2 0.00000 0.00000 0.00000 0.99341 0.00000 + 15 2 C 1S -0.07107 0.00000 -0.02248 0.00000 -0.01520 + 16 2S 0.77248 0.00000 -0.39918 0.00000 0.36541 + 17 3S 1.42451 0.00000 -0.85949 0.00000 1.12064 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 1.30776 0.00000 0.00000 0.00000 + 20 4PZ -0.58954 0.00000 0.35598 0.00000 -0.36794 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 1.11615 0.00000 0.00000 0.00000 + 23 5PZ -0.47045 0.00000 -0.30249 0.00000 -0.01285 + 24 6D 0 0.57762 0.00000 0.95396 0.00000 -0.42498 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -1.12549 0.00000 0.00000 0.00000 + 27 6D+2 -0.47536 0.00000 0.55013 0.00000 -0.79125 + 28 6D-2 0.00000 0.00000 0.00000 -0.34122 0.00000 + 29 3 H 1S -0.74317 -1.12322 0.45932 0.00000 -0.63437 + 30 2S -0.51546 -0.66073 0.08567 0.00000 -0.20021 + 31 3PX 0.00000 0.00000 0.00000 0.16920 0.00000 + 32 3PY 1.00429 0.92875 -0.06675 0.00000 0.27172 + 33 3PZ -0.23961 -0.58729 0.69002 0.00000 -0.50959 + 34 4 H 1S -0.74317 1.12322 0.45932 0.00000 -0.63437 + 35 2S -0.51546 0.66073 0.08567 0.00000 -0.20021 + 36 3PX 0.00000 0.00000 0.00000 -0.16920 0.00000 + 37 3PY -1.00429 0.92875 0.06675 0.00000 -0.27172 + 38 3PZ -0.23961 0.58729 0.69002 0.00000 -0.50959 + 36 37 38 + (B1)--V (B2)--V (A1)--V + Eigenvalues -- 3.42957 3.72487 3.84250 + 1 1 O 1S 0.00000 0.00000 -0.04391 + 2 2S 0.00000 0.00000 -0.54991 + 3 3S 0.00000 0.00000 1.99329 + 4 4PX 0.00364 0.00000 0.00000 + 5 4PY 0.00000 -0.08874 0.00000 + 6 4PZ 0.00000 0.00000 -0.17393 + 7 5PX -0.38348 0.00000 0.00000 + 8 5PY 0.00000 -0.42916 0.00000 + 9 5PZ 0.00000 0.00000 -1.08185 + 10 6D 0 0.00000 0.00000 1.19355 + 11 6D+1 1.10101 0.00000 0.00000 + 12 6D-1 0.00000 1.11532 0.00000 + 13 6D+2 0.00000 0.00000 -0.02022 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00728 + 16 2S 0.00000 0.00000 -0.94961 + 17 3S 0.00000 0.00000 -0.97156 + 18 4PX 0.20796 0.00000 0.00000 + 19 4PY 0.00000 -0.27528 0.00000 + 20 4PZ 0.00000 0.00000 -0.88752 + 21 5PX 0.14871 0.00000 0.00000 + 22 5PY 0.00000 0.01037 0.00000 + 23 5PZ 0.00000 0.00000 -0.39942 + 24 6D 0 0.00000 0.00000 -0.43404 + 25 6D+1 0.63267 0.00000 0.00000 + 26 6D-1 0.00000 1.24158 0.00000 + 27 6D+2 0.00000 0.00000 0.07596 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.60362 0.09923 + 30 2S 0.00000 -0.03362 0.05144 + 31 3PX 0.08769 0.00000 0.00000 + 32 3PY 0.00000 -0.44048 -0.08033 + 33 3PZ 0.00000 0.01519 0.02977 + 34 4 H 1S 0.00000 -0.60362 0.09923 + 35 2S 0.00000 0.03362 0.05144 + 36 3PX 0.08769 0.00000 0.00000 + 37 3PY 0.00000 -0.44048 0.08033 + 38 3PZ 0.00000 -0.01519 0.02977 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04457 + 2 2S -0.09070 0.22599 + 3 3S -0.11973 0.24447 0.28586 + 4 4PX 0.00000 0.00000 0.00000 0.23646 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41010 + 6 4PZ -0.02140 0.04724 0.12797 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16521 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.29624 + 9 5PZ -0.01962 0.04799 0.09457 0.00000 0.00000 + 10 6D 0 -0.00064 0.00142 -0.00313 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01478 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01254 + 13 6D+2 0.00002 -0.00048 -0.00067 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00643 -0.01151 -0.00044 0.00000 0.00000 + 16 2S -0.00771 0.01170 -0.02026 0.00000 0.00000 + 17 3S 0.00253 -0.00301 -0.00819 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16459 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.03102 + 20 4PZ -0.02598 0.05253 0.00296 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10251 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.02197 + 23 5PZ -0.00565 0.01517 0.01270 0.00000 0.00000 + 24 6D 0 -0.00746 0.01391 0.00935 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02689 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.04326 + 27 6D+2 -0.00189 0.00339 0.00200 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00388 -0.01050 -0.00630 0.00000 -0.05277 + 30 2S -0.00079 0.00181 0.00796 0.00000 -0.07177 + 31 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 + 32 3PY -0.00003 0.00015 -0.00009 0.00000 -0.00266 + 33 3PZ -0.00095 0.00110 -0.00030 0.00000 -0.00078 + 34 4 H 1S 0.00388 -0.01050 -0.00630 0.00000 0.05277 + 35 2S -0.00079 0.00181 0.00796 0.00000 0.07177 + 36 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 + 37 3PY 0.00003 -0.00015 0.00009 0.00000 -0.00266 + 38 3PZ -0.00095 0.00110 -0.00030 0.00000 0.00078 + 6 7 8 9 10 + 6 4PZ 0.29221 + 7 5PX 0.00000 0.11542 + 8 5PY 0.00000 0.00000 0.21674 + 9 5PZ 0.16697 0.00000 0.00000 0.09752 + 10 6D 0 -0.01681 0.00000 0.00000 -0.00918 0.00106 + 11 6D+1 0.00000 -0.01033 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00844 0.00000 0.00000 + 13 6D+2 -0.00065 0.00000 0.00000 -0.00040 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04602 0.00000 0.00000 0.02426 -0.00340 + 16 2S -0.11279 0.00000 0.00000 -0.05837 0.00817 + 17 3S -0.01431 0.00000 0.00000 -0.00587 0.00164 + 18 4PX 0.00000 0.11499 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00070 0.00000 0.00000 + 20 4PZ -0.19134 0.00000 0.00000 -0.10345 0.01185 + 21 5PX 0.00000 0.07162 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00876 0.00000 0.00000 + 23 5PZ -0.01188 0.00000 0.00000 -0.00593 0.00073 + 24 6D 0 -0.01827 0.00000 0.00000 -0.00886 0.00136 + 25 6D+1 0.00000 0.01878 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.03283 0.00000 0.00000 + 27 6D+2 -0.00560 0.00000 0.00000 -0.00285 0.00038 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.02090 0.00000 -0.05604 0.01306 -0.00061 + 30 2S 0.02322 0.00000 -0.06002 0.01352 -0.00122 + 31 3PX 0.00000 0.00309 0.00000 0.00000 0.00000 + 32 3PY -0.00139 0.00000 -0.00107 -0.00102 -0.00001 + 33 3PZ -0.00507 0.00000 -0.00128 -0.00260 0.00037 + 34 4 H 1S 0.02090 0.00000 0.05604 0.01306 -0.00061 + 35 2S 0.02322 0.00000 0.06002 0.01352 -0.00122 + 36 3PX 0.00000 0.00309 0.00000 0.00000 0.00000 + 37 3PY 0.00139 0.00000 -0.00107 0.00102 0.00001 + 38 3PZ -0.00507 0.00000 0.00128 -0.00260 0.00037 + 11 12 13 14 15 + 11 6D+1 0.00092 + 12 6D-1 0.00000 0.00052 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00004 0.00000 1.03071 + 16 2S 0.00000 0.00000 0.00040 0.00000 -0.05984 + 17 3S 0.00000 0.00000 0.00018 0.00000 -0.04888 + 18 4PX -0.01029 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00612 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00015 0.00000 0.00043 + 21 5PX -0.00641 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00005 0.00000 0.01187 + 24 6D 0 0.00000 0.00000 0.00001 0.00000 -0.00291 + 25 6D+1 -0.00168 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00097 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00072 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00240 0.00013 0.00000 -0.03915 + 30 2S 0.00000 0.00036 -0.00002 0.00000 -0.00247 + 31 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00027 -0.00001 0.00000 0.00483 + 33 3PZ 0.00000 -0.00014 0.00001 0.00000 -0.00319 + 34 4 H 1S 0.00000 0.00240 0.00013 0.00000 -0.03915 + 35 2S 0.00000 -0.00036 -0.00002 0.00000 -0.00247 + 36 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00027 0.00001 0.00000 -0.00483 + 38 3PZ 0.00000 0.00014 0.00001 0.00000 -0.00319 + 16 17 18 19 20 + 16 2S 0.16606 + 17 3S 0.09354 0.06658 + 18 4PX 0.00000 0.00000 0.11456 + 19 4PY 0.00000 0.00000 0.00000 0.19651 + 20 4PZ 0.00619 -0.04999 0.00000 0.00000 0.21025 + 21 5PX 0.00000 0.00000 0.07135 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.06143 0.00000 + 23 5PZ -0.02234 -0.02135 0.00000 0.00000 0.03393 + 24 6D 0 0.00793 -0.00025 0.00000 0.00000 0.01940 + 25 6D+1 0.00000 0.00000 0.01871 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01001 0.00000 + 27 6D+2 0.00034 -0.00153 0.00000 0.00000 0.00692 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.08092 0.06689 0.00000 0.14656 -0.07989 + 30 2S 0.00676 0.01079 0.00000 0.06329 -0.02665 + 31 3PX 0.00000 0.00000 0.00308 0.00000 0.00000 + 32 3PY -0.00926 -0.00729 0.00000 -0.00737 0.00765 + 33 3PZ 0.00632 0.00330 0.00000 0.00597 0.00131 + 34 4 H 1S 0.08092 0.06689 0.00000 -0.14656 -0.07989 + 35 2S 0.00676 0.01079 0.00000 -0.06329 -0.02665 + 36 3PX 0.00000 0.00000 0.00308 0.00000 0.00000 + 37 3PY 0.00926 0.00729 0.00000 -0.00737 -0.00765 + 38 3PZ 0.00632 0.00330 0.00000 -0.00597 0.00131 + 21 22 23 24 25 + 21 5PX 0.04444 + 22 5PY 0.00000 0.01958 + 23 5PZ 0.00000 0.00000 0.00908 + 24 6D 0 0.00000 0.00000 0.00242 0.00247 + 25 6D+1 0.01165 0.00000 0.00000 0.00000 0.00306 + 26 6D-1 0.00000 -0.00177 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00116 0.00071 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.04352 -0.02448 -0.00350 0.00000 + 30 2S 0.00000 0.01731 -0.00505 -0.00180 0.00000 + 31 3PX 0.00192 0.00000 0.00000 0.00000 0.00050 + 32 3PY 0.00000 -0.00235 0.00253 0.00024 0.00000 + 33 3PZ 0.00000 0.00181 -0.00066 0.00042 0.00000 + 34 4 H 1S 0.00000 -0.04352 -0.02448 -0.00350 0.00000 + 35 2S 0.00000 -0.01731 -0.00505 -0.00180 0.00000 + 36 3PX 0.00192 0.00000 0.00000 0.00000 0.00050 + 37 3PY 0.00000 -0.00235 -0.00253 -0.00024 0.00000 + 38 3PZ 0.00000 -0.00181 -0.00066 0.00042 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00547 + 27 6D+2 0.00000 0.00024 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01587 -0.00252 0.00000 0.19586 + 30 2S -0.01227 -0.00081 0.00000 0.07659 0.04091 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00021 0.00023 0.00000 -0.01293 -0.00352 + 33 3PZ -0.00049 0.00005 0.00000 0.00744 0.00240 + 34 4 H 1S 0.01587 -0.00252 0.00000 -0.05120 -0.04844 + 35 2S 0.01227 -0.00081 0.00000 -0.04844 -0.03286 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00021 -0.00023 0.00000 0.00249 -0.00063 + 38 3PZ 0.00049 0.00005 0.00000 -0.00210 -0.00213 + 31 32 33 34 35 + 31 3PX 0.00008 + 32 3PY 0.00000 0.00111 + 33 3PZ 0.00000 -0.00053 0.00044 + 34 4 H 1S 0.00000 -0.00249 -0.00210 0.19586 + 35 2S 0.00000 0.00063 -0.00213 0.07659 0.04091 + 36 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00055 0.00010 0.01293 0.00352 + 38 3PZ 0.00000 -0.00010 0.00006 0.00744 0.00240 + 36 37 38 + 36 3PX 0.00008 + 37 3PY 0.00000 0.00111 + 38 3PZ 0.00000 0.00053 0.00044 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04457 + 2 2S -0.09070 0.22599 + 3 3S -0.11973 0.24447 0.28586 + 4 4PX 0.00000 0.00000 0.00000 0.23646 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41010 + 6 4PZ -0.02140 0.04724 0.12797 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16521 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.29624 + 9 5PZ -0.01962 0.04799 0.09457 0.00000 0.00000 + 10 6D 0 -0.00064 0.00142 -0.00313 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01478 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01254 + 13 6D+2 0.00002 -0.00048 -0.00067 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00643 -0.01151 -0.00044 0.00000 0.00000 + 16 2S -0.00771 0.01170 -0.02026 0.00000 0.00000 + 17 3S 0.00253 -0.00301 -0.00819 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16459 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.03102 + 20 4PZ -0.02598 0.05253 0.00296 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10251 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.02197 + 23 5PZ -0.00565 0.01517 0.01270 0.00000 0.00000 + 24 6D 0 -0.00746 0.01391 0.00935 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02689 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.04326 + 27 6D+2 -0.00189 0.00339 0.00200 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00388 -0.01050 -0.00630 0.00000 -0.05277 + 30 2S -0.00079 0.00181 0.00796 0.00000 -0.07177 + 31 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 + 32 3PY -0.00003 0.00015 -0.00009 0.00000 -0.00266 + 33 3PZ -0.00095 0.00110 -0.00030 0.00000 -0.00078 + 34 4 H 1S 0.00388 -0.01050 -0.00630 0.00000 0.05277 + 35 2S -0.00079 0.00181 0.00796 0.00000 0.07177 + 36 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 + 37 3PY 0.00003 -0.00015 0.00009 0.00000 -0.00266 + 38 3PZ -0.00095 0.00110 -0.00030 0.00000 0.00078 + 6 7 8 9 10 + 6 4PZ 0.29221 + 7 5PX 0.00000 0.11542 + 8 5PY 0.00000 0.00000 0.21674 + 9 5PZ 0.16697 0.00000 0.00000 0.09752 + 10 6D 0 -0.01681 0.00000 0.00000 -0.00918 0.00106 + 11 6D+1 0.00000 -0.01033 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00844 0.00000 0.00000 + 13 6D+2 -0.00065 0.00000 0.00000 -0.00040 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04602 0.00000 0.00000 0.02426 -0.00340 + 16 2S -0.11279 0.00000 0.00000 -0.05837 0.00817 + 17 3S -0.01431 0.00000 0.00000 -0.00587 0.00164 + 18 4PX 0.00000 0.11499 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00070 0.00000 0.00000 + 20 4PZ -0.19134 0.00000 0.00000 -0.10345 0.01185 + 21 5PX 0.00000 0.07162 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00876 0.00000 0.00000 + 23 5PZ -0.01188 0.00000 0.00000 -0.00593 0.00073 + 24 6D 0 -0.01827 0.00000 0.00000 -0.00886 0.00136 + 25 6D+1 0.00000 0.01878 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.03283 0.00000 0.00000 + 27 6D+2 -0.00560 0.00000 0.00000 -0.00285 0.00038 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.02090 0.00000 -0.05604 0.01306 -0.00061 + 30 2S 0.02322 0.00000 -0.06002 0.01352 -0.00122 + 31 3PX 0.00000 0.00309 0.00000 0.00000 0.00000 + 32 3PY -0.00139 0.00000 -0.00107 -0.00102 -0.00001 + 33 3PZ -0.00507 0.00000 -0.00128 -0.00260 0.00037 + 34 4 H 1S 0.02090 0.00000 0.05604 0.01306 -0.00061 + 35 2S 0.02322 0.00000 0.06002 0.01352 -0.00122 + 36 3PX 0.00000 0.00309 0.00000 0.00000 0.00000 + 37 3PY 0.00139 0.00000 -0.00107 0.00102 0.00001 + 38 3PZ -0.00507 0.00000 0.00128 -0.00260 0.00037 + 11 12 13 14 15 + 11 6D+1 0.00092 + 12 6D-1 0.00000 0.00052 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00004 0.00000 1.03071 + 16 2S 0.00000 0.00000 0.00040 0.00000 -0.05984 + 17 3S 0.00000 0.00000 0.00018 0.00000 -0.04888 + 18 4PX -0.01029 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00612 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00015 0.00000 0.00043 + 21 5PX -0.00641 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00005 0.00000 0.01187 + 24 6D 0 0.00000 0.00000 0.00001 0.00000 -0.00291 + 25 6D+1 -0.00168 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00097 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00072 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00240 0.00013 0.00000 -0.03915 + 30 2S 0.00000 0.00036 -0.00002 0.00000 -0.00247 + 31 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00027 -0.00001 0.00000 0.00483 + 33 3PZ 0.00000 -0.00014 0.00001 0.00000 -0.00319 + 34 4 H 1S 0.00000 0.00240 0.00013 0.00000 -0.03915 + 35 2S 0.00000 -0.00036 -0.00002 0.00000 -0.00247 + 36 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00027 0.00001 0.00000 -0.00483 + 38 3PZ 0.00000 0.00014 0.00001 0.00000 -0.00319 + 16 17 18 19 20 + 16 2S 0.16606 + 17 3S 0.09354 0.06658 + 18 4PX 0.00000 0.00000 0.11456 + 19 4PY 0.00000 0.00000 0.00000 0.19651 + 20 4PZ 0.00619 -0.04999 0.00000 0.00000 0.21025 + 21 5PX 0.00000 0.00000 0.07135 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.06143 0.00000 + 23 5PZ -0.02234 -0.02135 0.00000 0.00000 0.03393 + 24 6D 0 0.00793 -0.00025 0.00000 0.00000 0.01940 + 25 6D+1 0.00000 0.00000 0.01871 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01001 0.00000 + 27 6D+2 0.00034 -0.00153 0.00000 0.00000 0.00692 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.08092 0.06689 0.00000 0.14656 -0.07989 + 30 2S 0.00676 0.01079 0.00000 0.06329 -0.02665 + 31 3PX 0.00000 0.00000 0.00308 0.00000 0.00000 + 32 3PY -0.00926 -0.00729 0.00000 -0.00737 0.00765 + 33 3PZ 0.00632 0.00330 0.00000 0.00597 0.00131 + 34 4 H 1S 0.08092 0.06689 0.00000 -0.14656 -0.07989 + 35 2S 0.00676 0.01079 0.00000 -0.06329 -0.02665 + 36 3PX 0.00000 0.00000 0.00308 0.00000 0.00000 + 37 3PY 0.00926 0.00729 0.00000 -0.00737 -0.00765 + 38 3PZ 0.00632 0.00330 0.00000 -0.00597 0.00131 + 21 22 23 24 25 + 21 5PX 0.04444 + 22 5PY 0.00000 0.01958 + 23 5PZ 0.00000 0.00000 0.00908 + 24 6D 0 0.00000 0.00000 0.00242 0.00247 + 25 6D+1 0.01165 0.00000 0.00000 0.00000 0.00306 + 26 6D-1 0.00000 -0.00177 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00116 0.00071 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.04352 -0.02448 -0.00350 0.00000 + 30 2S 0.00000 0.01731 -0.00505 -0.00180 0.00000 + 31 3PX 0.00192 0.00000 0.00000 0.00000 0.00050 + 32 3PY 0.00000 -0.00235 0.00253 0.00024 0.00000 + 33 3PZ 0.00000 0.00181 -0.00066 0.00042 0.00000 + 34 4 H 1S 0.00000 -0.04352 -0.02448 -0.00350 0.00000 + 35 2S 0.00000 -0.01731 -0.00505 -0.00180 0.00000 + 36 3PX 0.00192 0.00000 0.00000 0.00000 0.00050 + 37 3PY 0.00000 -0.00235 -0.00253 -0.00024 0.00000 + 38 3PZ 0.00000 -0.00181 -0.00066 0.00042 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00547 + 27 6D+2 0.00000 0.00024 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01587 -0.00252 0.00000 0.19586 + 30 2S -0.01227 -0.00081 0.00000 0.07659 0.04091 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00021 0.00023 0.00000 -0.01293 -0.00352 + 33 3PZ -0.00049 0.00005 0.00000 0.00744 0.00240 + 34 4 H 1S 0.01587 -0.00252 0.00000 -0.05120 -0.04844 + 35 2S 0.01227 -0.00081 0.00000 -0.04844 -0.03286 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00021 -0.00023 0.00000 0.00249 -0.00063 + 38 3PZ 0.00049 0.00005 0.00000 -0.00210 -0.00213 + 31 32 33 34 35 + 31 3PX 0.00008 + 32 3PY 0.00000 0.00111 + 33 3PZ 0.00000 -0.00053 0.00044 + 34 4 H 1S 0.00000 -0.00249 -0.00210 0.19586 + 35 2S 0.00000 0.00063 -0.00213 0.07659 0.04091 + 36 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00055 0.00010 0.01293 0.00352 + 38 3PZ 0.00000 -0.00010 0.00006 0.00744 0.00240 + 36 37 38 + 36 3PX 0.00008 + 37 3PY 0.00000 0.00111 + 38 3PZ 0.00000 0.00053 0.00044 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08914 + 2 2S -0.04085 0.45197 + 3 3S -0.04402 0.38735 0.57171 + 4 4PX 0.00000 0.00000 0.00000 0.47292 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.82021 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16563 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.29699 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00021 -0.00006 0.00000 0.00000 + 16 2S -0.00036 0.00419 -0.01492 0.00000 0.00000 + 17 3S 0.00026 -0.00175 -0.00888 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.03039 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00573 + 20 4PZ -0.00247 0.02949 0.00208 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.03074 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00659 + 23 5PZ -0.00103 0.01350 0.01628 0.00000 0.00000 + 24 6D 0 -0.00166 0.01158 0.00527 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01375 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02213 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00018 -0.00075 0.00000 -0.00065 + 30 2S -0.00003 0.00037 0.00383 0.00000 -0.00426 + 31 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 32 3PY 0.00000 0.00000 0.00001 0.00000 0.00001 + 33 3PZ 0.00000 0.00002 -0.00004 0.00000 -0.00001 + 34 4 H 1S 0.00000 -0.00018 -0.00075 0.00000 -0.00065 + 35 2S -0.00003 0.00037 0.00383 0.00000 -0.00426 + 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PY 0.00000 0.00000 0.00001 0.00000 0.00001 + 38 3PZ 0.00000 0.00002 -0.00004 0.00000 -0.00001 + 6 7 8 9 10 + 6 4PZ 0.58441 + 7 5PX 0.00000 0.23085 + 8 5PY 0.00000 0.00000 0.43348 + 9 5PZ 0.16740 0.00000 0.00000 0.19504 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00211 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00187 0.00000 0.00000 -0.00746 -0.00029 + 16 2S 0.04618 0.00000 0.00000 0.06775 0.00301 + 17 3S 0.00395 0.00000 0.00000 0.00577 0.00016 + 18 4PX 0.00000 0.06646 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00041 0.00000 0.00000 + 20 4PZ 0.10702 0.00000 0.00000 0.05677 0.00518 + 21 5PX 0.00000 0.07765 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00949 0.00000 0.00000 + 23 5PZ 0.00134 0.00000 0.00000 0.00004 -0.00005 + 24 6D 0 0.01002 0.00000 0.00000 -0.00044 0.00025 + 25 6D+1 0.00000 0.01417 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.02476 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00049 0.00000 -0.00898 -0.00401 -0.00001 + 30 2S -0.00264 0.00000 -0.01758 -0.00759 -0.00005 + 31 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 + 32 3PY -0.00002 0.00000 0.00002 -0.00020 0.00000 + 33 3PZ 0.00012 0.00000 -0.00025 0.00076 0.00001 + 34 4 H 1S -0.00049 0.00000 -0.00898 -0.00401 -0.00001 + 35 2S -0.00264 0.00000 -0.01758 -0.00759 -0.00005 + 36 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 + 37 3PY -0.00002 0.00000 0.00002 -0.00020 0.00000 + 38 3PZ 0.00012 0.00000 -0.00025 0.00076 0.00001 + 11 12 13 14 15 + 11 6D+1 0.00185 + 12 6D-1 0.00000 0.00104 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06142 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02467 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01756 + 18 4PX 0.00338 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00201 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00115 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00041 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00108 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00062 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00384 + 30 2S 0.00000 -0.00002 0.00000 0.00000 -0.00044 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 + 34 4 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00384 + 35 2S 0.00000 -0.00002 0.00000 0.00000 -0.00044 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 + 16 17 18 19 20 + 16 2S 0.33211 + 17 3S 0.14974 0.13316 + 18 4PX 0.00000 0.00000 0.22911 + 19 4PY 0.00000 0.00000 0.00000 0.39303 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.42050 + 21 5PX 0.00000 0.00000 0.07574 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.06521 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.03602 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.05263 0.06023 0.00000 0.09474 0.03287 + 30 2S 0.00630 0.01570 0.00000 0.02240 0.00600 + 31 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 + 32 3PY 0.00614 0.00300 0.00000 0.00343 0.00431 + 33 3PZ 0.00266 0.00086 0.00000 0.00336 0.00008 + 34 4 H 1S 0.05263 0.06023 0.00000 0.09474 0.03287 + 35 2S 0.00630 0.01570 0.00000 0.02240 0.00600 + 36 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 + 37 3PY 0.00614 0.00300 0.00000 0.00343 0.00431 + 38 3PZ 0.00266 0.00086 0.00000 0.00336 0.00008 + 21 22 23 24 25 + 21 5PX 0.08887 + 22 5PY 0.00000 0.03915 + 23 5PZ 0.00000 0.00000 0.01817 + 24 6D 0 0.00000 0.00000 0.00000 0.00494 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00611 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000 + 30 2S 0.00000 0.01566 0.00291 0.00002 0.00000 + 31 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023 + 32 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000 + 33 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000 + 34 4 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000 + 35 2S 0.00000 0.01566 0.00291 0.00002 0.00000 + 36 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023 + 37 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000 + 38 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000 + 26 27 28 29 30 + 26 6D-1 0.01094 + 27 6D+2 0.00000 0.00048 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00997 0.00124 0.00000 0.39171 + 30 2S 0.00155 0.00008 0.00000 0.10491 0.08181 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 + 33 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00997 0.00124 0.00000 -0.00446 -0.01948 + 35 2S 0.00155 0.00008 0.00000 -0.01948 -0.03057 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00009 0.00000 0.00000 0.00028 -0.00017 + 38 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00222 + 33 3PZ 0.00000 0.00000 0.00087 + 34 4 H 1S 0.00000 0.00028 0.00000 0.39171 + 35 2S 0.00000 -0.00017 0.00000 0.10491 0.08181 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00017 + 37 3PY 0.00000 0.00222 + 38 3PZ 0.00000 0.00000 0.00087 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99897 0.99949 0.99949 0.00000 + 2 2S 0.85570 0.42785 0.42785 0.00000 + 3 3S 0.92092 0.46046 0.46046 0.00000 + 4 4PX 0.71346 0.35673 0.35673 0.00000 + 5 4PY 1.14183 0.57092 0.57092 0.00000 + 6 4PZ 0.91238 0.45619 0.45619 0.00000 + 7 5PX 0.55525 0.27762 0.27762 0.00000 + 8 5PY 0.71076 0.35538 0.35538 0.00000 + 9 5PZ 0.46278 0.23139 0.23139 0.00000 + 10 6D 0 0.01027 0.00513 0.00513 0.00000 + 11 6D+1 0.00746 0.00373 0.00373 0.00000 + 12 6D-1 0.00419 0.00210 0.00210 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99864 0.99932 0.99932 0.00000 + 16 2S 0.69847 0.34923 0.34923 0.00000 + 17 3S 0.42443 0.21222 0.21222 0.00000 + 18 4PX 0.40767 0.20383 0.20383 0.00000 + 19 4PY 0.71342 0.35671 0.35671 0.00000 + 20 4PZ 0.74112 0.37056 0.37056 0.00000 + 21 5PX 0.27634 0.13817 0.13817 0.00000 + 22 5PY 0.23542 0.11771 0.11771 0.00000 + 23 5PZ 0.12067 0.06034 0.06034 0.00000 + 24 6D 0 0.02972 0.01486 0.01486 0.00000 + 25 6D+1 0.03465 0.01732 0.01732 0.00000 + 26 6D-1 0.08154 0.04077 0.04077 0.00000 + 27 6D+2 0.00308 0.00154 0.00154 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.76221 0.38110 0.38110 0.00000 + 30 2S 0.17873 0.08937 0.08937 0.00000 + 31 3PX 0.00258 0.00129 0.00129 0.00000 + 32 3PY 0.01884 0.00942 0.00942 0.00000 + 33 3PZ 0.00806 0.00403 0.00403 0.00000 + 34 4 H 1S 0.76221 0.38110 0.38110 0.00000 + 35 2S 0.17873 0.08937 0.08937 0.00000 + 36 3PX 0.00258 0.00129 0.00129 0.00000 + 37 3PY 0.01884 0.00942 0.00942 0.00000 + 38 3PZ 0.00806 0.00403 0.00403 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 7.719725 0.658771 -0.042257 -0.042257 + 2 C 0.658771 4.306946 0.399732 0.399732 + 3 H -0.042257 0.399732 0.686609 -0.073666 + 4 H -0.042257 0.399732 -0.073666 0.686609 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.293983 0.000000 + 2 C 0.234820 0.000000 + 3 H 0.029582 0.000000 + 4 H 0.029582 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.293983 0.000000 + 2 C 0.293983 0.000000 + Electronic spatial extent (au): = 60.0339 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.6569 Tot= 2.6569 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5110 YY= -11.4286 ZZ= -11.8398 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0822 YY= 0.1645 ZZ= -0.2467 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3691 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.6910 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3186 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.5424 YYYY= -17.4386 ZZZZ= -43.3234 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7989 XXZZ= -8.8252 YYZZ= -9.5438 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.134515218966D+01 E-N=-3.311676594490D+02 KE= 1.137162491025D+02 + Symmetry A1 KE= 1.035731002903D+02 + Symmetry A2 KE= 2.427644141146D-35 + Symmetry B1 KE= 3.473280760654D+00 + Symmetry B2 KE= 6.669868051611D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.576619 29.202183 + 2 (A1)--O -11.346499 16.030943 + 3 (A1)--O -1.407803 2.721796 + 4 (A1)--O -0.863362 1.615222 + 5 (B2)--O -0.686579 1.341017 + 6 (A1)--O -0.648590 2.216406 + 7 (B1)--O -0.532217 1.736640 + 8 (B2)--O -0.434233 1.993917 + 9 (B1)--V 0.137110 1.509539 + 10 (A1)--V 0.188390 0.665820 + 11 (B2)--V 0.258497 0.695815 + 12 (A1)--V 0.360505 1.008924 + 13 (B1)--V 0.668514 2.051859 + 14 (A1)--V 0.670065 1.513692 + 15 (B2)--V 0.734138 1.519441 + 16 (B2)--V 0.812797 2.119631 + 17 (A1)--V 0.902774 2.824259 + 18 (A1)--V 0.971281 2.536755 + 19 (A1)--V 1.107291 2.430258 + 20 (A2)--V 1.156638 1.710188 + 21 (B1)--V 1.291282 3.679356 + 22 (B2)--V 1.325051 3.122171 + 23 (B1)--V 1.411702 2.088531 + 24 (A1)--V 1.670977 2.354413 + 25 (B2)--V 1.694008 2.224187 + 26 (A1)--V 1.839648 3.432415 + 27 (B1)--V 1.948873 2.590425 + 28 (B2)--V 1.950209 2.970513 + 29 (A1)--V 1.979662 3.846611 + 30 (A2)--V 1.994692 2.489157 + 31 (A1)--V 2.568881 3.932186 + 32 (B2)--V 2.665377 4.418199 + 33 (A1)--V 2.739938 4.373558 + 34 (A2)--V 3.044073 4.216056 + 35 (A1)--V 3.166464 4.485874 + 36 (B1)--V 3.429570 4.698998 + 37 (B2)--V 3.724875 4.956272 + 38 (A1)--V 3.842501 5.646690 + Total kinetic energy from orbitals= 1.137162491025D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2 + ,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versi + on=ES64L-G09RevD.01\State=1-A1\HF=-113.876455\MP2=-114.1927858\MP3=-11 + 4.2012205\PUHF=-113.876455\PMP2-0=-114.1927858\MP4SDQ=-114.2091488\CCS + D=-114.2086656\CCSD(T)=-114.2185244\RMSD=3.587e-09\PG=C02V [C2(C1O1),S + GV(H2)]\\@ + + + THE DEATH-KNELL OF THE ATOM + + SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, + FLY TO BITS WITH THE UTMOST FACILITY; + THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY + AN ABSOLUTE LACK OF STABILITY. + + SIR WM. RAMSAY, 1905 + Job cpu time: 0 days 0 hours 0 minutes 22.6 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:07 2019. diff --git a/Ref/Molecules/g09/H2O.out b/Ref/Molecules/g09/H2O.out new file mode 100644 index 0000000..d4fe7b6 --- /dev/null +++ b/Ref/Molecules/g09/H2O.out @@ -0,0 +1,1125 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O.inp + Output=H2O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39902.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39903. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:08 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + H 1 OH 2 HOH + Variables: + OH 0.9621 + HOH 103.71685 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.962102 + 3 1 0 0.934663 0.000000 -0.228137 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.962102 0.000000 + 3 H 0.962102 1.513362 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.118840 + 2 1 0 0.000000 0.756681 -0.475361 + 3 1 0 0.000000 -0.756681 -0.475361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 + Leave Link 202 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.224575418368 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.224575418368 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.224575418368 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1500165173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 5.44D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.1138852111947 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.9429430012041 + DIIS: error= 7.80D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.9429430012041 IErMin= 1 ErrMin= 7.80D-02 + ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 + IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.556 Goal= None Shift= 0.000 + GapD= 0.556 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.18D-02 MaxDP=1.18D-01 OVMax= 1.27D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -75.9997559704800 Delta-E= -0.056812969276 Rises=F Damp=F + DIIS: error= 4.92D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.9997559704800 IErMin= 2 ErrMin= 4.92D-02 + ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 1.24D-01 + IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01 + Coeff-Com: 0.350D+00 0.650D+00 + Coeff-En: 0.955D-01 0.905D+00 + Coeff: 0.225D+00 0.775D+00 + Gap= 0.700 Goal= None Shift= 0.000 + RMSDP=5.47D-03 MaxDP=5.69D-02 DE=-5.68D-02 OVMax= 4.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.0250573882485 Delta-E= -0.025301417768 Rises=F Damp=F + DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.0250573882485 IErMin= 3 ErrMin= 1.09D-02 + ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 3.97D-02 + IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 + Coeff-Com: -0.348D-01 0.142D+00 0.893D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.310D-01 0.126D+00 0.905D+00 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.09D-03 MaxDP=1.08D-02 DE=-2.53D-02 OVMax= 1.24D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -76.0265068769721 Delta-E= -0.001449488724 Rises=F Damp=F + DIIS: error= 1.34D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.0265068769721 IErMin= 4 ErrMin= 1.34D-03 + ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.98D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 + Coeff-Com: 0.735D-02-0.681D-01-0.259D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.725D-02-0.672D-01-0.255D+00 0.132D+01 + Gap= 0.677 Goal= None Shift= 0.000 + RMSDP=1.58D-04 MaxDP=1.87D-03 DE=-1.45D-03 OVMax= 1.70D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -76.0265258048151 Delta-E= -0.000018927843 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.0265258048151 IErMin= 5 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.75D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 + Coeff-Com: -0.722D-04 0.567D-02 0.139D-01-0.217D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.721D-04 0.566D-02 0.139D-01-0.216D+00 0.120D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=2.88D-04 DE=-1.89D-05 OVMax= 4.14D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.0265262498658 Delta-E= -0.000000445051 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.0265262498658 IErMin= 6 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01 + Coeff: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=7.41D-06 MaxDP=5.83D-05 DE=-4.45D-07 OVMax= 9.82D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.0265262679069 Delta-E= -0.000000018041 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.0265262679069 IErMin= 7 ErrMin= 4.09D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 6.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00 + Coeff-Com: 0.143D+01 + Coeff: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00 + Coeff: 0.143D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.41D-05 DE=-1.80D-08 OVMax= 1.78D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -76.0265262686691 Delta-E= -0.000000000762 Rises=F Damp=F + DIIS: error= 9.06D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.0265262686691 IErMin= 8 ErrMin= 9.06D-07 + ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 2.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01 + Coeff-Com: -0.423D+00 0.134D+01 + Coeff: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01 + Coeff: -0.423D+00 0.134D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=1.70D-06 DE=-7.62D-10 OVMax= 2.91D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -76.0265262686904 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 7.87D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -76.0265262686904 IErMin= 9 ErrMin= 7.87D-08 + ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 8.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01 + Coeff-Com: 0.758D-01-0.353D+00 0.129D+01 + Coeff: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01 + Coeff: 0.758D-01-0.353D+00 0.129D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.25D-08 MaxDP=2.72D-07 DE=-2.13D-11 OVMax= 4.20D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -76.0265262686907 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.25D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -76.0265262686907 IErMin=10 ErrMin= 1.25D-08 + ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 1.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03 + Coeff-Com: -0.917D-02 0.506D-01-0.254D+00 0.121D+01 + Coeff: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03 + Coeff: -0.917D-02 0.506D-01-0.254D+00 0.121D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.91D-09 MaxDP=2.48D-08 DE=-3.69D-13 OVMax= 4.53D-08 + + SCF Done: E(ROHF) = -76.0265262687 A.U. after 10 cycles + NFock= 10 Conv=0.39D-08 -V/T= 2.0007 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.597132524011D+01 PE=-1.990400412795D+02 EE= 3.789217325339D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.03D-05 + Largest core mixing into a valence orbital is 1.71D-05 + Largest valence mixing into a core orbital is 6.03D-05 + Largest core mixing into a valence orbital is 1.71D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2564126025D-16 + Leave Link 801 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378599 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33378599 + LASXX= 5298 LTotXX= 5298 LenRXX= 9698 + LTotAB= 4400 MaxLAS= 23184 LenRXY= 0 + NonZer= 14996 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1474674 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6295567342D-02 E2= -0.2539479595D-01 + alpha-beta T2 = 0.3772028504D-01 E2= -0.1512622640D+00 + beta-beta T2 = 0.6295567342D-02 E2= -0.2539479595D-01 + ANorm= 0.1024847023D+01 + E2 = -0.2020518558D+00 EUMP2 = -0.76228578124540D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76026526269D+02 E(PMP2)= -0.76228578125D+02 + Leave Link 804 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.87622318D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7158411D-02 conv= 1.00D-05. + RLE energy= -0.2002554759 + E3= -0.69497376D-02 EROMP3= -0.76235527862D+02 + E4(SDQ)= -0.22944417D-02 ROMP4(SDQ)= -0.76237822304D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20023936 E(Corr)= -76.226765630 + NORM(A)= 0.10243829D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5175747D-01 conv= 1.00D-05. + RLE energy= -0.2010858288 + DE(Corr)= -0.20700071 E(CORR)= -76.233526976 Delta=-6.76D-03 + NORM(A)= 0.10245467D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3762731D-01 conv= 1.00D-05. + RLE energy= -0.2110965176 + DE(Corr)= -0.20741294 E(CORR)= -76.233939205 Delta=-4.12D-04 + NORM(A)= 0.10278477D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2542058D-02 conv= 1.00D-05. + RLE energy= -0.2132632479 + DE(Corr)= -0.21129349 E(CORR)= -76.237819758 Delta=-3.88D-03 + NORM(A)= 0.10289653D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.1878657D-02 conv= 1.00D-05. + RLE energy= -0.2108945293 + DE(Corr)= -0.21227911 E(CORR)= -76.238805376 Delta=-9.86D-04 + NORM(A)= 0.10279232D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.6982334D-03 conv= 1.00D-05. + RLE energy= -0.2116093789 + DE(Corr)= -0.21131601 E(CORR)= -76.237842274 Delta= 9.63D-04 + NORM(A)= 0.10282415D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8307163D-04 conv= 1.00D-05. + RLE energy= -0.2116123793 + DE(Corr)= -0.21161326 E(CORR)= -76.238139531 Delta=-2.97D-04 + NORM(A)= 0.10282433D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.1440484D-05 conv= 1.00D-05. + RLE energy= -0.2116123545 + DE(Corr)= -0.21161217 E(CORR)= -76.238138435 Delta= 1.10D-06 + NORM(A)= 0.10282438D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4639794D-05 conv= 1.00D-05. + RLE energy= -0.2116123329 + DE(Corr)= -0.21161238 E(CORR)= -76.238138647 Delta=-2.13D-07 + NORM(A)= 0.10282439D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.5855734D-06 conv= 1.00D-05. + RLE energy= -0.2116123330 + DE(Corr)= -0.21161232 E(CORR)= -76.238138590 Delta= 5.70D-08 + NORM(A)= 0.10282439D+01 + CI/CC converged in 10 iterations to DelEn= 5.70D-08 Conv= 1.00D-07 ErrA1= 3.59D-06 Conv= 1.00D-05 + Largest amplitude= 5.14D-02 + Time for triples= 2.72 seconds. + T4(CCSD)= -0.31510854D-02 + T5(CCSD)= 0.94754238D-04 + CCSD(T)= -0.76241194921D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309 + Alpha virt. eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448 + Alpha virt. eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933 + Alpha virt. eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552 + Alpha virt. eigenvalues -- 3.33113 3.50741 3.85460 4.14650 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309 + 1 1 O 1S 0.99710 -0.20857 0.00000 -0.07054 0.00000 + 2 2S 0.01525 0.44304 0.00000 0.15085 0.00000 + 3 3S -0.00269 0.37852 0.00000 0.35043 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.63144 + 5 4PY 0.00000 0.00000 0.48978 0.00000 0.00000 + 6 4PZ -0.00176 -0.07857 0.00000 0.54400 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.49571 + 8 5PY 0.00000 0.00000 0.22470 0.00000 0.00000 + 9 5PZ 0.00050 0.01259 0.00000 0.36368 0.00000 + 10 6D 0 0.00001 0.00134 0.00000 -0.01790 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01822 + 12 6D-1 0.00000 0.00000 -0.02674 0.00000 0.00000 + 13 6D+2 -0.00012 -0.00291 0.00000 0.00456 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00021 0.19198 0.32651 -0.20778 0.00000 + 16 2S 0.00042 0.01016 0.09136 -0.04134 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.03094 + 18 3PY 0.00055 -0.03683 -0.02302 0.03191 0.00000 + 19 3PZ -0.00048 0.02067 0.03275 0.00709 0.00000 + 20 3 H 1S -0.00021 0.19198 -0.32651 -0.20778 0.00000 + 21 2S 0.00042 0.01016 -0.09136 -0.04134 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03094 + 23 3PY -0.00055 0.03683 -0.02302 -0.03191 0.00000 + 24 3PZ -0.00048 0.02067 -0.03275 0.00709 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V + Eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448 + 1 1 O 1S -0.08451 0.00000 0.00000 0.04986 0.04940 + 2 2S 0.07152 0.00000 0.00000 -0.26026 -0.12098 + 3 3S 0.99622 0.00000 0.00000 0.33194 -0.73095 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.28499 -0.26696 0.00000 0.00000 + 6 4PZ -0.19315 0.00000 0.00000 0.33566 -0.75126 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.66990 -0.45267 0.00000 0.00000 + 9 5PZ -0.34084 0.00000 0.00000 -0.01509 1.27495 + 10 6D 0 0.00777 0.00000 0.00000 0.00254 -0.01367 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.02083 -0.11123 0.00000 0.00000 + 13 6D+2 -0.00967 0.00000 0.00000 -0.10602 -0.00851 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.05907 0.02770 0.94394 0.78679 0.54680 + 16 2S -0.82658 1.43911 -0.69697 -0.55208 0.10850 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01701 -0.02037 0.07269 0.29345 -0.07742 + 19 3PZ -0.01617 0.01667 -0.14948 -0.06326 0.25551 + 20 3 H 1S -0.05907 -0.02770 -0.94394 0.78679 0.54680 + 21 2S -0.82658 -1.43911 0.69697 -0.55208 0.10850 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01701 -0.02037 0.07269 -0.29345 0.07742 + 24 3PZ -0.01617 -0.01667 0.14948 -0.06326 0.25551 + 11 12 13 14 15 + (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933 + 1 1 O 1S 0.00000 0.00000 0.03835 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.51526 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.46033 0.00000 0.00000 + 4 4PX -0.96778 0.00000 0.00000 0.00000 -0.01078 + 5 4PY 0.00000 -0.73875 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.13457 0.00000 0.00000 + 7 5PX 1.02106 0.00000 0.00000 0.00000 -0.63626 + 8 5PY 0.00000 1.75564 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.75542 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.11818 0.00000 0.00000 + 11 6D+1 0.00316 0.00000 0.00000 0.00000 -0.16105 + 12 6D-1 0.00000 -0.04360 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00669 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.13224 0.00000 + 15 2 H 1S 0.00000 -0.37300 0.34614 0.00000 0.00000 + 16 2S 0.00000 -0.82034 -0.20185 0.00000 0.00000 + 17 3PX 0.01326 0.00000 0.00000 0.68581 0.76499 + 18 3PY 0.00000 0.29955 -0.34255 0.00000 0.00000 + 19 3PZ 0.00000 -0.18895 -0.53623 0.00000 0.00000 + 20 3 H 1S 0.00000 0.37300 0.34614 0.00000 0.00000 + 21 2S 0.00000 0.82034 -0.20185 0.00000 0.00000 + 22 3PX 0.01326 0.00000 0.00000 -0.68581 0.76499 + 23 3PY 0.00000 0.29955 0.34255 0.00000 0.00000 + 24 3PZ 0.00000 0.18895 -0.53623 0.00000 0.00000 + 16 17 18 19 20 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552 + 1 1 O 1S -0.00099 0.00000 0.00000 -0.05386 0.00000 + 2 2S -1.61224 0.00000 0.00000 0.71306 0.00000 + 3 3S 3.03176 0.00000 0.00000 0.79964 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.01376 + 5 4PY 0.00000 -0.00254 0.82983 0.00000 0.00000 + 6 4PZ -0.10350 0.00000 0.00000 -0.67095 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.30964 + 8 5PY 0.00000 0.88567 0.14202 0.00000 0.00000 + 9 5PZ -0.96845 0.00000 0.00000 -0.18095 0.00000 + 10 6D 0 -0.11282 0.00000 0.00000 -0.05079 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 1.04233 + 12 6D-1 0.00000 0.02948 0.13526 0.00000 0.00000 + 13 6D+2 0.10905 0.00000 0.00000 0.21480 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.82420 -0.37868 -0.28386 -0.47267 0.00000 + 16 2S -0.38706 -0.08949 -0.33106 -0.16098 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.39646 + 18 3PY 0.36699 -0.46899 0.72550 0.73770 0.00000 + 19 3PZ 0.01090 -0.69582 -0.54865 -0.54399 0.00000 + 20 3 H 1S -0.82420 0.37868 0.28386 -0.47267 0.00000 + 21 2S -0.38706 0.08949 0.33106 -0.16098 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.39646 + 23 3PY -0.36699 -0.46899 0.72550 -0.73770 0.00000 + 24 3PZ 0.01090 0.69582 0.54865 -0.54399 0.00000 + 21 22 23 24 + (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 3.33113 3.50741 3.85460 4.14650 + 1 1 O 1S 0.00000 -0.01277 -0.06355 0.00000 + 2 2S 0.00000 -0.15330 -0.19988 0.00000 + 3 3S 0.00000 0.50666 2.26607 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.45787 + 6 4PZ 0.00000 -0.00692 -0.39814 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 -1.13209 + 9 5PZ 0.00000 -0.51538 -0.93852 0.00000 + 10 6D 0 0.00000 1.07863 0.17394 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.32514 + 13 6D+2 0.00000 0.20922 -1.14966 0.00000 + 14 6D-2 1.06366 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.27961 -1.22996 1.07037 + 16 2S 0.00000 -0.03231 -0.19200 0.28736 + 17 3PX -0.36750 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.33796 0.62010 -0.59955 + 19 3PZ 0.00000 0.32002 -0.48590 0.49906 + 20 3 H 1S 0.00000 -0.27961 -1.22996 -1.07037 + 21 2S 0.00000 -0.03231 -0.19200 -0.28736 + 22 3PX 0.36750 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.33796 -0.62010 -0.59955 + 24 3PZ 0.00000 0.32002 -0.48590 -0.49906 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04268 + 2 2S -0.08784 0.21927 + 3 3S -0.10635 0.22052 0.26609 + 4 4PX 0.00000 0.00000 0.00000 0.39872 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989 + 6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005 + 9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000 + 10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310 + 13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992 + 16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475 + 17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128 + 19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604 + 20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992 + 21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475 + 22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128 + 24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604 + 6 7 8 9 10 + 6 4PZ 0.30212 + 7 5PX 0.00000 0.24572 + 8 5PY 0.00000 0.00000 0.05049 + 9 5PZ 0.19685 0.00000 0.00000 0.13242 + 10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032 + 11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000 + 13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398 + 16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075 + 17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062 + 19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010 + 20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398 + 21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075 + 22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062 + 24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010 + 11 12 13 14 15 + 11 6D+1 0.00033 + 12 6D-1 0.00000 0.00071 + 13 6D+2 0.00000 0.00000 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664 + 16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037 + 17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122 + 19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319 + 20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658 + 21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929 + 22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618 + 24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820 + 16 17 18 19 20 + 16 2S 0.01016 + 17 3PX 0.00000 0.00096 + 18 3PY -0.00380 0.00000 0.00291 + 19 3PZ 0.00291 0.00000 -0.00129 0.00155 + 20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664 + 21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037 + 22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000 + 23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122 + 24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319 + 21 22 23 24 + 21 2S 0.01016 + 22 3PX 0.00000 0.00096 + 23 3PY 0.00380 0.00000 0.00291 + 24 3PZ 0.00291 0.00000 0.00129 0.00155 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04268 + 2 2S -0.08784 0.21927 + 3 3S -0.10635 0.22052 0.26609 + 4 4PX 0.00000 0.00000 0.00000 0.39872 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989 + 6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005 + 9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000 + 10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310 + 13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992 + 16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475 + 17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128 + 19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604 + 20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992 + 21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475 + 22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128 + 24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604 + 6 7 8 9 10 + 6 4PZ 0.30212 + 7 5PX 0.00000 0.24572 + 8 5PY 0.00000 0.00000 0.05049 + 9 5PZ 0.19685 0.00000 0.00000 0.13242 + 10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032 + 11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000 + 13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398 + 16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075 + 17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062 + 19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010 + 20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398 + 21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075 + 22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062 + 24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010 + 11 12 13 14 15 + 11 6D+1 0.00033 + 12 6D-1 0.00000 0.00071 + 13 6D+2 0.00000 0.00000 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664 + 16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037 + 17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122 + 19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319 + 20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658 + 21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929 + 22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618 + 24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820 + 16 17 18 19 20 + 16 2S 0.01016 + 17 3PX 0.00000 0.00096 + 18 3PY -0.00380 0.00000 0.00291 + 19 3PZ 0.00291 0.00000 -0.00129 0.00155 + 20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664 + 21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037 + 22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000 + 23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122 + 24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319 + 21 22 23 24 + 21 2S 0.01016 + 22 3PX 0.00000 0.00096 + 23 3PY 0.00380 0.00000 0.00291 + 24 3PZ 0.00291 0.00000 0.00129 0.00155 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08537 + 2 2S -0.03956 0.43855 + 3 3S -0.03910 0.34941 0.53218 + 4 4PX 0.00000 0.00000 0.00000 0.79744 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47977 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31381 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11033 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042 + 16 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748 + 17 3PX 0.00000 0.00000 0.00000 0.00754 0.00000 + 18 3PY -0.00097 0.00810 0.00170 0.00000 0.00364 + 19 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893 + 20 3 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042 + 21 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748 + 22 3PX 0.00000 0.00000 0.00000 0.00754 0.00000 + 23 3PY -0.00097 0.00810 0.00170 0.00000 0.00364 + 24 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893 + 6 7 8 9 10 + 6 4PZ 0.60423 + 7 5PX 0.00000 0.49145 + 8 5PY 0.00000 0.00000 0.10098 + 9 5PZ 0.19735 0.00000 0.00000 0.26484 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00064 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013 + 16 2S 0.00306 0.00000 0.01268 0.00723 0.00000 + 17 3PX 0.00000 0.01194 0.00000 0.00000 0.00000 + 18 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022 + 19 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004 + 20 3 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013 + 21 2S 0.00306 0.00000 0.01268 0.00723 0.00000 + 22 3PX 0.00000 0.01194 0.00000 0.00000 0.00000 + 23 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022 + 24 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004 + 11 12 13 14 15 + 11 6D+1 0.00066 + 12 6D-1 0.00000 0.00143 + 13 6D+2 0.00000 0.00000 0.00006 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00337 0.00037 0.00000 0.37328 + 16 2S 0.00000 0.00010 0.00001 0.00000 0.05530 + 17 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000 + 19 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00337 0.00037 0.00000 -0.00645 + 21 2S 0.00000 0.00010 0.00001 0.00000 -0.01188 + 22 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00198 + 24 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.02032 + 17 3PX 0.00000 0.00191 + 18 3PY 0.00000 0.00000 0.00581 + 19 3PZ 0.00000 0.00000 0.00000 0.00310 + 20 3 H 1S -0.01188 0.00000 0.00198 0.00000 0.37328 + 21 2S -0.00794 0.00000 -0.00014 0.00000 0.05530 + 22 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 + 23 3PY -0.00014 0.00000 0.00093 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 21 22 23 24 + 21 2S 0.02032 + 22 3PX 0.00000 0.00191 + 23 3PY 0.00000 0.00000 0.00581 + 24 3PZ 0.00000 0.00000 0.00000 0.00310 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99870 0.99935 0.99935 0.00000 + 2 2S 0.83703 0.41852 0.41852 0.00000 + 3 3S 0.82806 0.41403 0.41403 0.00000 + 4 4PX 1.12634 0.56317 0.56317 0.00000 + 5 4PY 0.77103 0.38552 0.38552 0.00000 + 6 4PZ 0.91862 0.45931 0.45931 0.00000 + 7 5PX 0.82913 0.41456 0.41456 0.00000 + 8 5PY 0.38605 0.19302 0.19302 0.00000 + 9 5PZ 0.60233 0.30117 0.30117 0.00000 + 10 6D 0 0.00142 0.00071 0.00071 0.00000 + 11 6D+1 0.00110 0.00055 0.00055 0.00000 + 12 6D-1 0.00890 0.00445 0.00445 0.00000 + 13 6D+2 0.00081 0.00041 0.00041 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.68789 0.34395 0.34395 0.00000 + 16 2S 0.07139 0.03570 0.03570 0.00000 + 17 3PX 0.02171 0.01086 0.01086 0.00000 + 18 3PY 0.03754 0.01877 0.01877 0.00000 + 19 3PZ 0.02669 0.01335 0.01335 0.00000 + 20 3 H 1S 0.68789 0.34395 0.34395 0.00000 + 21 2S 0.07139 0.03570 0.03570 0.00000 + 22 3PX 0.02171 0.01086 0.01086 0.00000 + 23 3PY 0.03754 0.01877 0.01877 0.00000 + 24 3PZ 0.02669 0.01335 0.01335 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.582098 0.363715 0.363715 + 2 H 0.363715 0.515016 -0.033495 + 3 H 0.363715 -0.033495 0.515016 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.309528 0.000000 + 2 H 0.154764 0.000000 + 3 H 0.154764 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + Electronic spatial extent (au): = 18.7876 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0731 Tot= 2.0731 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.0437 YY= -4.1463 ZZ= -5.8662 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3583 YY= 1.5391 ZZ= -0.1808 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2132 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2978 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3044 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8625 YYYY= -5.5663 ZZZZ= -5.8686 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0331 XXZZ= -1.8492 YYZZ= -1.5219 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.150016517281D+00 E-N=-1.990400414081D+02 KE= 7.597132524011D+01 + Symmetry A1 KE= 6.793850989295D+01 + Symmetry A2 KE= 8.170227451739D-35 + Symmetry B1 KE= 4.559094420521D+00 + Symmetry B2 KE= 3.473720926644D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.551721 29.201068 + 2 (A1)--O -1.334870 2.610809 + 3 (B2)--O -0.695195 1.736860 + 4 (A1)--O -0.567306 2.157377 + 5 (B1)--O -0.493092 2.279547 + 6 (A1)--V 0.184589 0.780333 + 7 (B2)--V 0.255626 0.765588 + 8 (B2)--V 0.783148 1.905075 + 9 (A1)--V 0.853355 2.253259 + 10 (A1)--V 1.164480 2.991427 + 11 (B1)--V 1.200112 3.672305 + 12 (B2)--V 1.254435 2.862656 + 13 (A1)--V 1.438027 2.213531 + 14 (A2)--V 1.477625 1.961740 + 15 (B1)--V 1.669327 2.112450 + 16 (A1)--V 1.866604 3.534609 + 17 (B2)--V 1.934235 2.326854 + 18 (B2)--V 2.439358 4.230031 + 19 (A1)--V 2.479735 4.459820 + 20 (B1)--V 3.285518 4.414196 + 21 (A2)--V 3.331133 4.485646 + 22 (A1)--V 3.507407 4.683211 + 23 (A1)--V 3.854598 5.415138 + 24 (B2)--V 4.146500 5.777930 + Total kinetic energy from orbitals= 7.597132524011D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96210248\H,1,0 + .96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0 + 265263\MP2=-76.2285781\MP3=-76.2355279\PUHF=-76.0265263\PMP2-0=-76.228 + 5781\MP4SDQ=-76.2378223\CCSD=-76.2381386\CCSD(T)=-76.2411949\RMSD=3.90 + 7e-09\PG=C02V [C2(O1),SGV(H2)]\\@ + + + I WOULD TAKE COUNSEL OF MYSELF. + I WOULD STOP AND LOOK WITHIN + AND LOOKING WITHIN, LOOK BACK, ALSO + THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING + OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. + I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, + WHETHER I HAVE BEEN WASTING, OR ENJOYING + THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, + ANNOYANCES AND SOMETIMES WRATH, + BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... + HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED + ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, + UNDERGIRDED MY SECURITY, + OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... + HAVE I BEEN TRYING TO STOP THE CLOCK + TO HOLD THE WORLD + IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... + HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... + LET ME INDEED TAKE COUNSEL OF MYSELF + AND SET MY DIRECTIONS STRAIGHT. + + R.T. WESTON AS ADAPTED BY D. OSBORN 1967 + Job cpu time: 0 days 0 hours 0 minutes 6.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:20 2019. diff --git a/Ref/Molecules/g09/H2O2.out b/Ref/Molecules/g09/H2O2.out new file mode 100644 index 0000000..a337b35 --- /dev/null +++ b/Ref/Molecules/g09/H2O2.out @@ -0,0 +1,1715 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O2.inp + Output=H2O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39904.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39905. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:20 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + O 1 AA + H 1 AH4 2 H4AA + H 2 AH4 1 H4AA 3 H4AAH8 0 + Variables: + AA 1.44583 + AH4 0.96725 + H4AA 100.44937 + H4AAH8 112.3368 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 16 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.445828 + 3 1 0 0.951208 0.000000 -0.175427 + 4 1 0 -0.361507 0.879834 1.621254 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 O 1.445828 0.000000 + 3 H 0.967249 1.879697 0.000000 + 4 H 1.879697 0.967249 2.392779 0.000000 + Stoichiometry H2O2 + Framework group C2[X(H2O2)] + Deg. of freedom 4 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.722914 -0.058843 + 2 8 0 0.000000 -0.722914 -0.058843 + 3 1 0 0.790147 0.898341 0.470745 + 4 1 0 -0.790147 -0.898341 0.470745 + --------------------------------------------------------------------- + Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 + Leave Link 202 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 -1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 -1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 1.493160871794 1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 1.493160871794 1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 1.493160871794 1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.493160871794 -1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.493160871794 -1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.493160871794 -1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A symmetry. + There are 20 symmetry adapted cartesian basis functions of B symmetry. + There are 19 symmetry adapted basis functions of A symmetry. + There are 19 symmetry adapted basis functions of B symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 36.9032276141 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.81D-02 NBF= 19 19 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19 + Leave Link 302 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -150.871658534944 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) + (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (B) (A) (B) (A) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1143336. + IVT= 23954 IEndB= 23954 NGot= 33554432 MDV= 33253269 + LenX= 33253269 LenY= 33251228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -150.736592132565 + DIIS: error= 3.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -150.736592132565 IErMin= 1 ErrMin= 3.11D-02 + ErrMax= 3.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-02 BMatP= 8.92D-02 + IDIUse=3 WtCom= 6.89D-01 WtEn= 3.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.613 Goal= None Shift= 0.000 + GapD= 0.613 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.30D-03 MaxDP=5.94D-02 OVMax= 6.21D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -150.777329995591 Delta-E= -0.040737863026 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -150.777329995591 IErMin= 2 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 8.92D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: 0.187D+00 0.813D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.166D+00 0.834D+00 + Gap= 0.675 Goal= None Shift= 0.000 + RMSDP=1.96D-03 MaxDP=2.11D-02 DE=-4.07D-02 OVMax= 1.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -150.783785158043 Delta-E= -0.006455162452 Rises=F Damp=F + DIIS: error= 2.76D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -150.783785158043 IErMin= 3 ErrMin= 2.76D-03 + ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 1.01D-02 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 + Coeff-Com: -0.187D-01 0.146D+00 0.872D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.181D-01 0.142D+00 0.876D+00 + Gap= 0.663 Goal= None Shift= 0.000 + RMSDP=3.82D-04 MaxDP=4.20D-03 DE=-6.46D-03 OVMax= 5.52D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -150.784197757378 Delta-E= -0.000412599335 Rises=F Damp=F + DIIS: error= 3.41D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -150.784197757378 IErMin= 4 ErrMin= 3.41D-04 + ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 5.18D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 + Coeff-Com: -0.177D-02-0.285D-01-0.532D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-02-0.284D-01-0.530D-01 0.108D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=7.51D-05 MaxDP=5.66D-04 DE=-4.13D-04 OVMax= 9.97D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -150.784209320492 Delta-E= -0.000011563115 Rises=F Damp=F + DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -150.784209320492 IErMin= 5 ErrMin= 1.14D-04 + ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 7.97D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 + Coeff-Com: 0.127D-02-0.452D-02-0.374D-01-0.165D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.127D-02-0.452D-02-0.373D-01-0.165D+00 0.121D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=3.09D-05 MaxDP=2.35D-04 DE=-1.16D-05 OVMax= 4.34D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -150.784210496748 Delta-E= -0.000001176255 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -150.784210496748 IErMin= 6 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 5.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01 + Coeff: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=9.03D-06 MaxDP=5.82D-05 DE=-1.18D-06 OVMax= 1.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -150.784210556312 Delta-E= -0.000000059565 Rises=F Damp=F + DIIS: error= 4.23D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -150.784210556312 IErMin= 7 ErrMin= 4.23D-06 + ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 2.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00 + Coeff-Com: 0.140D+01 + Coeff: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00 + Coeff: 0.140D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=8.46D-06 DE=-5.96D-08 OVMax= 2.65D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -150.784210558354 Delta-E= -0.000000002042 Rises=F Damp=F + DIIS: error= 1.50D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -150.784210558354 IErMin= 8 ErrMin= 1.50D-06 + ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 5.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00 + Coeff-Com: -0.595D+00 0.152D+01 + Coeff: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00 + Coeff: -0.595D+00 0.152D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=6.51D-07 MaxDP=5.18D-06 DE=-2.04D-09 OVMax= 1.59D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -150.784210558726 Delta-E= -0.000000000372 Rises=F Damp=F + DIIS: error= 6.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -150.784210558726 IErMin= 9 ErrMin= 6.72D-07 + ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 7.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01 + Coeff-Com: 0.885D-01-0.793D+00 0.167D+01 + Coeff: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01 + Coeff: 0.885D-01-0.793D+00 0.167D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=2.51D-06 DE=-3.72D-10 OVMax= 8.12D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -150.784210558785 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -150.784210558785 IErMin=10 ErrMin= 1.38D-07 + ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 1.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01 + Coeff-Com: 0.875D-02 0.147D+00-0.566D+00 0.142D+01 + Coeff: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01 + Coeff: 0.875D-02 0.147D+00-0.566D+00 0.142D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=7.40D-08 MaxDP=5.44D-07 DE=-5.89D-11 OVMax= 1.77D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -150.784210558788 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.23D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -150.784210558788 IErMin=11 ErrMin= 2.23D-08 + ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 6.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02 + Coeff-Com: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01 + Coeff: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02 + Coeff: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=8.97D-08 DE=-3.27D-12 OVMax= 2.59D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -150.784210558788 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.26D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -150.784210558788 IErMin=12 ErrMin= 5.26D-09 + ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 2.23D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03 + Coeff-Com: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01 + Coeff: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03 + Coeff: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.54D-09 MaxDP=1.27D-08 DE= 4.83D-13 OVMax= 3.82D-08 + + SCF Done: E(ROHF) = -150.784210559 A.U. after 12 cycles + NFock= 12 Conv=0.15D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.506556212269D+02 PE=-4.321984590294D+02 EE= 9.385539962962D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.94D-05 + Largest core mixing into a valence orbital is 2.94D-05 + Largest valence mixing into a core orbital is 6.94D-05 + Largest core mixing into a valence orbital is 2.94D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 + Singles contribution to E2= -0.8028827731D-16 + Leave Link 801 at Mon Mar 25 23:56:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33357253 + LASXX= 68361 LTotXX= 68361 LenRXX= 145311 + LTotAB= 76950 MaxLAS= 117936 LenRXY= 0 + NonZer= 213672 LenScr= 720896 LnRSAI= 117936 + LnScr1= 720896 LExtra= 0 Total= 1705039 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33357253 + LASXX= 68361 LTotXX= 68361 LenRXX= 118626 + LTotAB= 50265 MaxLAS= 117936 LenRXY= 0 + NonZer= 186987 LenScr= 720896 LnRSAI= 117936 + LnScr1= 720896 LExtra= 0 Total= 1678354 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1274561185D-01 E2= -0.4923968431D-01 + alpha-beta T2 = 0.7742122014D-01 E2= -0.2877197713D+00 + beta-beta T2 = 0.1274561185D-01 E2= -0.4923968431D-01 + ANorm= 0.1050196383D+01 + E2 = -0.3861991399D+00 EUMP2 = -0.15117040969873D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.15078421056D+03 E(PMP2)= -0.15117040970D+03 + Leave Link 804 at Mon Mar 25 23:56:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.13762023D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.1038872D-02 conv= 1.00D-05. + RLE energy= -0.3805659571 + E3= -0.80454567D-02 EROMP3= -0.15117845516D+03 + E4(SDQ)= -0.57548502D-02 ROMP4(SDQ)= -0.15118421001D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38048257 E(Corr)= -151.16469313 + NORM(A)= 0.10484027D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4508693D-01 conv= 1.00D-05. + RLE energy= -0.3820918367 + DE(Corr)= -0.38822528 E(CORR)= -151.17243584 Delta=-7.74D-03 + NORM(A)= 0.10486978D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7464803D-01 conv= 1.00D-05. + RLE energy= -0.3903773828 + DE(Corr)= -0.39006809 E(CORR)= -151.17427864 Delta=-1.84D-03 + NORM(A)= 0.10517160D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2485740D-01 conv= 1.00D-05. + RLE energy= -0.4019214454 + DE(Corr)= -0.39415027 E(CORR)= -151.17836083 Delta=-4.08D-03 + NORM(A)= 0.10583694D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0042027D-02 conv= 1.00D-05. + RLE energy= -0.3995459173 + DE(Corr)= -0.40140533 E(CORR)= -151.18561589 Delta=-7.26D-03 + NORM(A)= 0.10569539D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0000026D-02 conv= 1.00D-05. + RLE energy= -0.4003728833 + DE(Corr)= -0.39982954 E(CORR)= -151.18404010 Delta= 1.58D-03 + NORM(A)= 0.10575408D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3131319D-03 conv= 1.00D-05. + RLE energy= -0.4003847181 + DE(Corr)= -0.40038874 E(CORR)= -151.18459930 Delta=-5.59D-04 + NORM(A)= 0.10575538D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1084845D-04 conv= 1.00D-05. + RLE energy= -0.4003864470 + DE(Corr)= -0.40038594 E(CORR)= -151.18459650 Delta= 2.80D-06 + NORM(A)= 0.10575566D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9872271D-04 conv= 1.00D-05. + RLE energy= -0.4003860285 + DE(Corr)= -0.40038588 E(CORR)= -151.18459644 Delta= 5.82D-08 + NORM(A)= 0.10575570D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.8701043D-05 conv= 1.00D-05. + RLE energy= -0.4003865749 + DE(Corr)= -0.40038605 E(CORR)= -151.18459661 Delta=-1.72D-07 + NORM(A)= 0.10575574D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8140531D-05 conv= 1.00D-05. + RLE energy= -0.4003862167 + DE(Corr)= -0.40038626 E(CORR)= -151.18459682 Delta=-2.04D-07 + NORM(A)= 0.10575576D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5904153D-05 conv= 1.00D-05. + RLE energy= -0.4003863877 + DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta=-1.05D-07 + NORM(A)= 0.10575577D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.7742719D-06 conv= 1.00D-05. + RLE energy= -0.4003863572 + DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta= 6.23D-09 + NORM(A)= 0.10575577D+01 + CI/CC converged in 13 iterations to DelEn= 6.23D-09 Conv= 1.00D-07 ErrA1= 5.77D-06 Conv= 1.00D-05 + Largest amplitude= 6.00D-02 + Time for triples= 5.29 seconds. + T4(CCSD)= -0.94462164D-02 + T5(CCSD)= 0.33228026D-03 + CCSD(T)= -0.15119371085D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) + (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (B) (A) (B) (A) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604 + Alpha occ. eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 + Alpha virt. eigenvalues -- 0.18720 0.19227 0.30848 0.81889 0.82070 + Alpha virt. eigenvalues -- 1.11959 1.14175 1.15864 1.21293 1.28112 + Alpha virt. eigenvalues -- 1.33826 1.46742 1.50721 1.64609 1.67035 + Alpha virt. eigenvalues -- 1.95181 2.00480 2.42532 2.42807 2.75038 + Alpha virt. eigenvalues -- 2.77311 2.87951 3.23972 3.29272 3.45024 + Alpha virt. eigenvalues -- 3.53918 3.89356 3.94246 4.23636 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604 + 1 1 O 1S 0.70509 0.70514 -0.14937 -0.15046 0.01625 + 2 2S 0.01069 0.01083 0.31537 0.32930 -0.03098 + 3 3S -0.00215 -0.00353 0.29560 0.33914 -0.10365 + 4 4PX 0.00079 0.00079 0.02773 0.06475 0.15226 + 5 4PY -0.00082 -0.00056 -0.07577 0.07515 0.19700 + 6 4PZ 0.00059 0.00059 0.02498 0.03725 0.29899 + 7 5PX -0.00041 -0.00025 -0.00488 0.00586 0.06050 + 8 5PY 0.00034 0.00147 -0.03368 0.02973 0.10911 + 9 5PZ -0.00028 -0.00026 0.00459 0.00129 0.16959 + 10 6D 0 0.00015 0.00016 -0.00793 0.00304 0.01148 + 11 6D+1 0.00001 0.00002 0.00245 0.00408 0.01076 + 12 6D-1 0.00000 0.00002 -0.00204 0.00194 -0.00617 + 13 6D+2 0.00026 0.00030 -0.01157 0.00885 0.01964 + 14 6D-2 0.00004 0.00000 0.00009 0.00041 0.00551 + 15 2 O 1S 0.70509 -0.70514 -0.14937 0.15046 0.01625 + 16 2S 0.01069 -0.01083 0.31537 -0.32930 -0.03098 + 17 3S -0.00215 0.00353 0.29560 -0.33914 -0.10365 + 18 4PX -0.00079 0.00079 -0.02773 0.06475 -0.15226 + 19 4PY 0.00082 -0.00056 0.07577 0.07515 -0.19700 + 20 4PZ 0.00059 -0.00059 0.02498 -0.03725 0.29899 + 21 5PX 0.00041 -0.00025 0.00488 0.00586 -0.06050 + 22 5PY -0.00034 0.00147 0.03368 0.02973 -0.10911 + 23 5PZ -0.00028 0.00026 0.00459 -0.00129 0.16959 + 24 6D 0 0.00015 -0.00016 -0.00793 -0.00304 0.01148 + 25 6D+1 -0.00001 0.00002 -0.00245 0.00408 -0.01076 + 26 6D-1 0.00000 0.00002 0.00204 0.00194 0.00617 + 27 6D+2 0.00026 -0.00030 -0.01157 -0.00885 0.01964 + 28 6D-2 0.00004 0.00000 0.00009 -0.00041 0.00551 + 29 3 H 1S 0.00000 0.00010 0.11184 0.17558 0.25350 + 30 2S 0.00056 0.00008 -0.00273 0.00783 0.05012 + 31 3PX 0.00034 0.00043 -0.02013 -0.02797 -0.03041 + 32 3PY -0.00006 0.00005 -0.00470 -0.00444 -0.00219 + 33 3PZ 0.00023 0.00029 -0.01367 -0.01874 -0.01127 + 34 4 H 1S 0.00000 -0.00010 0.11184 -0.17558 0.25350 + 35 2S 0.00056 -0.00008 -0.00273 -0.00783 0.05012 + 36 3PX -0.00034 0.00043 0.02013 -0.02797 0.03041 + 37 3PY 0.00006 0.00005 0.00470 -0.00444 0.00219 + 38 3PZ 0.00023 -0.00029 -0.01367 0.01874 -0.01127 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 0.18720 + 1 1 O 1S 0.04982 -0.02769 0.03145 0.01871 0.05261 + 2 2S -0.10908 0.07153 -0.06994 -0.04322 -0.05223 + 3 3S -0.21745 0.09754 -0.16061 -0.09059 -0.62656 + 4 4PX 0.36980 0.08706 0.39119 -0.12754 -0.11799 + 5 4PY -0.04117 0.33330 -0.18849 -0.01659 -0.05878 + 6 4PZ 0.06594 -0.26582 -0.13553 0.45725 -0.09090 + 7 5PX 0.21680 0.04985 0.27760 -0.11548 -0.21832 + 8 5PY -0.03833 0.22118 -0.13633 -0.02235 -0.08084 + 9 5PZ 0.01902 -0.20150 -0.10980 0.33895 -0.16806 + 10 6D 0 -0.00347 0.00581 -0.01202 0.00807 0.00090 + 11 6D+1 0.01006 -0.00341 0.00599 0.00838 -0.00872 + 12 6D-1 0.00101 0.01443 0.00237 0.00302 0.00069 + 13 6D+2 0.00696 0.02104 -0.00034 -0.00160 -0.00283 + 14 6D-2 -0.01308 0.00596 0.00011 0.00495 -0.00251 + 15 2 O 1S -0.04982 -0.02769 0.03145 -0.01871 0.05261 + 16 2S 0.10908 0.07153 -0.06994 0.04322 -0.05223 + 17 3S 0.21745 0.09754 -0.16061 0.09059 -0.62656 + 18 4PX 0.36980 -0.08706 -0.39119 -0.12754 0.11799 + 19 4PY -0.04117 -0.33330 0.18849 -0.01659 0.05878 + 20 4PZ -0.06594 -0.26582 -0.13553 -0.45725 -0.09090 + 21 5PX 0.21680 -0.04985 -0.27760 -0.11548 0.21832 + 22 5PY -0.03833 -0.22118 0.13633 -0.02235 0.08084 + 23 5PZ -0.01902 -0.20150 -0.10980 -0.33895 -0.16806 + 24 6D 0 0.00347 0.00581 -0.01202 -0.00807 0.00090 + 25 6D+1 0.01006 0.00341 -0.00599 0.00838 0.00872 + 26 6D-1 0.00101 -0.01443 -0.00237 0.00302 -0.00069 + 27 6D+2 -0.00696 0.02104 -0.00034 0.00160 -0.00283 + 28 6D-2 0.01308 0.00596 0.00011 -0.00495 -0.00251 + 29 3 H 1S 0.21011 0.04636 0.14815 0.11502 0.05501 + 30 2S 0.04155 0.03129 0.00350 0.02846 0.92941 + 31 3PX -0.01679 -0.00256 -0.00022 -0.02157 -0.01256 + 32 3PY -0.01247 0.01069 -0.00680 -0.00063 -0.00457 + 33 3PZ -0.01729 -0.01582 -0.01947 0.01246 -0.00769 + 34 4 H 1S -0.21011 0.04636 0.14815 -0.11502 0.05501 + 35 2S -0.04155 0.03129 0.00350 -0.02846 0.92941 + 36 3PX -0.01679 0.00256 0.00022 -0.02157 0.01256 + 37 3PY -0.01247 -0.01069 0.00680 -0.00063 0.00457 + 38 3PZ 0.01729 -0.01582 -0.01947 -0.01246 -0.00769 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.19227 0.30848 0.81889 0.82070 1.11959 + 1 1 O 1S 0.06225 0.04111 0.03474 0.01740 0.03913 + 2 2S -0.09257 -0.10565 -0.18394 -0.09494 -0.09169 + 3 3S -0.60007 -0.22330 0.13836 0.15700 -0.61053 + 4 4PX -0.11967 0.09780 -0.13820 -0.29088 0.45861 + 5 4PY 0.18733 0.42895 0.07720 0.02645 -0.42339 + 6 4PZ -0.07812 0.05621 -0.18634 -0.12195 -0.03163 + 7 5PX -0.25717 0.17336 -0.09081 -0.08435 -0.62204 + 8 5PY 0.17160 0.75558 -0.05498 -0.10302 0.75816 + 9 5PZ -0.14208 0.10814 -0.08043 -0.04018 -0.15916 + 10 6D 0 -0.00361 -0.00655 -0.01451 -0.00172 0.01077 + 11 6D+1 -0.00669 0.00056 0.06715 0.06317 0.00143 + 12 6D-1 0.00163 0.00647 0.00823 0.02505 -0.00388 + 13 6D+2 -0.01331 -0.00994 0.02914 0.05322 0.01739 + 14 6D-2 0.00551 0.00506 0.03789 0.01225 0.00407 + 15 2 O 1S -0.06225 -0.04111 -0.03474 0.01740 -0.03913 + 16 2S 0.09257 0.10565 0.18394 -0.09494 0.09169 + 17 3S 0.60007 0.22330 -0.13836 0.15700 0.61053 + 18 4PX -0.11967 0.09780 -0.13820 0.29088 0.45861 + 19 4PY 0.18733 0.42895 0.07720 -0.02645 -0.42339 + 20 4PZ 0.07812 -0.05621 0.18634 -0.12195 0.03163 + 21 5PX -0.25717 0.17336 -0.09081 0.08435 -0.62204 + 22 5PY 0.17160 0.75558 -0.05498 0.10302 0.75816 + 23 5PZ 0.14208 -0.10814 0.08043 -0.04018 0.15916 + 24 6D 0 0.00361 0.00655 0.01451 -0.00172 -0.01077 + 25 6D+1 -0.00669 0.00056 0.06715 -0.06317 0.00143 + 26 6D-1 0.00163 0.00647 0.00823 -0.02505 -0.00388 + 27 6D+2 0.01331 0.00994 -0.02914 0.05322 -0.01739 + 28 6D-2 -0.00551 -0.00506 -0.03789 0.01225 -0.00407 + 29 3 H 1S 0.05695 -0.05449 0.89796 0.83978 0.33657 + 30 2S 0.97802 -0.61065 -0.74590 -0.60302 0.04968 + 31 3PX -0.01912 0.00062 0.16713 0.18977 -0.12801 + 32 3PY 0.01651 0.01993 0.05438 0.04608 -0.00420 + 33 3PZ -0.01452 -0.00070 0.11570 0.12500 -0.06679 + 34 4 H 1S -0.05695 0.05449 -0.89796 0.83978 -0.33657 + 35 2S -0.97802 0.61065 0.74590 -0.60302 -0.04968 + 36 3PX -0.01912 0.00062 0.16713 -0.18977 -0.12801 + 37 3PY 0.01651 0.01993 0.05438 -0.04608 -0.00420 + 38 3PZ 0.01452 0.00070 -0.11570 0.12500 0.06679 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.14175 1.15864 1.21293 1.28112 1.33826 + 1 1 O 1S -0.02129 -0.01618 0.02840 0.00082 -0.02307 + 2 2S 0.11381 0.06119 -0.05861 -0.07204 0.30990 + 3 3S 0.21769 0.32076 -0.40983 0.12290 -0.42205 + 4 4PX 0.03060 -0.37996 -0.27218 -0.24545 -0.31261 + 5 4PY -0.01636 -0.30331 -0.24388 -0.41854 0.53659 + 6 4PZ -0.62146 0.14499 0.47694 -0.30938 0.04632 + 7 5PX 0.29216 0.92569 0.17370 0.63406 0.59116 + 8 5PY 0.09794 0.30948 0.78099 1.01720 -0.53873 + 9 5PZ 0.71713 0.06098 -0.74814 0.76400 0.02752 + 10 6D 0 -0.00664 -0.02270 0.00552 0.01071 0.03681 + 11 6D+1 0.00294 0.00650 0.01925 -0.00493 -0.03025 + 12 6D-1 -0.00360 0.01263 -0.02044 0.01913 -0.01985 + 13 6D+2 -0.01520 -0.05459 0.01631 0.02417 0.05408 + 14 6D-2 0.00568 0.02139 -0.01871 -0.01750 0.01386 + 15 2 O 1S -0.02129 -0.01618 -0.02840 -0.00082 -0.02307 + 16 2S 0.11381 0.06119 0.05861 0.07204 0.30990 + 17 3S 0.21769 0.32076 0.40983 -0.12290 -0.42205 + 18 4PX -0.03060 0.37996 -0.27218 -0.24545 0.31261 + 19 4PY 0.01636 0.30331 -0.24388 -0.41854 -0.53659 + 20 4PZ -0.62146 0.14499 -0.47694 0.30938 0.04632 + 21 5PX -0.29216 -0.92569 0.17370 0.63406 -0.59116 + 22 5PY -0.09794 -0.30948 0.78099 1.01720 0.53873 + 23 5PZ 0.71713 0.06098 0.74814 -0.76400 0.02752 + 24 6D 0 -0.00664 -0.02270 -0.00552 -0.01071 0.03681 + 25 6D+1 -0.00294 -0.00650 0.01925 -0.00493 0.03025 + 26 6D-1 0.00360 -0.01263 -0.02044 0.01913 0.01985 + 27 6D+2 -0.01520 -0.05459 -0.01631 -0.02417 0.05408 + 28 6D-2 0.00568 0.02139 0.01871 0.01750 0.01386 + 29 3 H 1S -0.35148 -0.45803 0.25698 -0.40134 -0.31574 + 30 2S -0.11554 -0.03267 -0.28859 -0.57663 0.21988 + 31 3PX 0.10763 0.09625 0.02964 0.22268 0.04086 + 32 3PY 0.01433 0.27499 -0.23944 -0.00199 -0.06454 + 33 3PZ 0.12055 0.10089 0.00492 0.14580 -0.05982 + 34 4 H 1S -0.35148 -0.45803 -0.25698 0.40134 -0.31574 + 35 2S -0.11554 -0.03267 0.28859 0.57663 0.21988 + 36 3PX -0.10763 -0.09625 0.02964 0.22268 -0.04086 + 37 3PY -0.01433 -0.27499 -0.23944 -0.00199 0.06454 + 38 3PZ 0.12055 0.10089 -0.00492 -0.14580 -0.05982 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.46742 1.50721 1.64609 1.67035 1.95181 + 1 1 O 1S -0.00899 -0.00213 -0.00621 0.01322 0.02620 + 2 2S -0.02073 0.15536 0.08333 -0.74801 -0.92888 + 3 3S 0.22299 -0.34691 -0.03568 1.22152 0.93541 + 4 4PX -0.08276 0.05191 -0.12791 -0.11808 0.00626 + 5 4PY -0.09986 0.12560 -0.10470 0.00848 0.25634 + 6 4PZ 0.13537 -0.00098 0.11291 0.05432 -0.10640 + 7 5PX 0.08816 0.00918 0.27889 0.69132 0.09525 + 8 5PY -0.21211 -0.25803 -0.12341 0.31991 -0.35687 + 9 5PZ 0.06587 -0.23177 -0.42249 0.06190 0.27667 + 10 6D 0 -0.04526 0.09230 0.06240 0.06843 0.04930 + 11 6D+1 -0.04748 0.03134 0.01297 -0.00703 -0.07464 + 12 6D-1 0.00577 0.06186 0.00431 -0.08587 0.08346 + 13 6D+2 0.02638 -0.03026 -0.04622 0.00154 0.07590 + 14 6D-2 0.09340 0.00510 0.09144 -0.00942 0.05027 + 15 2 O 1S 0.00899 -0.00213 0.00621 0.01322 0.02620 + 16 2S 0.02073 0.15536 -0.08333 -0.74801 -0.92888 + 17 3S -0.22299 -0.34691 0.03568 1.22152 0.93541 + 18 4PX -0.08276 -0.05191 -0.12791 0.11808 -0.00626 + 19 4PY -0.09986 -0.12560 -0.10470 -0.00848 -0.25634 + 20 4PZ -0.13537 -0.00098 -0.11291 0.05432 -0.10640 + 21 5PX 0.08816 -0.00918 0.27889 -0.69132 -0.09525 + 22 5PY -0.21211 0.25803 -0.12341 -0.31991 0.35687 + 23 5PZ -0.06587 -0.23177 0.42249 0.06190 0.27667 + 24 6D 0 0.04526 0.09230 -0.06240 0.06843 0.04930 + 25 6D+1 -0.04748 -0.03134 0.01297 0.00703 0.07464 + 26 6D-1 0.00577 -0.06186 0.00431 0.08587 -0.08346 + 27 6D+2 -0.02638 -0.03026 0.04622 0.00154 0.07590 + 28 6D-2 -0.09340 0.00510 -0.09144 -0.00942 0.05027 + 29 3 H 1S -0.04944 0.08855 0.04923 -0.43584 -0.19926 + 30 2S -0.05110 0.12648 -0.07735 -0.34318 -0.25939 + 31 3PX 0.24404 -0.44124 -0.38234 0.09226 -0.03245 + 32 3PY 0.46757 0.20438 0.47093 -0.42909 0.45240 + 33 3PZ -0.43929 0.48450 0.37706 0.37271 -0.17815 + 34 4 H 1S 0.04944 0.08855 -0.04923 -0.43584 -0.19926 + 35 2S 0.05110 0.12648 0.07735 -0.34318 -0.25939 + 36 3PX 0.24404 0.44124 -0.38234 -0.09226 0.03245 + 37 3PY 0.46757 -0.20438 0.47093 0.42909 -0.45240 + 38 3PZ 0.43929 0.48450 -0.37706 0.37271 -0.17815 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 2.00480 2.42532 2.42807 2.75038 2.77311 + 1 1 O 1S -0.02511 -0.01581 -0.02054 0.01141 -0.02047 + 2 2S -1.19062 0.11889 0.65201 -0.10318 0.13035 + 3 3S 2.65806 0.53477 -0.24888 -0.01387 0.17128 + 4 4PX 0.14536 0.45402 0.39459 -0.10897 0.02878 + 5 4PY 0.09427 0.23284 0.02817 0.07135 -0.18802 + 6 4PZ 0.13887 0.26876 0.28605 -0.03301 0.03292 + 7 5PX 0.29652 0.01049 0.06684 0.10323 0.15401 + 8 5PY -1.03379 -0.10083 0.33421 0.05739 0.19985 + 9 5PZ 0.14242 0.10351 -0.02886 0.03028 0.10029 + 10 6D 0 0.08072 -0.01650 -0.00635 -0.26923 0.29204 + 11 6D+1 -0.12619 -0.08711 -0.06545 0.03363 -0.23026 + 12 6D-1 -0.00097 0.03835 -0.03971 0.53848 0.37376 + 13 6D+2 0.04046 -0.11116 -0.04394 -0.27186 0.38502 + 14 6D-2 -0.02937 -0.03311 -0.02329 -0.08824 -0.08406 + 15 2 O 1S 0.02511 -0.01581 0.02054 0.01141 -0.02047 + 16 2S 1.19062 0.11889 -0.65201 -0.10318 0.13035 + 17 3S -2.65806 0.53477 0.24888 -0.01387 0.17128 + 18 4PX 0.14536 -0.45402 0.39459 0.10897 -0.02878 + 19 4PY 0.09427 -0.23284 0.02817 -0.07135 0.18802 + 20 4PZ -0.13887 0.26876 -0.28605 -0.03301 0.03292 + 21 5PX 0.29652 -0.01049 0.06684 -0.10323 -0.15401 + 22 5PY -1.03379 0.10083 0.33421 -0.05739 -0.19985 + 23 5PZ -0.14242 0.10351 0.02886 0.03028 0.10029 + 24 6D 0 -0.08072 -0.01650 0.00635 -0.26923 0.29204 + 25 6D+1 -0.12619 0.08711 -0.06545 -0.03363 0.23026 + 26 6D-1 -0.00097 -0.03835 -0.03971 -0.53848 -0.37376 + 27 6D+2 -0.04046 -0.11116 0.04394 -0.27186 0.38502 + 28 6D-2 0.02937 -0.03311 0.02329 -0.08824 -0.08406 + 29 3 H 1S -0.59014 -0.36063 -0.21597 0.00740 -0.18096 + 30 2S -0.15295 -0.23534 -0.26718 0.03458 -0.07308 + 31 3PX 0.24144 0.73476 0.69236 -0.08073 0.15862 + 32 3PY 0.18118 0.23877 0.13560 -0.27068 -0.09208 + 33 3PZ 0.23573 0.43596 0.49854 -0.05294 0.07146 + 34 4 H 1S 0.59014 -0.36063 0.21597 0.00740 -0.18096 + 35 2S 0.15295 -0.23534 0.26718 0.03458 -0.07308 + 36 3PX 0.24144 -0.73476 0.69236 0.08073 -0.15862 + 37 3PY 0.18118 -0.23877 0.13560 0.27068 0.09208 + 38 3PZ -0.23573 0.43596 -0.49854 -0.05294 0.07146 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 2.87951 3.23972 3.29272 3.45024 3.53918 + 1 1 O 1S 0.00111 0.00202 -0.00290 0.00373 0.00161 + 2 2S -0.01207 0.00199 -0.01841 0.08014 0.10060 + 3 3S -0.02049 -0.05656 0.10018 -0.18542 -0.10585 + 4 4PX 0.01778 -0.01017 0.02105 0.03211 0.03799 + 5 4PY 0.00385 -0.00375 0.00277 0.00038 -0.05388 + 6 4PZ -0.03966 -0.02194 -0.00333 0.06196 0.01534 + 7 5PX 0.08823 -0.14186 -0.04661 -0.03694 -0.22715 + 8 5PY 0.24382 -0.00300 -0.02323 0.18473 0.14871 + 9 5PZ 0.14168 0.09998 0.17939 -0.19566 -0.06368 + 10 6D 0 0.07402 0.57963 0.58782 -0.00203 0.02968 + 11 6D+1 -0.12555 0.26448 0.30131 -0.10663 -0.15667 + 12 6D-1 -0.13758 0.08435 0.03825 0.74517 0.10956 + 13 6D+2 -0.05644 -0.36515 -0.34428 -0.03177 -0.09630 + 14 6D-2 0.66122 -0.02669 -0.03447 0.13753 0.74824 + 15 2 O 1S -0.00111 0.00202 0.00290 -0.00373 0.00161 + 16 2S 0.01207 0.00199 0.01841 -0.08014 0.10060 + 17 3S 0.02049 -0.05656 -0.10018 0.18542 -0.10585 + 18 4PX 0.01778 0.01017 0.02105 0.03211 -0.03799 + 19 4PY 0.00385 0.00375 0.00277 0.00038 0.05388 + 20 4PZ 0.03966 -0.02194 0.00333 -0.06196 0.01534 + 21 5PX 0.08823 0.14186 -0.04661 -0.03694 0.22715 + 22 5PY 0.24382 0.00300 -0.02323 0.18473 -0.14871 + 23 5PZ -0.14168 0.09998 -0.17939 0.19566 -0.06368 + 24 6D 0 -0.07402 0.57963 -0.58782 0.00203 0.02968 + 25 6D+1 -0.12555 -0.26448 0.30131 -0.10663 0.15667 + 26 6D-1 -0.13758 -0.08435 0.03825 0.74517 -0.10956 + 27 6D+2 0.05644 -0.36515 0.34428 0.03177 -0.09630 + 28 6D-2 -0.66122 -0.02669 0.03447 -0.13753 0.74824 + 29 3 H 1S -0.11172 0.05833 -0.05898 0.04406 0.12701 + 30 2S -0.05228 0.01112 -0.01087 -0.02005 0.00000 + 31 3PX 0.07229 0.17945 0.24488 0.06566 0.04197 + 32 3PY -0.32186 -0.01696 0.00748 -0.20664 -0.30524 + 33 3PZ 0.05765 -0.35252 -0.28657 0.05695 0.03400 + 34 4 H 1S 0.11172 0.05833 0.05898 -0.04406 0.12701 + 35 2S 0.05228 0.01112 0.01087 0.02005 0.00000 + 36 3PX 0.07229 -0.17945 0.24488 0.06566 -0.04197 + 37 3PY -0.32186 0.01696 0.00748 -0.20664 0.30524 + 38 3PZ -0.05765 -0.35252 0.28657 -0.05695 0.03400 + 36 37 38 + V V V + Eigenvalues -- 3.89356 3.94246 4.23636 + 1 1 O 1S -0.06028 0.03243 0.01536 + 2 2S -0.54387 0.13218 0.32859 + 3 3S 2.13337 -1.08946 -0.32782 + 4 4PX 0.17705 -0.24251 0.13260 + 5 4PY 0.02161 -0.06742 0.04933 + 6 4PZ 0.12870 -0.15377 0.09766 + 7 5PX 0.51616 -0.66635 0.34818 + 8 5PY -0.71552 -0.12994 0.76258 + 9 5PZ 0.40257 -0.38798 0.25697 + 10 6D 0 -0.42069 0.08985 0.29499 + 11 6D+1 0.67377 -0.73036 0.34812 + 12 6D-1 0.06303 -0.16316 0.06206 + 13 6D+2 -0.13746 -0.41174 0.80009 + 14 6D-2 0.18824 -0.18403 0.12894 + 15 2 O 1S 0.06028 0.03243 -0.01536 + 16 2S 0.54387 0.13218 -0.32859 + 17 3S -2.13337 -1.08946 0.32782 + 18 4PX 0.17705 0.24251 0.13260 + 19 4PY 0.02161 0.06742 0.04933 + 20 4PZ -0.12870 -0.15377 -0.09766 + 21 5PX 0.51616 0.66635 0.34818 + 22 5PY -0.71552 0.12994 0.76258 + 23 5PZ -0.40257 -0.38798 -0.25697 + 24 6D 0 0.42069 0.08985 -0.29499 + 25 6D+1 0.67377 0.73036 0.34812 + 26 6D-1 0.06303 0.16316 0.06206 + 27 6D+2 0.13746 -0.41174 -0.80009 + 28 6D-2 -0.18824 -0.18403 -0.12894 + 29 3 H 1S -1.04570 1.16548 -0.62130 + 30 2S -0.13202 0.17935 -0.21086 + 31 3PX 0.47920 -0.64399 0.40341 + 32 3PY 0.15969 -0.13140 0.07205 + 33 3PZ 0.34658 -0.40644 0.28211 + 34 4 H 1S 1.04570 1.16548 0.62130 + 35 2S 0.13202 0.17935 0.21086 + 36 3PX 0.47920 0.64399 0.40341 + 37 3PY 0.15969 0.13140 0.07205 + 38 3PZ -0.34658 -0.40644 -0.28211 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04418 + 2 2S -0.09240 0.23287 + 3 3S -0.12115 0.25390 0.30396 + 4 4PX 0.01563 -0.03059 -0.10882 0.34177 + 5 4PY -0.01528 0.03696 0.05591 -0.02507 0.19878 + 6 4PZ 0.01130 -0.02559 -0.07090 -0.06146 -0.01355 + 7 5PX 0.01636 -0.03600 -0.08213 0.21729 -0.02999 + 8 5PY -0.00914 0.02631 0.04264 -0.02779 0.12764 + 9 5PZ 0.01091 -0.02684 -0.05264 -0.07066 -0.01971 + 10 6D 0 0.00057 -0.00056 0.00002 -0.00479 0.00730 + 11 6D+1 0.00016 -0.00034 -0.00325 0.00667 -0.00058 + 12 6D-1 -0.00029 0.00081 0.00123 0.00130 0.00336 + 13 6D+2 0.00084 -0.00050 -0.00172 0.00772 0.01223 + 14 6D-2 -0.00068 0.00162 0.00255 -0.00404 0.00353 + 15 2 O 1S -0.00121 0.00390 0.01094 0.00193 0.01285 + 16 2S 0.00390 -0.01178 -0.02465 -0.00360 -0.02294 + 17 3S 0.01094 -0.02465 -0.03708 -0.01502 -0.01598 + 18 4PX -0.00193 0.00360 0.01502 -0.02735 0.00858 + 19 4PY -0.01285 0.02294 0.01598 0.00858 -0.18355 + 20 4PZ -0.00201 0.00377 0.01537 0.00158 0.00146 + 21 5PX -0.00118 0.00254 0.01274 -0.02673 0.01685 + 22 5PY -0.00240 0.00360 -0.00177 0.00900 -0.11928 + 23 5PZ -0.00291 0.00576 0.01616 0.00157 -0.00709 + 24 6D 0 0.00130 -0.00263 -0.00209 -0.00055 0.00683 + 25 6D+1 -0.00004 0.00011 0.00012 -0.00084 0.00009 + 26 6D-1 -0.00005 -0.00002 -0.00090 -0.00107 -0.00325 + 27 6D+2 0.00245 -0.00496 -0.00498 0.00102 0.01142 + 28 6D-2 0.00057 -0.00107 -0.00252 0.00685 0.00256 + 29 3 H 1S -0.02294 0.05030 -0.00905 0.17809 0.03163 + 30 2S 0.00235 -0.00360 -0.01247 0.02389 0.01825 + 31 3PX 0.00608 -0.01201 -0.00690 -0.01077 -0.00633 + 32 3PY 0.00019 -0.00025 0.00224 -0.00701 0.00496 + 33 3PZ 0.00425 -0.00855 -0.00501 -0.02029 -0.00369 + 34 4 H 1S 0.00451 -0.00956 -0.01592 0.02929 0.02636 + 35 2S -0.00062 0.00277 0.00544 -0.00059 0.02144 + 36 3PX 0.00045 -0.00087 -0.00087 0.00023 0.00423 + 37 3PY -0.00005 0.00010 0.00029 -0.00263 -0.00458 + 38 3PZ -0.00055 0.00109 0.00244 -0.00189 -0.00188 + 6 7 8 9 10 + 6 4PZ 0.39386 + 7 5PX -0.07120 0.14360 + 8 5PY -0.02017 -0.02561 0.08340 + 9 5PZ 0.27555 -0.06530 -0.01951 0.19669 + 10 6D 0 0.00689 -0.00398 0.00449 0.00473 0.00046 + 11 6D+1 0.00802 0.00337 -0.00093 0.00490 0.00006 + 12 6D-1 -0.00453 0.00090 0.00222 -0.00318 0.00003 + 13 6D+2 0.00009 0.00395 0.00727 -0.00133 0.00043 + 14 6D-2 0.00147 -0.00275 0.00231 0.00115 0.00018 + 15 2 O 1S -0.00201 0.00118 0.00240 -0.00291 0.00130 + 16 2S 0.00377 -0.00254 -0.00360 0.00576 -0.00263 + 17 3S 0.01537 -0.01274 0.00177 0.01616 -0.00209 + 18 4PX -0.00158 -0.02673 0.00900 -0.00157 0.00055 + 19 4PY -0.00146 0.01685 -0.11928 0.00709 -0.00683 + 20 4PZ -0.03577 0.00538 0.00310 -0.03702 -0.00026 + 21 5PX -0.00538 -0.02286 0.01450 -0.00472 0.00065 + 22 5PY -0.00310 0.01450 -0.07769 0.00298 -0.00440 + 23 5PZ -0.03702 0.00472 -0.00298 -0.03381 -0.00061 + 24 6D 0 -0.00026 -0.00065 0.00440 -0.00061 0.00029 + 25 6D+1 0.00127 -0.00090 0.00003 0.00117 0.00003 + 26 6D-1 0.00757 -0.00113 -0.00231 0.00527 0.00003 + 27 6D+2 -0.00002 0.00045 0.00720 -0.00053 0.00045 + 28 6D-2 -0.00137 0.00407 0.00150 -0.00171 0.00001 + 29 3 H 1S 0.11918 0.09153 0.00855 0.06111 0.00124 + 30 2S 0.02217 0.01134 0.01001 0.01225 0.00085 + 31 3PX -0.02090 -0.00324 -0.00288 -0.01238 -0.00040 + 32 3PY -0.00397 -0.00412 0.00357 -0.00226 0.00018 + 33 3PZ 0.00699 -0.01211 -0.00179 0.00722 0.00022 + 34 4 H 1S -0.02680 0.02493 0.01935 -0.02531 -0.00022 + 35 2S -0.00992 -0.00019 0.01400 -0.00865 0.00063 + 36 3PX -0.00313 0.00062 0.00347 -0.00296 0.00000 + 37 3PY 0.00141 -0.00119 -0.00285 0.00134 -0.00013 + 38 3PZ -0.00072 -0.00151 -0.00144 -0.00052 0.00002 + 11 12 13 14 15 + 11 6D+1 0.00036 + 12 6D-1 -0.00006 0.00027 + 13 6D+2 0.00020 0.00022 0.00109 + 14 6D-2 -0.00005 0.00005 0.00014 0.00026 + 15 2 O 1S 0.00004 0.00005 0.00245 0.00057 1.04418 + 16 2S -0.00011 0.00002 -0.00496 -0.00107 -0.09240 + 17 3S -0.00012 0.00090 -0.00498 -0.00252 -0.12115 + 18 4PX -0.00084 -0.00107 -0.00102 -0.00685 -0.01563 + 19 4PY 0.00009 -0.00325 -0.01142 -0.00256 0.01528 + 20 4PZ -0.00127 -0.00757 -0.00002 -0.00137 0.01130 + 21 5PX -0.00090 -0.00113 -0.00045 -0.00407 -0.01636 + 22 5PY 0.00003 -0.00231 -0.00720 -0.00150 0.00914 + 23 5PZ -0.00117 -0.00527 -0.00053 -0.00171 0.01091 + 24 6D 0 -0.00003 -0.00003 0.00045 0.00001 0.00057 + 25 6D+1 0.00002 0.00015 -0.00002 -0.00013 -0.00016 + 26 6D-1 0.00015 -0.00024 -0.00019 -0.00005 0.00029 + 27 6D+2 0.00002 0.00019 0.00083 0.00033 0.00084 + 28 6D-2 0.00013 0.00005 0.00033 -0.00013 -0.00068 + 29 3 H 1S 0.00753 0.00013 0.00744 -0.00041 0.00451 + 30 2S 0.00114 0.00030 0.00199 0.00006 -0.00062 + 31 3PX -0.00083 0.00005 -0.00075 -0.00008 -0.00045 + 32 3PY -0.00026 0.00014 0.00011 0.00021 0.00005 + 33 3PZ -0.00036 -0.00019 -0.00070 0.00012 -0.00055 + 34 4 H 1S -0.00006 -0.00167 0.00178 0.00381 -0.02294 + 35 2S -0.00024 0.00001 0.00136 0.00086 0.00235 + 36 3PX -0.00009 -0.00033 0.00009 0.00029 -0.00608 + 37 3PY -0.00004 -0.00018 -0.00036 0.00011 -0.00019 + 38 3PZ -0.00007 -0.00016 -0.00008 -0.00044 0.00425 + 16 17 18 19 20 + 16 2S 0.23287 + 17 3S 0.25390 0.30396 + 18 4PX 0.03059 0.10882 0.34177 + 19 4PY -0.03696 -0.05591 -0.02507 0.19878 + 20 4PZ -0.02559 -0.07090 0.06146 0.01355 0.39386 + 21 5PX 0.03600 0.08213 0.21729 -0.02999 0.07120 + 22 5PY -0.02631 -0.04264 -0.02779 0.12764 0.02017 + 23 5PZ -0.02684 -0.05264 0.07066 0.01971 0.27555 + 24 6D 0 -0.00056 0.00002 0.00479 -0.00730 0.00689 + 25 6D+1 0.00034 0.00325 0.00667 -0.00058 -0.00802 + 26 6D-1 -0.00081 -0.00123 0.00130 0.00336 0.00453 + 27 6D+2 -0.00050 -0.00172 -0.00772 -0.01223 0.00009 + 28 6D-2 0.00162 0.00255 0.00404 -0.00353 0.00147 + 29 3 H 1S -0.00956 -0.01592 -0.02929 -0.02636 -0.02680 + 30 2S 0.00277 0.00544 0.00059 -0.02144 -0.00992 + 31 3PX 0.00087 0.00087 0.00023 0.00423 0.00313 + 32 3PY -0.00010 -0.00029 -0.00263 -0.00458 -0.00141 + 33 3PZ 0.00109 0.00244 0.00189 0.00188 -0.00072 + 34 4 H 1S 0.05030 -0.00905 -0.17809 -0.03163 0.11918 + 35 2S -0.00360 -0.01247 -0.02389 -0.01825 0.02217 + 36 3PX 0.01201 0.00690 -0.01077 -0.00633 0.02090 + 37 3PY 0.00025 -0.00224 -0.00701 0.00496 0.00397 + 38 3PZ -0.00855 -0.00501 0.02029 0.00369 0.00699 + 21 22 23 24 25 + 21 5PX 0.14360 + 22 5PY -0.02561 0.08340 + 23 5PZ 0.06530 0.01951 0.19669 + 24 6D 0 0.00398 -0.00449 0.00473 0.00046 + 25 6D+1 0.00337 -0.00093 -0.00490 -0.00006 0.00036 + 26 6D-1 0.00090 0.00222 0.00318 -0.00003 -0.00006 + 27 6D+2 -0.00395 -0.00727 -0.00133 0.00043 -0.00020 + 28 6D-2 0.00275 -0.00231 0.00115 0.00018 0.00005 + 29 3 H 1S -0.02493 -0.01935 -0.02531 -0.00022 0.00006 + 30 2S 0.00019 -0.01400 -0.00865 0.00063 0.00024 + 31 3PX 0.00062 0.00347 0.00296 0.00000 -0.00009 + 32 3PY -0.00119 -0.00285 -0.00134 0.00013 -0.00004 + 33 3PZ 0.00151 0.00144 -0.00052 0.00002 0.00007 + 34 4 H 1S -0.09153 -0.00855 0.06111 0.00124 -0.00753 + 35 2S -0.01134 -0.01001 0.01225 0.00085 -0.00114 + 36 3PX -0.00324 -0.00288 0.01238 0.00040 -0.00083 + 37 3PY -0.00412 0.00357 0.00226 -0.00018 -0.00026 + 38 3PZ 0.01211 0.00179 0.00722 0.00022 0.00036 + 26 27 28 29 30 + 26 6D-1 0.00027 + 27 6D+2 -0.00022 0.00109 + 28 6D-2 -0.00005 0.00014 0.00026 + 29 3 H 1S 0.00167 0.00178 0.00381 0.18907 + 30 2S -0.00001 0.00136 0.00086 0.02775 0.00611 + 31 3PX -0.00033 -0.00009 -0.00029 -0.02103 -0.00308 + 32 3PY -0.00018 0.00036 -0.00011 -0.00507 -0.00036 + 33 3PZ 0.00016 -0.00008 -0.00044 -0.01349 -0.00160 + 34 4 H 1S -0.00013 0.00744 -0.00041 0.01266 0.00099 + 35 2S -0.00030 0.00199 0.00006 0.00099 0.00091 + 36 3PX 0.00005 0.00075 0.00008 -0.00081 0.00002 + 37 3PY 0.00014 -0.00011 -0.00021 -0.00188 -0.00079 + 38 3PZ 0.00019 -0.00070 0.00012 -0.00251 -0.00058 + 31 32 33 34 35 + 31 3PX 0.00287 + 32 3PY 0.00048 0.00036 + 33 3PZ 0.00121 0.00034 0.00175 + 34 4 H 1S 0.00081 0.00188 -0.00251 0.18907 + 35 2S -0.00002 0.00079 -0.00058 0.02775 0.00611 + 36 3PX 0.00019 0.00021 -0.00012 0.02103 0.00308 + 37 3PY 0.00021 -0.00001 0.00024 0.00507 0.00036 + 38 3PZ 0.00012 -0.00024 0.00014 -0.01349 -0.00160 + 36 37 38 + 36 3PX 0.00287 + 37 3PY 0.00048 0.00036 + 38 3PZ -0.00121 -0.00034 0.00175 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04418 + 2 2S -0.09240 0.23287 + 3 3S -0.12115 0.25390 0.30396 + 4 4PX 0.01563 -0.03059 -0.10882 0.34177 + 5 4PY -0.01528 0.03696 0.05591 -0.02507 0.19878 + 6 4PZ 0.01130 -0.02559 -0.07090 -0.06146 -0.01355 + 7 5PX 0.01636 -0.03600 -0.08213 0.21729 -0.02999 + 8 5PY -0.00914 0.02631 0.04264 -0.02779 0.12764 + 9 5PZ 0.01091 -0.02684 -0.05264 -0.07066 -0.01971 + 10 6D 0 0.00057 -0.00056 0.00002 -0.00479 0.00730 + 11 6D+1 0.00016 -0.00034 -0.00325 0.00667 -0.00058 + 12 6D-1 -0.00029 0.00081 0.00123 0.00130 0.00336 + 13 6D+2 0.00084 -0.00050 -0.00172 0.00772 0.01223 + 14 6D-2 -0.00068 0.00162 0.00255 -0.00404 0.00353 + 15 2 O 1S -0.00121 0.00390 0.01094 0.00193 0.01285 + 16 2S 0.00390 -0.01178 -0.02465 -0.00360 -0.02294 + 17 3S 0.01094 -0.02465 -0.03708 -0.01502 -0.01598 + 18 4PX -0.00193 0.00360 0.01502 -0.02735 0.00858 + 19 4PY -0.01285 0.02294 0.01598 0.00858 -0.18355 + 20 4PZ -0.00201 0.00377 0.01537 0.00158 0.00146 + 21 5PX -0.00118 0.00254 0.01274 -0.02673 0.01685 + 22 5PY -0.00240 0.00360 -0.00177 0.00900 -0.11928 + 23 5PZ -0.00291 0.00576 0.01616 0.00157 -0.00709 + 24 6D 0 0.00130 -0.00263 -0.00209 -0.00055 0.00683 + 25 6D+1 -0.00004 0.00011 0.00012 -0.00084 0.00009 + 26 6D-1 -0.00005 -0.00002 -0.00090 -0.00107 -0.00325 + 27 6D+2 0.00245 -0.00496 -0.00498 0.00102 0.01142 + 28 6D-2 0.00057 -0.00107 -0.00252 0.00685 0.00256 + 29 3 H 1S -0.02294 0.05030 -0.00905 0.17809 0.03163 + 30 2S 0.00235 -0.00360 -0.01247 0.02389 0.01825 + 31 3PX 0.00608 -0.01201 -0.00690 -0.01077 -0.00633 + 32 3PY 0.00019 -0.00025 0.00224 -0.00701 0.00496 + 33 3PZ 0.00425 -0.00855 -0.00501 -0.02029 -0.00369 + 34 4 H 1S 0.00451 -0.00956 -0.01592 0.02929 0.02636 + 35 2S -0.00062 0.00277 0.00544 -0.00059 0.02144 + 36 3PX 0.00045 -0.00087 -0.00087 0.00023 0.00423 + 37 3PY -0.00005 0.00010 0.00029 -0.00263 -0.00458 + 38 3PZ -0.00055 0.00109 0.00244 -0.00189 -0.00188 + 6 7 8 9 10 + 6 4PZ 0.39386 + 7 5PX -0.07120 0.14360 + 8 5PY -0.02017 -0.02561 0.08340 + 9 5PZ 0.27555 -0.06530 -0.01951 0.19669 + 10 6D 0 0.00689 -0.00398 0.00449 0.00473 0.00046 + 11 6D+1 0.00802 0.00337 -0.00093 0.00490 0.00006 + 12 6D-1 -0.00453 0.00090 0.00222 -0.00318 0.00003 + 13 6D+2 0.00009 0.00395 0.00727 -0.00133 0.00043 + 14 6D-2 0.00147 -0.00275 0.00231 0.00115 0.00018 + 15 2 O 1S -0.00201 0.00118 0.00240 -0.00291 0.00130 + 16 2S 0.00377 -0.00254 -0.00360 0.00576 -0.00263 + 17 3S 0.01537 -0.01274 0.00177 0.01616 -0.00209 + 18 4PX -0.00158 -0.02673 0.00900 -0.00157 0.00055 + 19 4PY -0.00146 0.01685 -0.11928 0.00709 -0.00683 + 20 4PZ -0.03577 0.00538 0.00310 -0.03702 -0.00026 + 21 5PX -0.00538 -0.02286 0.01450 -0.00472 0.00065 + 22 5PY -0.00310 0.01450 -0.07769 0.00298 -0.00440 + 23 5PZ -0.03702 0.00472 -0.00298 -0.03381 -0.00061 + 24 6D 0 -0.00026 -0.00065 0.00440 -0.00061 0.00029 + 25 6D+1 0.00127 -0.00090 0.00003 0.00117 0.00003 + 26 6D-1 0.00757 -0.00113 -0.00231 0.00527 0.00003 + 27 6D+2 -0.00002 0.00045 0.00720 -0.00053 0.00045 + 28 6D-2 -0.00137 0.00407 0.00150 -0.00171 0.00001 + 29 3 H 1S 0.11918 0.09153 0.00855 0.06111 0.00124 + 30 2S 0.02217 0.01134 0.01001 0.01225 0.00085 + 31 3PX -0.02090 -0.00324 -0.00288 -0.01238 -0.00040 + 32 3PY -0.00397 -0.00412 0.00357 -0.00226 0.00018 + 33 3PZ 0.00699 -0.01211 -0.00179 0.00722 0.00022 + 34 4 H 1S -0.02680 0.02493 0.01935 -0.02531 -0.00022 + 35 2S -0.00992 -0.00019 0.01400 -0.00865 0.00063 + 36 3PX -0.00313 0.00062 0.00347 -0.00296 0.00000 + 37 3PY 0.00141 -0.00119 -0.00285 0.00134 -0.00013 + 38 3PZ -0.00072 -0.00151 -0.00144 -0.00052 0.00002 + 11 12 13 14 15 + 11 6D+1 0.00036 + 12 6D-1 -0.00006 0.00027 + 13 6D+2 0.00020 0.00022 0.00109 + 14 6D-2 -0.00005 0.00005 0.00014 0.00026 + 15 2 O 1S 0.00004 0.00005 0.00245 0.00057 1.04418 + 16 2S -0.00011 0.00002 -0.00496 -0.00107 -0.09240 + 17 3S -0.00012 0.00090 -0.00498 -0.00252 -0.12115 + 18 4PX -0.00084 -0.00107 -0.00102 -0.00685 -0.01563 + 19 4PY 0.00009 -0.00325 -0.01142 -0.00256 0.01528 + 20 4PZ -0.00127 -0.00757 -0.00002 -0.00137 0.01130 + 21 5PX -0.00090 -0.00113 -0.00045 -0.00407 -0.01636 + 22 5PY 0.00003 -0.00231 -0.00720 -0.00150 0.00914 + 23 5PZ -0.00117 -0.00527 -0.00053 -0.00171 0.01091 + 24 6D 0 -0.00003 -0.00003 0.00045 0.00001 0.00057 + 25 6D+1 0.00002 0.00015 -0.00002 -0.00013 -0.00016 + 26 6D-1 0.00015 -0.00024 -0.00019 -0.00005 0.00029 + 27 6D+2 0.00002 0.00019 0.00083 0.00033 0.00084 + 28 6D-2 0.00013 0.00005 0.00033 -0.00013 -0.00068 + 29 3 H 1S 0.00753 0.00013 0.00744 -0.00041 0.00451 + 30 2S 0.00114 0.00030 0.00199 0.00006 -0.00062 + 31 3PX -0.00083 0.00005 -0.00075 -0.00008 -0.00045 + 32 3PY -0.00026 0.00014 0.00011 0.00021 0.00005 + 33 3PZ -0.00036 -0.00019 -0.00070 0.00012 -0.00055 + 34 4 H 1S -0.00006 -0.00167 0.00178 0.00381 -0.02294 + 35 2S -0.00024 0.00001 0.00136 0.00086 0.00235 + 36 3PX -0.00009 -0.00033 0.00009 0.00029 -0.00608 + 37 3PY -0.00004 -0.00018 -0.00036 0.00011 -0.00019 + 38 3PZ -0.00007 -0.00016 -0.00008 -0.00044 0.00425 + 16 17 18 19 20 + 16 2S 0.23287 + 17 3S 0.25390 0.30396 + 18 4PX 0.03059 0.10882 0.34177 + 19 4PY -0.03696 -0.05591 -0.02507 0.19878 + 20 4PZ -0.02559 -0.07090 0.06146 0.01355 0.39386 + 21 5PX 0.03600 0.08213 0.21729 -0.02999 0.07120 + 22 5PY -0.02631 -0.04264 -0.02779 0.12764 0.02017 + 23 5PZ -0.02684 -0.05264 0.07066 0.01971 0.27555 + 24 6D 0 -0.00056 0.00002 0.00479 -0.00730 0.00689 + 25 6D+1 0.00034 0.00325 0.00667 -0.00058 -0.00802 + 26 6D-1 -0.00081 -0.00123 0.00130 0.00336 0.00453 + 27 6D+2 -0.00050 -0.00172 -0.00772 -0.01223 0.00009 + 28 6D-2 0.00162 0.00255 0.00404 -0.00353 0.00147 + 29 3 H 1S -0.00956 -0.01592 -0.02929 -0.02636 -0.02680 + 30 2S 0.00277 0.00544 0.00059 -0.02144 -0.00992 + 31 3PX 0.00087 0.00087 0.00023 0.00423 0.00313 + 32 3PY -0.00010 -0.00029 -0.00263 -0.00458 -0.00141 + 33 3PZ 0.00109 0.00244 0.00189 0.00188 -0.00072 + 34 4 H 1S 0.05030 -0.00905 -0.17809 -0.03163 0.11918 + 35 2S -0.00360 -0.01247 -0.02389 -0.01825 0.02217 + 36 3PX 0.01201 0.00690 -0.01077 -0.00633 0.02090 + 37 3PY 0.00025 -0.00224 -0.00701 0.00496 0.00397 + 38 3PZ -0.00855 -0.00501 0.02029 0.00369 0.00699 + 21 22 23 24 25 + 21 5PX 0.14360 + 22 5PY -0.02561 0.08340 + 23 5PZ 0.06530 0.01951 0.19669 + 24 6D 0 0.00398 -0.00449 0.00473 0.00046 + 25 6D+1 0.00337 -0.00093 -0.00490 -0.00006 0.00036 + 26 6D-1 0.00090 0.00222 0.00318 -0.00003 -0.00006 + 27 6D+2 -0.00395 -0.00727 -0.00133 0.00043 -0.00020 + 28 6D-2 0.00275 -0.00231 0.00115 0.00018 0.00005 + 29 3 H 1S -0.02493 -0.01935 -0.02531 -0.00022 0.00006 + 30 2S 0.00019 -0.01400 -0.00865 0.00063 0.00024 + 31 3PX 0.00062 0.00347 0.00296 0.00000 -0.00009 + 32 3PY -0.00119 -0.00285 -0.00134 0.00013 -0.00004 + 33 3PZ 0.00151 0.00144 -0.00052 0.00002 0.00007 + 34 4 H 1S -0.09153 -0.00855 0.06111 0.00124 -0.00753 + 35 2S -0.01134 -0.01001 0.01225 0.00085 -0.00114 + 36 3PX -0.00324 -0.00288 0.01238 0.00040 -0.00083 + 37 3PY -0.00412 0.00357 0.00226 -0.00018 -0.00026 + 38 3PZ 0.01211 0.00179 0.00722 0.00022 0.00036 + 26 27 28 29 30 + 26 6D-1 0.00027 + 27 6D+2 -0.00022 0.00109 + 28 6D-2 -0.00005 0.00014 0.00026 + 29 3 H 1S 0.00167 0.00178 0.00381 0.18907 + 30 2S -0.00001 0.00136 0.00086 0.02775 0.00611 + 31 3PX -0.00033 -0.00009 -0.00029 -0.02103 -0.00308 + 32 3PY -0.00018 0.00036 -0.00011 -0.00507 -0.00036 + 33 3PZ 0.00016 -0.00008 -0.00044 -0.01349 -0.00160 + 34 4 H 1S -0.00013 0.00744 -0.00041 0.01266 0.00099 + 35 2S -0.00030 0.00199 0.00006 0.00099 0.00091 + 36 3PX 0.00005 0.00075 0.00008 -0.00081 0.00002 + 37 3PY 0.00014 -0.00011 -0.00021 -0.00188 -0.00079 + 38 3PZ 0.00019 -0.00070 0.00012 -0.00251 -0.00058 + 31 32 33 34 35 + 31 3PX 0.00287 + 32 3PY 0.00048 0.00036 + 33 3PZ 0.00121 0.00034 0.00175 + 34 4 H 1S 0.00081 0.00188 -0.00251 0.18907 + 35 2S -0.00002 0.00079 -0.00058 0.02775 0.00611 + 36 3PX 0.00019 0.00021 -0.00012 0.02103 0.00308 + 37 3PY 0.00021 -0.00001 0.00024 0.00507 0.00036 + 38 3PZ 0.00012 -0.00024 0.00014 -0.01349 -0.00160 + 36 37 38 + 36 3PX 0.00287 + 37 3PY 0.00048 0.00036 + 38 3PZ -0.00121 -0.00034 0.00175 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08837 + 2 2S -0.04161 0.46574 + 3 3S -0.04454 0.40229 0.60791 + 4 4PX 0.00000 0.00000 0.00000 0.68354 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39757 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.21784 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.12797 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00046 0.00000 -0.00004 + 16 2S 0.00000 -0.00064 -0.00703 0.00000 0.00224 + 17 3S 0.00046 -0.00703 -0.02400 0.00000 0.00432 + 18 4PX 0.00000 0.00000 0.00000 -0.00064 0.00000 + 19 4PY -0.00004 0.00224 0.00432 0.00000 0.03040 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00510 0.00000 + 22 5PY -0.00031 0.00248 -0.00181 0.00000 0.05258 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00021 0.00021 0.00000 0.00086 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00001 0.00068 0.00087 0.00000 0.00249 + 28 6D-2 0.00000 0.00000 0.00000 0.00046 0.00000 + 29 3 H 1S -0.00222 0.02942 -0.00888 0.08077 0.00319 + 30 2S 0.00030 -0.00253 -0.01607 0.00416 0.00070 + 31 3PX -0.00101 0.00871 0.00439 0.00410 0.00107 + 32 3PY -0.00001 0.00004 -0.00032 0.00118 0.00170 + 33 3PZ -0.00047 0.00416 0.00214 0.01034 0.00042 + 34 4 H 1S 0.00001 -0.00030 -0.00276 -0.00058 -0.00108 + 35 2S -0.00003 0.00071 0.00313 0.00004 -0.00276 + 36 3PX 0.00000 -0.00001 -0.00008 0.00000 -0.00011 + 37 3PY 0.00000 0.00000 0.00005 0.00007 0.00021 + 38 3PZ 0.00000 -0.00001 -0.00014 -0.00002 -0.00003 + 6 7 8 9 10 + 6 4PZ 0.78773 + 7 5PX 0.00000 0.28720 + 8 5PY 0.00000 0.00000 0.16680 + 9 5PZ 0.27625 0.00000 0.00000 0.39338 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00092 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00031 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00248 0.00000 0.00021 + 17 3S 0.00000 0.00000 -0.00181 0.00000 0.00021 + 18 4PX 0.00000 -0.00510 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.05258 0.00000 0.00086 + 20 4PZ -0.00084 0.00000 0.00000 -0.00707 0.00000 + 21 5PX 0.00000 -0.01636 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.05867 0.00000 0.00039 + 23 5PZ -0.00707 0.00000 0.00000 -0.02420 0.00000 + 24 6D 0 0.00000 0.00000 0.00039 0.00000 0.00003 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00051 0.00000 0.00000 0.00121 0.00000 + 27 6D+2 0.00000 0.00000 0.00110 0.00000 0.00007 + 28 6D-2 0.00000 0.00093 0.00000 0.00000 0.00000 + 29 3 H 1S 0.03623 0.09288 0.00193 0.04156 -0.00003 + 30 2S 0.00258 0.00729 0.00143 0.00528 0.00000 + 31 3PX 0.01065 -0.00027 0.00044 0.00571 0.00010 + 32 3PY 0.00045 0.00063 0.00264 0.00023 -0.00001 + 33 3PZ 0.00027 0.00558 0.00018 0.00335 0.00010 + 34 4 H 1S -0.00036 -0.00482 -0.00768 -0.00328 0.00001 + 35 2S -0.00042 0.00006 -0.00843 -0.00170 -0.00002 + 36 3PX -0.00003 0.00001 -0.00077 -0.00021 0.00000 + 37 3PY 0.00002 0.00026 0.00095 0.00020 0.00000 + 38 3PZ 0.00000 -0.00011 -0.00021 -0.00004 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00071 + 12 6D-1 0.00000 0.00054 + 13 6D+2 0.00000 0.00000 0.00218 + 14 6D-2 0.00000 0.00000 0.00000 0.00052 + 15 2 O 1S 0.00000 0.00000 -0.00001 0.00000 2.08837 + 16 2S 0.00000 0.00000 0.00068 0.00000 -0.04161 + 17 3S 0.00000 0.00000 0.00087 0.00000 -0.04454 + 18 4PX 0.00000 0.00000 0.00000 0.00046 0.00000 + 19 4PY 0.00000 0.00000 0.00249 0.00000 0.00000 + 20 4PZ 0.00000 0.00051 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00093 0.00000 + 22 5PY 0.00000 0.00000 0.00110 0.00000 0.00000 + 23 5PZ 0.00000 0.00121 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00023 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000 + 29 3 H 1S 0.00266 0.00001 0.00187 -0.00005 0.00001 + 30 2S 0.00004 0.00000 0.00005 0.00000 -0.00003 + 31 3PX 0.00029 -0.00001 -0.00002 0.00001 0.00000 + 32 3PY 0.00004 0.00004 -0.00003 0.00010 0.00000 + 33 3PZ -0.00002 0.00000 0.00023 -0.00002 0.00000 + 34 4 H 1S 0.00000 0.00004 -0.00005 0.00014 -0.00222 + 35 2S 0.00000 0.00000 -0.00004 0.00004 0.00030 + 36 3PX 0.00000 0.00001 0.00000 0.00000 -0.00101 + 37 3PY 0.00000 0.00001 0.00001 0.00001 -0.00001 + 38 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00047 + 16 17 18 19 20 + 16 2S 0.46574 + 17 3S 0.40229 0.60791 + 18 4PX 0.00000 0.00000 0.68354 + 19 4PY 0.00000 0.00000 0.00000 0.39757 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.78773 + 21 5PX 0.00000 0.00000 0.21784 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12797 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.27625 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00030 -0.00276 -0.00058 -0.00108 -0.00036 + 30 2S 0.00071 0.00313 0.00004 -0.00276 -0.00042 + 31 3PX -0.00001 -0.00008 0.00000 -0.00011 -0.00003 + 32 3PY 0.00000 0.00005 0.00007 0.00021 0.00002 + 33 3PZ -0.00001 -0.00014 -0.00002 -0.00003 0.00000 + 34 4 H 1S 0.02942 -0.00888 0.08077 0.00319 0.03623 + 35 2S -0.00253 -0.01607 0.00416 0.00070 0.00258 + 36 3PX 0.00871 0.00439 0.00410 0.00107 0.01065 + 37 3PY 0.00004 -0.00032 0.00118 0.00170 0.00045 + 38 3PZ 0.00416 0.00214 0.01034 0.00042 0.00027 + 21 22 23 24 25 + 21 5PX 0.28720 + 22 5PY 0.00000 0.16680 + 23 5PZ 0.00000 0.00000 0.39338 + 24 6D 0 0.00000 0.00000 0.00000 0.00092 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00071 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00482 -0.00768 -0.00328 0.00001 0.00000 + 30 2S 0.00006 -0.00843 -0.00170 -0.00002 0.00000 + 31 3PX 0.00001 -0.00077 -0.00021 0.00000 0.00000 + 32 3PY 0.00026 0.00095 0.00020 0.00000 0.00000 + 33 3PZ -0.00011 -0.00021 -0.00004 0.00000 0.00000 + 34 4 H 1S 0.09288 0.00193 0.04156 -0.00003 0.00266 + 35 2S 0.00729 0.00143 0.00528 0.00000 0.00004 + 36 3PX -0.00027 0.00044 0.00571 0.00010 0.00029 + 37 3PY 0.00063 0.00264 0.00023 -0.00001 0.00004 + 38 3PZ 0.00558 0.00018 0.00335 0.00010 -0.00002 + 26 27 28 29 30 + 26 6D-1 0.00054 + 27 6D+2 0.00000 0.00218 + 28 6D-2 0.00000 0.00000 0.00052 + 29 3 H 1S 0.00004 -0.00005 0.00014 0.37814 + 30 2S 0.00000 -0.00004 0.00004 0.03801 0.01222 + 31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00001 0.00001 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 34 4 H 1S 0.00001 0.00187 -0.00005 0.00018 0.00018 + 35 2S 0.00000 0.00005 0.00000 0.00018 0.00052 + 36 3PX -0.00001 -0.00002 0.00001 -0.00001 0.00000 + 37 3PY 0.00004 -0.00003 0.00010 -0.00002 -0.00009 + 38 3PZ 0.00000 0.00023 -0.00002 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00573 + 32 3PY 0.00000 0.00073 + 33 3PZ 0.00000 0.00000 0.00350 + 34 4 H 1S -0.00001 -0.00002 0.00000 0.37814 + 35 2S 0.00000 -0.00009 0.00000 0.03801 0.01222 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00573 + 37 3PY 0.00000 0.00073 + 38 3PZ 0.00000 0.00000 0.00350 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99888 0.99944 0.99944 0.00000 + 2 2S 0.86455 0.43227 0.43227 0.00000 + 3 3S 0.92017 0.46008 0.46008 0.00000 + 4 4PX 0.99615 0.49807 0.49807 0.00000 + 5 4PY 0.62171 0.31085 0.31085 0.00000 + 6 4PZ 1.10598 0.55299 0.55299 0.00000 + 7 5PX 0.58602 0.29301 0.29301 0.00000 + 8 5PY 0.39834 0.19917 0.19917 0.00000 + 9 5PZ 0.69066 0.34533 0.34533 0.00000 + 10 6D 0 0.00283 0.00142 0.00142 0.00000 + 11 6D+1 0.00374 0.00187 0.00187 0.00000 + 12 6D-1 0.00240 0.00120 0.00120 0.00000 + 13 6D+2 0.00964 0.00482 0.00482 0.00000 + 14 6D-2 0.00218 0.00109 0.00109 0.00000 + 15 2 O 1S 1.99888 0.99944 0.99944 0.00000 + 16 2S 0.86455 0.43227 0.43227 0.00000 + 17 3S 0.92017 0.46008 0.46008 0.00000 + 18 4PX 0.99615 0.49807 0.49807 0.00000 + 19 4PY 0.62171 0.31085 0.31085 0.00000 + 20 4PZ 1.10598 0.55299 0.55299 0.00000 + 21 5PX 0.58602 0.29301 0.29301 0.00000 + 22 5PY 0.39834 0.19917 0.19917 0.00000 + 23 5PZ 0.69066 0.34533 0.34533 0.00000 + 24 6D 0 0.00283 0.00142 0.00142 0.00000 + 25 6D+1 0.00374 0.00187 0.00187 0.00000 + 26 6D-1 0.00240 0.00120 0.00120 0.00000 + 27 6D+2 0.00964 0.00482 0.00482 0.00000 + 28 6D-2 0.00218 0.00109 0.00109 0.00000 + 29 3 H 1S 0.67509 0.33755 0.33755 0.00000 + 30 2S 0.04468 0.02234 0.02234 0.00000 + 31 3PX 0.03869 0.01935 0.01935 0.00000 + 32 3PY 0.00911 0.00455 0.00455 0.00000 + 33 3PZ 0.02919 0.01460 0.01460 0.00000 + 34 4 H 1S 0.67509 0.33755 0.33755 0.00000 + 35 2S 0.04468 0.02234 0.02234 0.00000 + 36 3PX 0.03869 0.01935 0.01935 0.00000 + 37 3PY 0.00911 0.00455 0.00455 0.00000 + 38 3PZ 0.02919 0.01460 0.01460 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 7.759513 0.124134 0.349673 -0.030078 + 2 O 0.124134 7.759513 -0.030078 0.349673 + 3 H 0.349673 -0.030078 0.476332 0.000831 + 4 H -0.030078 0.349673 0.000831 0.476332 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.203242 0.000000 + 2 O -0.203242 0.000000 + 3 H 0.203242 0.000000 + 4 H 0.203242 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + 2 O 0.000000 0.000000 + Electronic spatial extent (au): = 65.3438 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.9960 Tot= 1.9960 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.2123 YY= -11.1309 ZZ= -11.2387 + XY= 3.0305 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3150 YY= -0.6036 ZZ= -0.7114 + XY= 3.0305 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2696 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.5508 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.0844 XYZ= 1.6948 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.7524 YYYY= -42.6419 ZZZZ= -9.2396 XXXY= 0.4232 + XXXZ= 0.0000 YYYX= 1.1385 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.6188 XXZZ= -2.6097 YYZZ= -9.0154 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1501 + N-N= 3.690322761405D+01 E-N=-4.321984590299D+02 KE= 1.506556212269D+02 + Symmetry A KE= 7.710630609229D+01 + Symmetry B KE= 7.354931513461D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.623676 29.204619 + 2 O -20.623383 29.207417 + 3 O -1.470555 2.599536 + 4 O -1.206386 2.909272 + 5 O -0.706040 1.963312 + 6 O -0.701292 2.062780 + 7 O -0.599825 2.275501 + 8 O -0.507737 2.510185 + 9 O -0.477125 2.595189 + 10 V 0.187202 0.803252 + 11 V 0.192269 1.270813 + 12 V 0.308477 2.678974 + 13 V 0.818891 2.292829 + 14 V 0.820698 2.377475 + 15 V 1.119594 3.475156 + 16 V 1.141753 3.394035 + 17 V 1.158639 2.716087 + 18 V 1.212935 3.222148 + 19 V 1.281123 3.117532 + 20 V 1.338265 3.550606 + 21 V 1.467424 2.159081 + 22 V 1.507212 2.107083 + 23 V 1.646094 2.284291 + 24 V 1.670346 2.839736 + 25 V 1.951812 3.845566 + 26 V 2.004801 3.608726 + 27 V 2.425318 4.331005 + 28 V 2.428067 4.416658 + 29 V 2.750379 4.029908 + 30 V 2.773113 4.216598 + 31 V 2.879512 4.054783 + 32 V 3.239723 4.413212 + 33 V 3.292724 4.484060 + 34 V 3.450239 4.738898 + 35 V 3.539183 4.833291 + 36 V 3.893558 5.343549 + 37 V 3.942459 5.562083 + 38 V 4.236363 5.770219 + Total kinetic energy from orbitals= 1.506556212269D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0 + .9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\ + \Version=ES64L-G09RevD.01\State=1-A\HF=-150.7842106\MP2=-151.1704097\M + P3=-151.1784552\PUHF=-150.7842106\PMP2-0=-151.1704097\MP4SDQ=-151.1842 + 1\CCSD=-151.1845969\CCSD(T)=-151.1937109\RMSD=1.545e-09\PG=C02 [X(H2O2 + )]\\@ + + + IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE + THE HABIT OF THINKING OF WHAT WE ARE DOING. + THE PRECISE OPPOSITE IS THE CASE. + CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS + WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. + + -- ALFRED NORTH WHITEHEAD + Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:42 2019. diff --git a/Ref/Molecules/g09/H2S.out b/Ref/Molecules/g09/H2S.out new file mode 100644 index 0000000..8f59ff6 --- /dev/null +++ b/Ref/Molecules/g09/H2S.out @@ -0,0 +1,1255 @@ + Entering Gaussian System, Link 0=g09 + Input=H2S.inp + Output=H2S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39908.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39909. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:42 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.34532 + A 46.20926 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 1 1 + AtmWgt= 31.9720718 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 1 0 0.971148 0.000000 0.930996 + 3 1 0 -0.971148 0.000000 0.930996 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 H 1.345318 0.000000 + 3 H 1.345318 1.942295 0.000000 + Stoichiometry H2S + Framework group C2V[C2(S),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.103444 + 2 1 0 0.000000 0.971148 -0.827552 + 3 1 0 0.000000 -0.971148 -0.827552 + --------------------------------------------------------------------- + Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 + Leave Link 202 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.195480818068 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.195480818068 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.195480818068 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.195480818068 + 0.4790000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 12.8595610991 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 5.56D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -398.344209760541 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -398.676845283009 + DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -398.676845283009 IErMin= 1 ErrMin= 2.49D-02 + ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-02 BMatP= 3.58D-02 + IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.532 Goal= None Shift= 0.000 + GapD= 0.532 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.59D-03 MaxDP=4.84D-02 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -398.693870668058 Delta-E= -0.017025385048 Rises=F Damp=F + DIIS: error= 3.32D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -398.693870668058 IErMin= 2 ErrMin= 3.32D-03 + ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-04 BMatP= 3.58D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 + Coeff-Com: -0.182D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.176D-01 0.102D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=1.67D-02 DE=-1.70D-02 OVMax= 8.43D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -398.694493731983 Delta-E= -0.000623063925 Rises=F Damp=F + DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -398.694493731983 IErMin= 3 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 6.12D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: -0.730D-02 0.153D+00 0.854D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.721D-02 0.151D+00 0.856D+00 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=2.63D-04 MaxDP=2.32D-03 DE=-6.23D-04 OVMax= 3.66D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -398.694552590215 Delta-E= -0.000058858232 Rises=F Damp=F + DIIS: error= 4.07D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -398.694552590215 IErMin= 4 ErrMin= 4.07D-04 + ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 4.05D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 + Coeff-Com: 0.213D-02-0.896D-01-0.243D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.212D-02-0.893D-01-0.242D+00 0.133D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=9.91D-05 MaxDP=6.96D-04 DE=-5.89D-05 OVMax= 1.48D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -398.694559283277 Delta-E= -0.000006693062 Rises=F Damp=F + DIIS: error= 4.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -398.694559283277 IErMin= 5 ErrMin= 4.69D-05 + ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 2.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01 + Coeff: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=9.95D-05 DE=-6.69D-06 OVMax= 2.30D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -398.694559391843 Delta-E= -0.000000108566 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -398.694559391843 IErMin= 6 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01 + Coeff: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=3.11D-06 MaxDP=1.92D-05 DE=-1.09D-07 OVMax= 3.70D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -398.694559396192 Delta-E= -0.000000004349 Rises=F Damp=F + DIIS: error= 8.31D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -398.694559396192 IErMin= 7 ErrMin= 8.31D-07 + ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01 + Coeff: 0.111D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=3.45D-07 MaxDP=2.71D-06 DE=-4.35D-09 OVMax= 4.03D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -398.694559396245 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -398.694559396245 IErMin= 8 ErrMin= 1.04D-07 + ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02 + Coeff-Com: -0.218D+00 0.120D+01 + Coeff: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02 + Coeff: -0.218D+00 0.120D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=3.86D-07 DE=-5.29D-11 OVMax= 4.10D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -398.694559396245 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -398.694559396245 IErMin= 9 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 2.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03 + Coeff-Com: 0.423D-01-0.331D+00 0.129D+01 + Coeff: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03 + Coeff: 0.423D-01-0.331D+00 0.129D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=8.97D-09 MaxDP=7.24D-08 DE=-2.27D-13 OVMax= 8.50D-08 + + SCF Done: E(ROHF) = -398.694559396 A.U. after 9 cycles + NFock= 9 Conv=0.90D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.986485064155D+02 PE=-9.751499944474D+02 EE= 1.649473675365D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19 + Singles contribution to E2= -0.1638256456D-15 + Leave Link 801 at Mon Mar 25 23:56:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363478 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33363478 + LASXX= 5298 LTotXX= 5298 LenRXX= 9698 + LTotAB= 4400 MaxLAS= 31740 LenRXY= 0 + NonZer= 14996 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1483230 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6530928057D-02 E2= -0.1550777714D-01 + alpha-beta T2 = 0.4625504310D-01 E2= -0.1136231090D+00 + beta-beta T2 = 0.6530928057D-02 E2= -0.1550777714D-01 + ANorm= 0.1029231218D+01 + E2 = -0.1446386633D+00 EUMP2 = -0.39883919805951D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.39869455940D+03 E(PMP2)= -0.39883919806D+03 + Leave Link 804 at Mon Mar 25 23:56:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.23099227D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6941762D-02 conv= 1.00D-05. + RLE energy= -0.1416767968 + E3= -0.20075440D-01 EROMP3= -0.39885927350D+03 + E4(SDQ)= -0.21421021D-02 ROMP4(SDQ)= -0.39886141560D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14161488 E(Corr)= -398.83617427 + NORM(A)= 0.10279609D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8792467D-01 conv= 1.00D-05. + RLE energy= -0.1453181800 + DE(Corr)= -0.16136180 E(CORR)= -398.85592120 Delta=-1.97D-02 + NORM(A)= 0.10294469D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6236326D-01 conv= 1.00D-05. + RLE energy= -0.1519526301 + DE(Corr)= -0.16212351 E(CORR)= -398.85668291 Delta=-7.62D-04 + NORM(A)= 0.10324977D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1333941D-01 conv= 1.00D-05. + RLE energy= -0.1637098641 + DE(Corr)= -0.16367922 E(CORR)= -398.85823861 Delta=-1.56D-03 + NORM(A)= 0.10387172D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.5889670D-02 conv= 1.00D-05. + RLE energy= -0.1677430048 + DE(Corr)= -0.16640405 E(CORR)= -398.86096345 Delta=-2.72D-03 + NORM(A)= 0.10410880D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.1401610D-03 conv= 1.00D-05. + RLE energy= -0.1671794770 + DE(Corr)= -0.16731282 E(CORR)= -398.86187222 Delta=-9.09D-04 + NORM(A)= 0.10407552D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6375448D-04 conv= 1.00D-05. + RLE energy= -0.1671910613 + DE(Corr)= -0.16718668 E(CORR)= -398.86174608 Delta= 1.26D-04 + NORM(A)= 0.10407640D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.6559211D-05 conv= 1.00D-05. + RLE energy= -0.1671896779 + DE(Corr)= -0.16718968 E(CORR)= -398.86174907 Delta=-2.99D-06 + NORM(A)= 0.10407631D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1694895D-05 conv= 1.00D-05. + RLE energy= -0.1671891078 + DE(Corr)= -0.16718925 E(CORR)= -398.86174865 Delta= 4.24D-07 + NORM(A)= 0.10407628D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.0555065D-06 conv= 1.00D-05. + RLE energy= -0.1671891065 + DE(Corr)= -0.16718911 E(CORR)= -398.86174850 Delta= 1.44D-07 + NORM(A)= 0.10407628D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.4802281D-07 conv= 1.00D-05. + RLE energy= -0.1671891156 + DE(Corr)= -0.16718911 E(CORR)= -398.86174850 Delta=-9.64D-10 + NORM(A)= 0.10407628D+01 + CI/CC converged in 11 iterations to DelEn=-9.64D-10 Conv= 1.00D-07 ErrA1= 8.48D-07 Conv= 1.00D-05 + Largest amplitude= 5.16D-02 + Time for triples= 2.78 seconds. + T4(CCSD)= -0.34020557D-02 + T5(CCSD)= 0.58263219D-04 + CCSD(T)= -0.39886509230D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391 + Alpha occ. eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 + Alpha virt. eigenvalues -- 0.16013 0.17130 0.45922 0.55341 0.69283 + Alpha virt. eigenvalues -- 0.69858 0.73786 0.77613 0.78791 0.79954 + Alpha virt. eigenvalues -- 0.86664 1.17017 1.25916 1.61159 1.64556 + Alpha virt. eigenvalues -- 1.74753 1.82429 2.32126 2.40015 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391 + 1 1 S 1S 1.00126 -0.27498 0.00000 -0.00200 0.00000 + 2 2S -0.00445 1.03552 0.00000 0.00732 0.00000 + 3 3S 0.00080 0.03546 0.00000 -0.00151 0.00000 + 4 4S -0.00054 -0.01398 0.00000 0.00114 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99692 + 6 5PY 0.00000 0.00000 0.99609 0.00000 0.00000 + 7 5PZ -0.00006 -0.00640 0.00000 0.99635 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00920 + 9 6PY 0.00000 0.00000 0.01182 0.00000 0.00000 + 10 6PZ -0.00004 -0.00225 0.00000 0.01086 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006 + 12 7PY 0.00000 0.00000 -0.00096 0.00000 0.00000 + 13 7PZ 0.00008 0.00242 0.00000 -0.00087 0.00000 + 14 8D 0 0.00001 0.00019 0.00000 -0.00041 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00030 + 16 8D-1 0.00000 0.00000 -0.00065 0.00000 0.00000 + 17 8D+2 -0.00002 -0.00047 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00003 -0.00051 0.00012 -0.00039 0.00000 + 20 2S 0.00010 0.00258 0.00022 -0.00030 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 22 3PY 0.00004 0.00065 -0.00001 0.00009 0.00000 + 23 3PZ -0.00004 -0.00065 0.00003 -0.00020 0.00000 + 24 3 H 1S -0.00003 -0.00051 -0.00012 -0.00039 0.00000 + 25 2S 0.00010 0.00258 -0.00022 -0.00030 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 3PY -0.00004 -0.00065 -0.00001 -0.00009 0.00000 + 28 3PZ -0.00004 -0.00065 -0.00003 -0.00020 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 0.16013 + 1 1 S 1S 0.07048 0.00000 0.02927 0.00000 0.02535 + 2 2S -0.26176 0.00000 -0.11659 0.00000 -0.16823 + 3 3S 0.44539 0.00000 0.18903 0.00000 0.06420 + 4 4S 0.41329 0.00000 0.36848 0.00000 1.43435 + 5 5PX 0.00000 0.00000 0.00000 -0.24739 0.00000 + 6 5PY 0.00000 -0.19110 0.00000 0.00000 0.00000 + 7 5PZ 0.04162 0.00000 -0.20843 0.00000 0.10081 + 8 6PX 0.00000 0.00000 0.00000 0.57053 0.00000 + 9 6PY 0.00000 0.41685 0.00000 0.00000 0.00000 + 10 6PZ -0.07381 0.00000 0.46358 0.00000 -0.21255 + 11 7PX 0.00000 0.00000 0.00000 0.56054 0.00000 + 12 7PY 0.00000 0.22872 0.00000 0.00000 0.00000 + 13 7PZ -0.01775 0.00000 0.34800 0.00000 -0.93043 + 14 8D 0 0.00611 0.00000 -0.02821 0.00000 0.00633 + 15 8D+1 0.00000 0.00000 0.00000 -0.02027 0.00000 + 16 8D-1 0.00000 -0.08643 0.00000 0.00000 0.00000 + 17 8D+2 -0.01060 0.00000 0.02933 0.00000 0.01855 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18288 0.31390 -0.21590 0.00000 -0.07824 + 20 2S 0.02503 0.13298 -0.08964 0.00000 -1.16473 + 21 3PX 0.00000 0.00000 0.00000 0.02028 0.00000 + 22 3PY -0.02004 -0.01076 0.01739 0.00000 0.00550 + 23 3PZ 0.01716 0.02077 -0.00317 0.00000 -0.00707 + 24 3 H 1S 0.18288 -0.31390 -0.21590 0.00000 -0.07824 + 25 2S 0.02503 -0.13298 -0.08964 0.00000 -1.16473 + 26 3PX 0.00000 0.00000 0.00000 0.02028 0.00000 + 27 3PY 0.02004 -0.01076 -0.01739 0.00000 -0.00550 + 28 3PZ 0.01716 -0.02077 -0.00317 0.00000 -0.00707 + 11 12 13 14 15 + (B2)--V (B2)--V (A1)--V (A1)--V (B1)--V + Eigenvalues -- 0.17130 0.45922 0.55341 0.69283 0.69858 + 1 1 S 1S 0.00000 0.00000 -0.01171 0.04427 0.00000 + 2 2S 0.00000 0.00000 0.05706 0.07490 0.00000 + 3 3S 0.00000 0.00000 -0.06424 0.73155 0.00000 + 4 4S 0.00000 0.00000 0.04159 -0.57661 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.31002 + 6 5PY -0.14613 0.06637 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.02139 -0.26787 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.23849 + 9 6PY 0.30265 -0.31415 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.18818 1.04481 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.17673 + 12 7PY 1.14517 0.23664 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.57005 -1.03800 0.00000 + 14 8D 0 0.00000 0.00000 0.12779 -0.10054 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.05472 + 16 8D-1 0.09730 0.36211 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.45023 -0.26128 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.18873 -0.56779 0.66982 0.11591 0.00000 + 20 2S -1.11941 0.97492 -0.43240 -0.19808 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.03036 + 22 3PY 0.00718 -0.00048 0.05041 0.09370 0.00000 + 23 3PZ 0.00460 0.01951 0.01160 0.00744 0.00000 + 24 3 H 1S 0.18873 0.56779 0.66982 0.11591 0.00000 + 25 2S 1.11941 -0.97492 -0.43240 -0.19808 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.03036 + 27 3PY 0.00718 -0.00048 -0.05041 -0.09370 0.00000 + 28 3PZ -0.00460 -0.01951 0.01160 0.00744 0.00000 + 16 17 18 19 20 + (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.73786 0.77613 0.78791 0.79954 0.86664 + 1 1 S 1S 0.01123 0.00000 0.00000 0.00000 -0.10025 + 2 2S 0.02966 0.00000 0.00000 0.00000 -0.30409 + 3 3S 0.20332 0.00000 0.00000 0.00000 -1.85109 + 4 4S -0.19548 0.00000 0.00000 0.00000 3.09199 + 5 5PX 0.00000 0.00000 -0.03456 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.30052 0.00000 + 7 5PZ -0.07686 0.00000 0.00000 0.00000 -0.13440 + 8 6PX 0.00000 0.00000 0.11488 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -1.20212 0.00000 + 10 6PZ 0.26770 0.00000 0.00000 0.00000 0.54081 + 11 7PX 0.00000 0.00000 -0.00647 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.76251 0.00000 + 13 7PZ -0.11565 0.00000 0.00000 0.00000 -1.11569 + 14 8D 0 0.80859 0.00000 0.00000 0.00000 -0.06802 + 15 8D+1 0.00000 0.00000 0.91730 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.31529 0.00000 + 17 8D+2 0.21525 0.00000 0.00000 0.00000 0.19303 + 18 8D-2 0.00000 0.90409 0.00000 0.00000 0.00000 + 19 2 H 1S 0.09596 0.00000 0.00000 0.24787 0.24385 + 20 2S -0.06488 0.00000 0.00000 -1.15249 -1.10317 + 21 3PX 0.00000 0.16134 -0.14436 0.00000 0.00000 + 22 3PY -0.10622 0.00000 0.00000 0.07965 0.12275 + 23 3PZ -0.14186 0.00000 0.00000 -0.11559 -0.10543 + 24 3 H 1S 0.09596 0.00000 0.00000 -0.24787 0.24385 + 25 2S -0.06488 0.00000 0.00000 1.15249 -1.10317 + 26 3PX 0.00000 -0.16134 -0.14436 0.00000 0.00000 + 27 3PY 0.10622 0.00000 0.00000 0.07965 -0.12275 + 28 3PZ -0.14186 0.00000 0.00000 0.11559 -0.10543 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V + Eigenvalues -- 1.17017 1.25916 1.61159 1.64556 1.74753 + 1 1 S 1S -0.05052 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.26164 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.11449 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.99989 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.03176 + 6 5PY 0.00000 0.01012 0.00771 0.00000 0.00000 + 7 5PZ -0.01299 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06400 + 9 6PY 0.00000 0.02774 0.05420 0.00000 0.00000 + 10 6PZ 0.15207 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.30431 + 12 7PY 0.00000 -0.28513 -0.33643 0.00000 0.00000 + 13 7PZ -0.91436 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.28198 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.51780 + 16 8D-1 0.00000 0.96122 0.11432 0.00000 0.00000 + 17 8D+2 -0.85974 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.54369 0.00000 + 19 2 H 1S -0.72400 0.75286 0.20191 0.00000 0.00000 + 20 2S -0.30634 -0.33607 -0.07941 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.73120 0.76670 + 22 3PY -0.07484 0.00312 0.59397 0.00000 0.00000 + 23 3PZ -0.02765 -0.19843 0.42916 0.00000 0.00000 + 24 3 H 1S -0.72400 -0.75286 -0.20191 0.00000 0.00000 + 25 2S -0.30634 0.33607 0.07941 0.00000 0.00000 + 26 3PX 0.00000 0.00000 0.00000 -0.73120 0.76670 + 27 3PY 0.07484 0.00312 0.59397 0.00000 0.00000 + 28 3PZ -0.02765 0.19843 -0.42916 0.00000 0.00000 + 26 27 28 + (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.82429 2.32126 2.40015 + 1 1 S 1S -0.01536 0.02631 0.00000 + 2 2S -0.05142 -0.17208 0.00000 + 3 3S -0.30482 0.16434 0.00000 + 4 4S 0.37798 1.40899 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.19453 + 7 5PZ -0.00572 0.17621 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.92784 + 10 6PZ 0.11760 -0.83261 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.57209 + 13 7PZ -0.44690 -0.52763 0.00000 + 14 8D 0 0.63798 0.39112 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 1.16810 + 17 8D+2 0.29217 -0.49913 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.15058 -0.56765 0.65126 + 20 2S -0.04409 -0.49590 0.50099 + 21 3PX 0.00000 0.00000 0.00000 + 22 3PY 0.41435 0.85175 -0.70383 + 23 3PZ 0.65437 -0.57887 0.84415 + 24 3 H 1S -0.15058 -0.56765 -0.65126 + 25 2S -0.04409 -0.49590 -0.50099 + 26 3PX 0.00000 0.00000 0.00000 + 27 3PY -0.41435 -0.85175 -0.70383 + 28 3PZ 0.65437 -0.57887 -0.84415 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08396 + 2 2S -0.31107 1.15449 + 3 3S 0.02797 -0.10192 0.23536 + 4 4S 0.04321 -0.16561 0.25323 0.30678 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05505 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00346 0.01408 -0.02259 -0.05838 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13197 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00892 -0.03698 0.05466 0.14036 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13873 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00835 -0.03343 0.05796 0.12086 0.00000 + 14 8D 0 -0.00044 0.00189 -0.00261 -0.00787 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00472 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00022 -0.00113 0.00081 0.00643 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 + 20 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 + 22 3PY -0.00104 0.00389 -0.00561 -0.00188 0.00000 + 23 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 + 24 3 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 + 25 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 + 27 3PY 0.00104 -0.00389 0.00561 0.00188 0.00000 + 28 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 + 6 7 8 9 10 + 6 5PY 1.02871 + 7 5PZ 0.00000 1.03793 + 8 6PX 0.00000 0.00000 0.32559 + 9 6PY -0.06788 0.00000 0.00000 0.17390 + 10 6PZ 0.00000 -0.08886 0.00000 0.00000 0.22048 + 11 7PX 0.00000 0.00000 0.31981 0.00000 0.00000 + 12 7PY -0.04466 0.00000 0.00000 0.09533 0.00000 + 13 7PZ 0.00000 -0.07416 0.00000 0.00000 0.16262 + 14 8D 0 0.00000 0.00573 0.00000 0.00000 -0.01353 + 15 8D+1 0.00000 0.00000 -0.01157 0.00000 0.00000 + 16 8D-1 0.01587 0.00000 0.00000 -0.03604 0.00000 + 17 8D+2 0.00000 -0.00655 0.00000 0.00000 0.01438 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05987 0.05222 0.00000 0.13085 -0.11359 + 20 2S -0.02520 0.01941 0.00000 0.05543 -0.04341 + 21 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 + 22 3PY 0.00205 -0.00438 0.00000 -0.00449 0.00954 + 23 3PZ -0.00394 0.00118 0.00000 0.00866 -0.00274 + 24 3 H 1S 0.05987 0.05222 0.00000 -0.13085 -0.11359 + 25 2S 0.02520 0.01941 0.00000 -0.05543 -0.04341 + 26 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 + 27 3PY 0.00205 0.00438 0.00000 -0.00449 -0.00954 + 28 3PZ 0.00394 0.00118 0.00000 -0.00866 -0.00274 + 11 12 13 14 15 + 11 7PX 0.31421 + 12 7PY 0.00000 0.05232 + 13 7PZ 0.00000 0.00000 0.12142 + 14 8D 0 0.00000 0.00000 -0.00993 0.00083 + 15 8D+1 -0.01136 0.00000 0.00000 0.00000 0.00041 + 16 8D-1 0.00000 -0.01977 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01039 -0.00089 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.07180 -0.07838 0.00721 0.00000 + 20 2S 0.00000 0.03041 -0.03163 0.00268 0.00000 + 21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000 + 23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000 + 25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000 + 26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000 + 28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00747 + 17 8D+2 0.00000 0.00097 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02713 -0.00827 0.00000 0.17859 + 20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349 + 23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347 + 24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781 + 25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063 + 28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205 + 21 22 23 24 25 + 21 3PX 0.00041 + 22 3PY 0.00000 0.00082 + 23 3PZ 0.00000 -0.00062 0.00074 + 24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859 + 25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635 + 26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349 + 28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347 + 26 27 28 + 26 3PX 0.00041 + 27 3PY 0.00000 0.00082 + 28 3PZ 0.00000 0.00062 0.00074 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08396 + 2 2S -0.31107 1.15449 + 3 3S 0.02797 -0.10192 0.23536 + 4 4S 0.04321 -0.16561 0.25323 0.30678 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05505 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00346 0.01408 -0.02259 -0.05838 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13197 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00892 -0.03698 0.05466 0.14036 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13873 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00835 -0.03343 0.05796 0.12086 0.00000 + 14 8D 0 -0.00044 0.00189 -0.00261 -0.00787 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00472 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00022 -0.00113 0.00081 0.00643 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 + 20 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 + 22 3PY -0.00104 0.00389 -0.00561 -0.00188 0.00000 + 23 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 + 24 3 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 + 25 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 + 27 3PY 0.00104 -0.00389 0.00561 0.00188 0.00000 + 28 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 + 6 7 8 9 10 + 6 5PY 1.02871 + 7 5PZ 0.00000 1.03793 + 8 6PX 0.00000 0.00000 0.32559 + 9 6PY -0.06788 0.00000 0.00000 0.17390 + 10 6PZ 0.00000 -0.08886 0.00000 0.00000 0.22048 + 11 7PX 0.00000 0.00000 0.31981 0.00000 0.00000 + 12 7PY -0.04466 0.00000 0.00000 0.09533 0.00000 + 13 7PZ 0.00000 -0.07416 0.00000 0.00000 0.16262 + 14 8D 0 0.00000 0.00573 0.00000 0.00000 -0.01353 + 15 8D+1 0.00000 0.00000 -0.01157 0.00000 0.00000 + 16 8D-1 0.01587 0.00000 0.00000 -0.03604 0.00000 + 17 8D+2 0.00000 -0.00655 0.00000 0.00000 0.01438 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05987 0.05222 0.00000 0.13085 -0.11359 + 20 2S -0.02520 0.01941 0.00000 0.05543 -0.04341 + 21 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 + 22 3PY 0.00205 -0.00438 0.00000 -0.00449 0.00954 + 23 3PZ -0.00394 0.00118 0.00000 0.00866 -0.00274 + 24 3 H 1S 0.05987 0.05222 0.00000 -0.13085 -0.11359 + 25 2S 0.02520 0.01941 0.00000 -0.05543 -0.04341 + 26 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 + 27 3PY 0.00205 0.00438 0.00000 -0.00449 -0.00954 + 28 3PZ 0.00394 0.00118 0.00000 -0.00866 -0.00274 + 11 12 13 14 15 + 11 7PX 0.31421 + 12 7PY 0.00000 0.05232 + 13 7PZ 0.00000 0.00000 0.12142 + 14 8D 0 0.00000 0.00000 -0.00993 0.00083 + 15 8D+1 -0.01136 0.00000 0.00000 0.00000 0.00041 + 16 8D-1 0.00000 -0.01977 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01039 -0.00089 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.07180 -0.07838 0.00721 0.00000 + 20 2S 0.00000 0.03041 -0.03163 0.00268 0.00000 + 21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000 + 23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000 + 25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000 + 26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000 + 28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00747 + 17 8D+2 0.00000 0.00097 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02713 -0.00827 0.00000 0.17859 + 20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349 + 23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347 + 24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781 + 25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063 + 28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205 + 21 22 23 24 25 + 21 3PX 0.00041 + 22 3PY 0.00000 0.00082 + 23 3PZ 0.00000 -0.00062 0.00074 + 24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859 + 25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635 + 26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349 + 28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347 + 26 27 28 + 26 3PX 0.00041 + 27 3PY 0.00000 0.00082 + 28 3PZ 0.00000 0.00062 0.00074 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16791 + 2 2S -0.16907 2.30899 + 3 3S -0.00257 -0.03495 0.47072 + 4 4S 0.00375 -0.09837 0.42896 0.61356 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.11010 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.08751 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02477 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000 + 20 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 22 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000 + 23 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000 + 24 3 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000 + 25 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 27 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000 + 28 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000 + 6 7 8 9 10 + 6 5PY 2.05743 + 7 5PZ 0.00000 2.07587 + 8 6PX 0.00000 0.00000 0.65117 + 9 6PY -0.04501 0.00000 0.00000 0.34780 + 10 6PZ 0.00000 -0.05892 0.00000 0.00000 0.44095 + 11 7PX 0.00000 0.00000 0.39964 0.00000 0.00000 + 12 7PY -0.00797 0.00000 0.00000 0.11913 0.00000 + 13 7PZ 0.00000 -0.01324 0.00000 0.00000 0.20321 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321 + 20 2S -0.00116 -0.00086 0.00000 0.02133 0.01601 + 21 3PX 0.00000 0.00000 0.00326 0.00000 0.00000 + 22 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508 + 23 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062 + 24 3 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321 + 25 2S -0.00116 -0.00086 0.00000 0.02133 0.01601 + 26 3PX 0.00000 0.00000 0.00326 0.00000 0.00000 + 27 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508 + 28 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062 + 11 12 13 14 15 + 11 7PX 0.62842 + 12 7PY 0.00000 0.10463 + 13 7PZ 0.00000 0.00000 0.24285 + 14 8D 0 0.00000 0.00000 0.00000 0.00167 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00082 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000 + 20 2S 0.00000 0.02540 0.02532 0.00013 0.00000 + 21 3PX 0.00495 0.00000 0.00000 0.00000 0.00018 + 22 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000 + 23 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000 + 25 2S 0.00000 0.02540 0.02532 0.00013 0.00000 + 26 3PX 0.00495 0.00000 0.00000 0.00000 0.00018 + 27 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000 + 28 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01494 + 17 8D+2 0.00000 0.00195 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01736 0.00276 0.00000 0.35718 + 20 2S 0.00226 0.00030 0.00000 0.08995 0.05270 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00038 -0.00001 0.00000 0.00000 0.00000 + 23 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000 + 24 3 H 1S 0.01736 0.00276 0.00000 -0.00130 -0.00654 + 25 2S 0.00226 0.00030 0.00000 -0.00654 -0.00793 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00038 -0.00001 0.00000 0.00037 0.00016 + 28 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00082 + 22 3PY 0.00000 0.00164 + 23 3PZ 0.00000 0.00000 0.00147 + 24 3 H 1S 0.00000 0.00037 0.00000 0.35718 + 25 2S 0.00000 0.00016 0.00000 0.08995 0.05270 + 26 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00008 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00082 + 27 3PY 0.00000 0.00164 + 28 3PZ 0.00000 0.00000 0.00147 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00458 1.00229 1.00229 0.00000 + 3 3S 0.90134 0.45067 0.45067 0.00000 + 4 4S 0.88955 0.44478 0.44478 0.00000 + 5 5PX 1.99760 0.99880 0.99880 0.00000 + 6 5PY 1.99521 0.99760 0.99760 0.00000 + 7 5PZ 1.99612 0.99806 0.99806 0.00000 + 8 6PX 0.96983 0.48491 0.48491 0.00000 + 9 6PY 0.60412 0.30206 0.30206 0.00000 + 10 6PZ 0.73509 0.36755 0.36755 0.00000 + 11 7PX 1.01319 0.50659 0.50659 0.00000 + 12 7PY 0.37966 0.18983 0.18983 0.00000 + 13 7PZ 0.60289 0.30145 0.30145 0.00000 + 14 8D 0 0.00472 0.00236 0.00236 0.00000 + 15 8D+1 0.00118 0.00059 0.00059 0.00000 + 16 8D-1 0.05619 0.02810 0.02810 0.00000 + 17 8D+2 0.00827 0.00413 0.00413 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.70027 0.35014 0.35014 0.00000 + 20 2S 0.18485 0.09242 0.09242 0.00000 + 21 3PX 0.00911 0.00455 0.00455 0.00000 + 22 3PY 0.01327 0.00663 0.00663 0.00000 + 23 3PZ 0.01269 0.00634 0.00634 0.00000 + 24 3 H 1S 0.70027 0.35014 0.35014 0.00000 + 25 2S 0.18485 0.09242 0.09242 0.00000 + 26 3PX 0.00911 0.00455 0.00455 0.00000 + 27 3PY 0.01327 0.00663 0.00663 0.00000 + 28 3PZ 0.01269 0.00634 0.00634 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 15.464386 0.347622 0.347622 + 2 H 0.347622 0.593726 -0.021164 + 3 H 0.347622 -0.021164 0.593726 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S -0.159630 0.000000 + 2 H 0.079815 0.000000 + 3 H 0.079815 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 0.000000 + Electronic spatial extent (au): = 43.5238 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.2984 Tot= 1.2984 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.4315 YY= -12.1694 ZZ= -13.4789 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4049 YY= 1.8572 ZZ= 0.5477 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7039 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4676 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1990 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.8062 YYYY= -21.6475 ZZZZ= -23.2180 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.6324 XXZZ= -7.7889 YYZZ= -6.2981 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.285956109908D+01 E-N=-9.751499944488D+02 KE= 3.986485064155D+02 + Symmetry A1 KE= 3.223252131909D+02 + Symmetry A2 KE= 9.278331336978D-35 + Symmetry B1 KE= 3.857771080251D+01 + Symmetry B2 KE= 3.774558242213D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.963525 121.177560 + 2 (A1)--O -8.965633 18.704704 + 3 (B2)--O -6.647695 17.578298 + 4 (A1)--O -6.646545 17.587543 + 5 (B1)--O -6.643912 17.604959 + 6 (A1)--O -0.977288 2.028279 + 7 (B2)--O -0.583535 1.294494 + 8 (A1)--O -0.495076 1.664521 + 9 (B1)--O -0.380168 1.683897 + 10 (A1)--V 0.160130 0.886916 + 11 (B2)--V 0.171302 0.971666 + 12 (B2)--V 0.459223 1.020253 + 13 (A1)--V 0.553410 1.305762 + 14 (A1)--V 0.692830 2.762673 + 15 (B1)--V 0.698579 2.839090 + 16 (A1)--V 0.737858 1.656783 + 17 (A2)--V 0.776132 1.589180 + 18 (B1)--V 0.787910 1.624024 + 19 (B2)--V 0.799544 2.953188 + 20 (A1)--V 0.866642 2.907453 + 21 (A1)--V 1.170167 2.142956 + 22 (B2)--V 1.259165 2.170842 + 23 (B2)--V 1.611593 2.044272 + 24 (A2)--V 1.645559 2.116193 + 25 (B1)--V 1.747534 2.220285 + 26 (A1)--V 1.824294 2.369134 + 27 (A1)--V 2.321255 3.807462 + 28 (B2)--V 2.400153 3.750242 + Total kinetic energy from orbitals= 3.986485064155D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2S1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.3453182 + 2,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G + 09RevD.01\State=1-A1\HF=-398.6945594\MP2=-398.8391981\MP3=-398.8592735 + \PUHF=-398.6945594\PMP2-0=-398.8391981\MP4SDQ=-398.8614156\CCSD=-398.8 + 617485\CCSD(T)=-398.8650923\RMSD=8.973e-09\PG=C02V [C2(S1),SGV(H2)]\\@ + + + READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE + MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. + -- DOMENICO SCARLATTI (1738) + Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:56 2019. diff --git a/Ref/Molecules/g09/H3COH.out b/Ref/Molecules/g09/H3COH.out new file mode 100644 index 0000000..baffdb5 --- /dev/null +++ b/Ref/Molecules/g09/H3COH.out @@ -0,0 +1,2226 @@ + Entering Gaussian System, Link 0=g09 + Input=H3COH.inp + Output=H3COH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39910.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39911. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + There are 35 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 33 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15 + Leave Link 302 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.211863490677 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1590936. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745 + LenX= 32814745 LenY= 32811804 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.944392314133 + DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02 + ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 + IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.605 Goal= None Shift= 0.000 + GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.221D+00 0.779D+00 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.127D-01 0.139D+00 0.873D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.134D+00 0.878D+00 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F + DIIS: error= 7.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04 + ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 + Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00 + Gap= 0.626 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 + Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff: 0.136D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff-Com: -0.565D+00 0.144D+01 + Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff: -0.565D+00 0.144D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff-Com: 0.114D+00-0.361D+00 0.127D+01 + Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff: 0.114D+00-0.361D+00 0.127D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.61D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09 + ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08 + + SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles + NFock= 11 Conv=0.27D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1365853016D-15 + Leave Link 801 at Mon Mar 25 23:56:58 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 355488 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 3032282 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 355488 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 2854805 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00 + beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + ANorm= 0.1047289336D+01 + E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03 + Leave Link 804 at Mon Mar 25 23:56:58 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1534200. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.24183327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05. + RLE energy= -0.3341445252 + E3= -0.19584995D-01 EROMP3= -0.11540738331D+03 + E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33408293 E(Corr)= -115.38319998 + NORM(A)= 0.10458937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05. + RLE energy= -0.3367859987 + DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02 + NORM(A)= 0.10466459D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05. + RLE energy= -0.3522545957 + DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03 + NORM(A)= 0.10522270D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05. + RLE energy= -0.3716627099 + DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03 + NORM(A)= 0.10619034D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05. + RLE energy= -0.3627410226 + DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03 + NORM(A)= 0.10572617D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05. + RLE energy= -0.3635935366 + DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03 + NORM(A)= 0.10577100D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05. + RLE energy= -0.3635893325 + DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04 + NORM(A)= 0.10577110D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05. + RLE energy= -0.3635893013 + DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07 + NORM(A)= 0.10577111D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05. + RLE energy= -0.3635892485 + DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06 + NORM(A)= 0.10577116D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05. + RLE energy= -0.3635892420 + DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07 + NORM(A)= 0.10577117D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05. + RLE energy= -0.3635892613 + DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08 + NORM(A)= 0.10577118D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05. + RLE energy= -0.3635892724 + DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08 + NORM(A)= 0.10577118D+01 + CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 + Largest amplitude= 2.63D-02 + Time for triples= 14.11 seconds. + T4(CCSD)= -0.80463731D-02 + T5(CCSD)= 0.29165169D-03 + CCSD(T)= -0.11542046104D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:57:39 2019, MaxMem= 33554432 cpu: 19.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 + Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530 + Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821 + Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759 + Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877 + Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395 + Alpha virt. eigenvalues -- 2.01049 2.13269 2.28936 2.35992 2.39750 + Alpha virt. eigenvalues -- 2.50937 2.73916 2.74622 2.77059 3.30518 + Alpha virt. eigenvalues -- 3.39843 3.43792 3.60097 4.08832 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + 1 1 C 1S -0.00001 0.99733 -0.06789 -0.17043 -0.02019 + 2 2S 0.00003 0.01782 0.13289 0.35505 0.03762 + 3 3S 0.00245 -0.00720 0.03720 0.21449 0.03697 + 4 4PX 0.00002 0.00007 0.00562 -0.01625 0.19309 + 5 4PY -0.00030 -0.00057 -0.10353 0.05495 0.19687 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00003 -0.00004 0.00859 0.00233 0.09193 + 8 5PY -0.00107 -0.00055 -0.01466 0.02926 0.07441 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00010 -0.00001 -0.01515 -0.00109 0.01931 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00014 0.00000 -0.02561 0.00175 0.01983 + 14 6D-2 -0.00005 0.00000 -0.00582 0.00353 -0.01511 + 15 2 O 1S 0.99714 -0.00007 -0.20240 0.05721 0.03869 + 16 2S 0.01573 0.00042 0.42368 -0.13024 -0.08633 + 17 3S -0.00469 -0.00058 0.41549 -0.12626 -0.17755 + 18 4PX 0.00136 -0.00002 0.05795 -0.07818 0.37930 + 19 4PY 0.00090 0.00025 0.05330 0.17300 -0.17988 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00042 -0.00029 -0.00495 -0.01364 0.19300 + 22 5PY -0.00151 -0.00062 0.03390 0.09811 -0.07913 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00007 0.00021 -0.00643 -0.00394 -0.00400 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00022 0.00015 -0.00389 -0.01375 0.01849 + 28 6D-2 -0.00008 0.00001 -0.00020 0.00401 0.00327 + 29 3 H 1S -0.00032 0.00012 0.03698 0.19442 -0.06346 + 30 2S -0.00016 0.00125 0.00594 0.03099 -0.01112 + 31 3PX -0.00007 -0.00025 0.00614 0.02450 -0.00335 + 32 3PY 0.00010 0.00014 -0.00412 -0.00471 0.00359 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S -0.00002 0.00033 0.17380 -0.15317 0.30752 + 35 2S 0.00008 0.00021 0.00604 -0.02078 0.06913 + 36 3PX 0.00069 -0.00008 -0.03460 0.02364 -0.03436 + 37 3PY -0.00011 0.00031 0.01390 -0.00532 0.01449 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 40 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 41 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 42 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 43 3PZ 0.00003 0.00022 -0.00610 -0.01958 -0.01316 + 44 6 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 45 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 46 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 47 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 48 3PZ -0.00003 -0.00022 0.00610 0.01958 0.01316 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 0.18434 + 1 1 C 1S 0.00000 -0.00193 -0.00782 0.00000 -0.08454 + 2 2S 0.00000 0.00985 0.02451 0.00000 0.02427 + 3 3S 0.00000 -0.00652 -0.01543 0.00000 1.72890 + 4 4PX 0.00000 0.25138 -0.30690 0.00000 0.03370 + 5 4PY 0.00000 -0.28271 -0.11657 0.00000 0.14411 + 6 4PZ 0.36566 0.00000 0.00000 -0.23762 0.00000 + 7 5PX 0.00000 0.13189 -0.11533 0.00000 0.11294 + 8 5PY 0.00000 -0.10478 -0.00903 0.00000 0.34344 + 9 5PZ 0.15408 0.00000 0.00000 -0.08154 0.00000 + 10 6D 0 0.00000 -0.01077 -0.02113 0.00000 0.00157 + 11 6D+1 0.01797 0.00000 0.00000 -0.01418 0.00000 + 12 6D-1 -0.00506 0.00000 0.00000 -0.04073 0.00000 + 13 6D+2 0.00000 -0.03919 0.00337 0.00000 -0.00541 + 14 6D-2 0.00000 -0.00260 -0.03169 0.00000 0.00013 + 15 2 O 1S 0.00000 0.02706 0.04578 0.00000 -0.04572 + 16 2S 0.00000 -0.06051 -0.10059 0.00000 0.05649 + 17 3S 0.00000 -0.10928 -0.21488 0.00000 0.47787 + 18 4PX 0.00000 0.11404 0.34832 0.00000 0.12391 + 19 4PY 0.00000 0.39761 0.19034 0.00000 -0.04941 + 20 4PZ 0.34338 0.00000 0.00000 0.53538 0.00000 + 21 5PX 0.00000 0.09475 0.24038 0.00000 0.23844 + 22 5PY 0.00000 0.25675 0.16957 0.00000 -0.18127 + 23 5PZ 0.23539 0.00000 0.00000 0.43458 0.00000 + 24 6D 0 0.00000 -0.00761 -0.01114 0.00000 -0.00576 + 25 6D+1 0.00792 0.00000 0.00000 0.01117 0.00000 + 26 6D-1 0.01354 0.00000 0.00000 0.00430 0.00000 + 27 6D+2 0.00000 -0.01146 0.00528 0.00000 0.00592 + 28 6D-2 0.00000 0.01719 0.00105 0.00000 -0.00145 + 29 3 H 1S 0.00000 -0.26990 0.27753 0.00000 -0.01717 + 30 2S 0.00000 -0.08840 0.12768 0.00000 -0.55034 + 31 3PX 0.00000 -0.01842 0.01221 0.00000 -0.00640 + 32 3PY 0.00000 -0.00036 -0.00978 0.00000 0.00947 + 33 3PZ 0.01131 0.00000 0.00000 -0.00874 0.00000 + 34 4 H 1S 0.00000 -0.06274 0.20075 0.00000 -0.03809 + 35 2S 0.00000 -0.05011 0.05569 0.00000 -0.85500 + 36 3PX 0.00000 0.01206 -0.01196 0.00000 0.01741 + 37 3PY 0.00000 0.01647 0.01720 0.00000 -0.00476 + 38 3PZ 0.01605 0.00000 0.00000 0.02671 0.00000 + 39 5 H 1S 0.24180 0.00708 -0.16684 -0.22863 -0.01012 + 40 2S 0.08956 -0.00138 -0.09369 -0.13180 -0.84602 + 41 3PX -0.01091 0.00599 -0.00473 0.00732 0.00280 + 42 3PY -0.00743 -0.00662 0.00106 0.00615 0.01127 + 43 3PZ -0.01011 -0.00067 0.01251 0.00587 0.01062 + 44 6 H 1S -0.24180 0.00708 -0.16684 0.22863 -0.01012 + 45 2S -0.08956 -0.00138 -0.09369 0.13180 -0.84602 + 46 3PX 0.01091 0.00599 -0.00473 -0.00732 0.00280 + 47 3PY 0.00743 -0.00662 0.00106 -0.00615 0.01127 + 48 3PZ -0.01011 0.00067 -0.01251 0.00587 -0.01062 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.22346 0.26680 0.26742 0.36530 0.62748 + 1 1 C 1S -0.08854 0.00000 -0.01242 0.04932 -0.00111 + 2 2S 0.09553 0.00000 0.01174 -0.03548 0.00198 + 3 3S 1.45544 0.00000 0.14419 -0.73631 -0.00070 + 4 4PX -0.05357 0.00000 0.31308 0.01802 -0.25009 + 5 4PY 0.00369 0.00000 -0.02148 0.19176 -0.04493 + 6 4PZ 0.00000 -0.33509 0.00000 0.00000 0.00000 + 7 5PX -0.26139 0.00000 1.37788 0.18053 1.28564 + 8 5PY 0.21461 0.00000 -0.10824 1.66111 0.08152 + 9 5PZ 0.00000 -1.38778 0.00000 0.00000 0.00000 + 10 6D 0 0.00266 0.00000 0.01403 -0.00132 -0.11828 + 11 6D+1 0.00000 -0.01741 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.01906 0.00000 0.00000 0.00000 + 13 6D+2 0.01958 0.00000 -0.00573 -0.00552 0.10125 + 14 6D-2 0.00257 0.00000 0.01148 0.00301 -0.06884 + 15 2 O 1S 0.05959 0.00000 0.01907 -0.05938 -0.01607 + 16 2S -0.05905 0.00000 -0.01760 0.04037 0.04829 + 17 3S -0.69480 0.00000 -0.23542 0.87681 0.11710 + 18 4PX -0.15665 0.00000 -0.06723 -0.08782 -0.04309 + 19 4PY -0.02872 0.00000 -0.04803 0.27619 -0.09874 + 20 4PZ 0.00000 0.05360 0.00000 0.00000 0.00000 + 21 5PX -0.31195 0.00000 -0.20951 -0.23417 -0.21616 + 22 5PY 0.01896 0.00000 -0.08477 0.81942 -0.01201 + 23 5PZ 0.00000 0.18518 0.00000 0.00000 0.00000 + 24 6D 0 0.00360 0.00000 0.00137 -0.00523 0.00252 + 25 6D+1 0.00000 0.00532 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00796 0.00000 0.00000 0.00000 + 27 6D+2 -0.01365 0.00000 -0.00226 -0.01083 -0.01651 + 28 6D-2 -0.00121 0.00000 0.00944 0.00513 0.01676 + 29 3 H 1S -0.00523 0.00000 0.04522 -0.07867 0.78784 + 30 2S -1.08297 0.00000 2.05287 0.19586 -0.03868 + 31 3PX -0.01907 0.00000 0.02337 0.00598 -0.03531 + 32 3PY -0.00528 0.00000 -0.01434 -0.00072 0.00305 + 33 3PZ 0.00000 -0.00106 0.00000 0.00000 0.00000 + 34 4 H 1S 0.06154 0.00000 -0.00419 -0.00052 -0.12813 + 35 2S 1.15364 0.00000 0.15253 0.88841 -0.13665 + 36 3PX -0.02813 0.00000 -0.00938 -0.00442 -0.02999 + 37 3PY -0.00188 0.00000 0.00524 0.00154 0.06571 + 38 3PZ 0.00000 0.00889 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00042 0.00632 -0.01630 -0.09229 -0.39507 + 40 2S -0.59816 1.84343 -1.05351 -0.34506 0.03363 + 41 3PX 0.00932 -0.00876 0.00722 0.00086 0.04028 + 42 3PY -0.00633 -0.01338 0.00473 0.01065 -0.00505 + 43 3PZ 0.00733 -0.01917 0.01042 -0.00450 -0.03476 + 44 6 H 1S 0.00042 -0.00632 -0.01630 -0.09229 -0.39507 + 45 2S -0.59816 -1.84343 -1.05351 -0.34506 0.03363 + 46 3PX 0.00932 0.00876 0.00722 0.00086 0.04028 + 47 3PY -0.00633 0.01338 0.00473 0.01065 -0.00505 + 48 3PZ -0.00733 -0.01917 -0.01042 0.00450 0.03476 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.64360 0.72895 0.80368 0.85821 0.89621 + 1 1 C 1S 0.00000 -0.03767 -0.00201 0.00000 -0.01989 + 2 2S 0.00000 0.45838 -0.00895 0.00000 0.26193 + 3 3S 0.00000 -0.26429 0.05714 0.00000 -0.41662 + 4 4PX 0.00000 0.16836 -0.51245 0.00000 -0.66406 + 5 4PY 0.00000 -0.89336 -0.30773 0.00000 0.06907 + 6 4PZ -0.23934 0.00000 0.00000 -0.86519 0.00000 + 7 5PX 0.00000 -0.43724 1.32291 0.00000 1.32813 + 8 5PY 0.00000 1.19788 0.39817 0.00000 -0.11404 + 9 5PZ 1.35852 0.00000 0.00000 1.86029 0.00000 + 10 6D 0 0.00000 0.06799 0.14084 0.00000 0.17109 + 11 6D+1 -0.14795 0.00000 0.00000 0.22927 0.00000 + 12 6D-1 -0.05459 0.00000 0.00000 0.24944 0.00000 + 13 6D+2 0.00000 0.11754 0.04070 0.00000 -0.21504 + 14 6D-2 0.00000 -0.02551 0.22428 0.00000 0.05699 + 15 2 O 1S 0.00000 0.01007 0.02390 0.00000 -0.01245 + 16 2S 0.00000 -0.17376 -0.13842 0.00000 0.09700 + 17 3S 0.00000 0.63110 0.31820 0.00000 -0.21561 + 18 4PX 0.00000 0.03796 -0.21616 0.00000 0.27264 + 19 4PY 0.00000 -0.28988 -0.09981 0.00000 -0.04400 + 20 4PZ -0.17394 0.00000 0.00000 0.01130 0.00000 + 21 5PX 0.00000 0.21692 -0.26468 0.00000 -0.11600 + 22 5PY 0.00000 -0.00176 0.18745 0.00000 -0.12866 + 23 5PZ -0.23657 0.00000 0.00000 -0.14800 0.00000 + 24 6D 0 0.00000 -0.03289 -0.05686 0.00000 0.04098 + 25 6D+1 -0.00970 0.00000 0.00000 -0.00186 0.00000 + 26 6D-1 0.00970 0.00000 0.00000 -0.02662 0.00000 + 27 6D+2 0.00000 -0.07626 0.02826 0.00000 -0.04610 + 28 6D-2 0.00000 0.00288 -0.06116 0.00000 0.02504 + 29 3 H 1S 0.00000 -0.13173 -0.05575 0.00000 -0.41935 + 30 2S 0.00000 -0.28546 1.01287 0.00000 1.53504 + 31 3PX 0.00000 -0.04941 0.10111 0.00000 0.27088 + 32 3PY 0.00000 -0.01874 -0.11362 0.00000 -0.07255 + 33 3PZ 0.06585 0.00000 0.00000 -0.06212 0.00000 + 34 4 H 1S 0.00000 -0.38046 0.87503 0.00000 -0.61860 + 35 2S 0.00000 0.41915 -0.65712 0.00000 0.41093 + 36 3PX 0.00000 -0.04521 0.17487 0.00000 -0.20159 + 37 3PY 0.00000 -0.10961 -0.10091 0.00000 0.06816 + 38 3PZ -0.01118 0.00000 0.00000 0.02372 0.00000 + 39 5 H 1S -0.69238 -0.11500 0.12267 0.25261 -0.02490 + 40 2S -0.04337 0.01005 -0.61166 -1.51673 -0.47232 + 41 3PX -0.03944 0.01323 0.04244 0.12550 -0.03661 + 42 3PY -0.01328 -0.05580 0.05026 0.11827 0.02228 + 43 3PZ -0.00032 0.01915 0.10163 0.16991 0.05683 + 44 6 H 1S 0.69238 -0.11500 0.12267 -0.25261 -0.02490 + 45 2S 0.04337 0.01005 -0.61166 1.51673 -0.47232 + 46 3PX 0.03944 0.01323 0.04244 -0.12550 -0.03661 + 47 3PY 0.01328 -0.05580 0.05026 -0.11827 0.02228 + 48 3PZ -0.00032 -0.01915 -0.10163 0.16991 -0.05683 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.89880 1.11495 1.14936 1.16759 1.27519 + 1 1 C 1S 0.08492 -0.00406 0.00000 -0.09358 -0.01833 + 2 2S -0.66404 -0.10493 0.00000 -1.61326 -0.30941 + 3 3S 0.84568 0.03712 0.00000 4.65197 -0.37221 + 4 4PX -0.09790 -0.09212 0.00000 -0.02015 0.10097 + 5 4PY -0.18167 0.10856 0.00000 -0.25954 0.23763 + 6 4PZ 0.00000 0.00000 0.01461 0.00000 0.00000 + 7 5PX 0.13924 0.13756 0.00000 0.04250 -0.33256 + 8 5PY 0.42481 -0.02377 0.00000 0.37115 0.85985 + 9 5PZ 0.00000 0.00000 -0.10465 0.00000 0.00000 + 10 6D 0 0.12131 0.24888 0.00000 -0.01863 0.18879 + 11 6D+1 0.00000 0.00000 -0.32100 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.29823 0.00000 0.00000 + 13 6D+2 0.06407 -0.02935 0.00000 -0.03350 0.37988 + 14 6D-2 0.01138 -0.26713 0.00000 -0.13644 0.08460 + 15 2 O 1S -0.03555 -0.02311 0.00000 0.05048 -0.04564 + 16 2S 0.17863 -0.00304 0.00000 -0.27634 0.26058 + 17 3S 0.02528 0.49394 0.00000 -0.47649 0.14395 + 18 4PX 0.09233 -0.53013 0.00000 0.14715 0.02575 + 19 4PY 0.11862 -0.15124 0.00000 0.00326 -0.72628 + 20 4PZ 0.00000 0.00000 0.55844 0.00000 0.00000 + 21 5PX 0.01990 0.79410 0.00000 -0.32157 -0.26927 + 22 5PY 0.11259 0.09652 0.00000 -0.59881 1.63611 + 23 5PZ 0.00000 0.00000 -0.45633 0.00000 0.00000 + 24 6D 0 0.02279 -0.00057 0.00000 0.01716 0.02936 + 25 6D+1 0.00000 0.00000 -0.01292 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.02803 0.00000 0.00000 + 27 6D+2 -0.02576 0.02290 0.00000 0.03162 0.00424 + 28 6D-2 0.02073 0.00984 0.00000 0.02439 0.00362 + 29 3 H 1S 0.50816 -0.01372 0.00000 -0.56510 -0.18627 + 30 2S -0.33387 0.17166 0.00000 -0.80081 -0.25450 + 31 3PX -0.14470 0.09014 0.00000 -0.06021 -0.05743 + 32 3PY 0.01852 0.25249 0.00000 0.05392 -0.13952 + 33 3PZ 0.00000 0.00000 0.22769 0.00000 0.00000 + 34 4 H 1S -0.41533 -0.28692 0.00000 0.16567 0.03176 + 35 2S 0.53829 -0.32890 0.00000 -0.24518 0.84594 + 36 3PX -0.10861 0.28503 0.00000 0.02915 -0.20098 + 37 3PY 0.02285 0.00259 0.00000 0.23178 0.11045 + 38 3PZ 0.00000 0.00000 -0.00462 0.00000 0.00000 + 39 5 H 1S 0.62290 -0.05587 0.05523 -0.50101 -0.07688 + 40 2S -0.74482 -0.03939 0.07473 -0.79670 -0.10026 + 41 3PX 0.08482 -0.12184 -0.16400 0.00129 -0.00729 + 42 3PY 0.03136 -0.12689 0.23368 0.07350 -0.02234 + 43 3PZ 0.18718 0.13451 -0.02114 0.06445 -0.01550 + 44 6 H 1S 0.62290 -0.05587 -0.05523 -0.50101 -0.07688 + 45 2S -0.74482 -0.03939 -0.07473 -0.79670 -0.10026 + 46 3PX 0.08482 -0.12184 0.16400 0.00129 -0.00729 + 47 3PY 0.03136 -0.12689 -0.23368 0.07350 -0.02234 + 48 3PZ -0.18718 -0.13451 -0.02114 -0.06445 0.01550 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.32914 1.45143 1.59358 1.65877 1.67611 + 1 1 C 1S 0.00000 -0.04162 0.00000 0.01731 0.00000 + 2 2S 0.00000 -0.76738 0.00000 0.38677 0.00000 + 3 3S 0.00000 1.92637 0.00000 -0.52752 0.00000 + 4 4PX 0.00000 -0.08851 0.00000 0.01330 0.00000 + 5 4PY 0.00000 0.15888 0.00000 -0.15309 0.00000 + 6 4PZ 0.10886 0.00000 0.01202 0.00000 -0.00437 + 7 5PX 0.00000 -0.32330 0.00000 -0.27360 0.00000 + 8 5PY 0.00000 -0.33101 0.00000 -0.29772 0.00000 + 9 5PZ -0.65506 0.00000 0.47741 0.00000 0.00981 + 10 6D 0 0.00000 -0.04811 0.00000 -0.19927 0.00000 + 11 6D+1 -0.11324 0.00000 0.22127 0.00000 -0.00682 + 12 6D-1 0.44929 0.00000 -0.02646 0.00000 -0.00020 + 13 6D+2 0.00000 -0.07128 0.00000 -0.05581 0.00000 + 14 6D-2 0.00000 0.50930 0.00000 -0.03166 0.00000 + 15 2 O 1S 0.00000 -0.01868 0.00000 0.00382 0.00000 + 16 2S 0.00000 0.07595 0.00000 -0.16029 0.00000 + 17 3S 0.00000 0.00754 0.00000 0.31231 0.00000 + 18 4PX 0.00000 -0.41115 0.00000 -0.23450 0.00000 + 19 4PY 0.00000 0.05441 0.00000 -0.09609 0.00000 + 20 4PZ -0.72566 0.00000 0.22599 0.00000 -0.00305 + 21 5PX 0.00000 1.49739 0.00000 0.65965 0.00000 + 22 5PY 0.00000 -0.39173 0.00000 -0.49659 0.00000 + 23 5PZ 1.00055 0.00000 -0.80197 0.00000 0.01685 + 24 6D 0 0.00000 0.06502 0.00000 -0.01181 0.00000 + 25 6D+1 0.01537 0.00000 0.15108 0.00000 -0.00924 + 26 6D-1 -0.08057 0.00000 -0.01007 0.00000 0.00217 + 27 6D+2 0.00000 -0.02542 0.00000 -0.00851 0.00000 + 28 6D-2 0.00000 -0.08602 0.00000 0.08330 0.00000 + 29 3 H 1S 0.00000 -0.20865 0.00000 -0.01522 0.00000 + 30 2S 0.00000 -0.24940 0.00000 0.03263 0.00000 + 31 3PX 0.00000 -0.02816 0.00000 -0.16535 0.00000 + 32 3PY 0.00000 -0.10331 0.00000 -0.39180 0.00000 + 33 3PZ 0.08341 0.00000 0.10833 0.00000 0.58836 + 34 4 H 1S 0.00000 -0.84795 0.00000 -0.45647 0.00000 + 35 2S 0.00000 -0.35925 0.00000 -0.14435 0.00000 + 36 3PX 0.00000 0.07574 0.00000 0.34378 0.00000 + 37 3PY 0.00000 -0.42903 0.00000 0.56887 0.00000 + 38 3PZ 0.25720 0.00000 0.95644 0.00000 -0.03451 + 39 5 H 1S 0.01396 -0.28073 -0.18141 0.21893 -0.00171 + 40 2S 0.24476 -0.14812 -0.16863 0.15262 -0.00302 + 41 3PX -0.07420 0.11695 0.00712 -0.18492 0.52311 + 42 3PY 0.12365 0.03674 -0.11197 0.33492 0.04842 + 43 3PZ -0.03354 -0.06028 0.03673 -0.04160 -0.31042 + 44 6 H 1S -0.01396 -0.28073 0.18141 0.21893 0.00171 + 45 2S -0.24476 -0.14812 0.16863 0.15262 0.00302 + 46 3PX 0.07420 0.11695 -0.00712 -0.18492 -0.52311 + 47 3PY -0.12365 0.03674 0.11197 0.33492 -0.04842 + 48 3PZ -0.03354 0.06028 0.03673 0.04160 -0.31042 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.86375 1.90389 1.93416 1.94395 2.01049 + 1 1 C 1S 0.00000 0.00829 0.02052 0.00000 0.03621 + 2 2S 0.00000 -0.07571 0.00529 0.00000 0.33196 + 3 3S 0.00000 -0.03677 -0.46937 0.00000 -1.47114 + 4 4PX 0.00000 -0.08059 0.07269 0.00000 -0.10623 + 5 4PY 0.00000 0.09168 0.16635 0.00000 0.09785 + 6 4PZ -0.04964 0.00000 0.00000 -0.15477 0.00000 + 7 5PX 0.00000 1.02939 -0.74106 0.00000 -0.38278 + 8 5PY 0.00000 0.70771 0.96182 0.00000 0.34172 + 9 5PZ 1.14932 0.00000 0.00000 0.31143 0.00000 + 10 6D 0 0.00000 0.60024 -0.02529 0.00000 0.57191 + 11 6D+1 0.33843 0.00000 0.00000 0.48562 0.00000 + 12 6D-1 -0.14710 0.00000 0.00000 0.76788 0.00000 + 13 6D+2 0.00000 0.09907 0.80178 0.00000 0.20615 + 14 6D-2 0.00000 0.15727 -0.18793 0.00000 0.46530 + 15 2 O 1S 0.00000 -0.02156 -0.04131 0.00000 -0.01603 + 16 2S 0.00000 -0.08929 -0.30777 0.00000 -0.95197 + 17 3S 0.00000 0.69833 1.49697 0.00000 2.15070 + 18 4PX 0.00000 0.14543 -0.05561 0.00000 0.15920 + 19 4PY 0.00000 0.34978 0.39703 0.00000 -0.02876 + 20 4PZ 0.08229 0.00000 0.00000 0.16718 0.00000 + 21 5PX 0.00000 -0.36278 0.44566 0.00000 0.46449 + 22 5PY 0.00000 -0.01548 0.06515 0.00000 0.36670 + 23 5PZ -0.43418 0.00000 0.00000 0.05412 0.00000 + 24 6D 0 0.00000 0.01501 0.01521 0.00000 0.13816 + 25 6D+1 0.03415 0.00000 0.00000 -0.01230 0.00000 + 26 6D-1 0.09778 0.00000 0.00000 -0.15197 0.00000 + 27 6D+2 0.00000 0.00534 0.03478 0.00000 0.02014 + 28 6D-2 0.00000 0.00191 0.05944 0.00000 -0.02504 + 29 3 H 1S 0.00000 0.47816 -0.67176 0.00000 0.28081 + 30 2S 0.00000 0.17763 -0.06734 0.00000 -0.16495 + 31 3PX 0.00000 -0.34997 0.24054 0.00000 0.02153 + 32 3PY 0.00000 -0.43972 -0.35996 0.00000 0.52308 + 33 3PZ -0.48016 0.00000 0.00000 0.05065 0.00000 + 34 4 H 1S 0.00000 0.08073 -0.38961 0.00000 -0.55338 + 35 2S 0.00000 -0.07748 0.09124 0.00000 -0.07559 + 36 3PX 0.00000 0.01752 0.19045 0.00000 0.36087 + 37 3PY 0.00000 -0.06273 0.11823 0.00000 0.22271 + 38 3PZ 0.08725 0.00000 0.00000 -0.26692 0.00000 + 39 5 H 1S -0.39782 -0.45228 0.09787 -0.53843 -0.00252 + 40 2S -0.31408 -0.13504 0.00367 0.19469 0.28706 + 41 3PX -0.02798 -0.34167 0.19103 -0.08062 0.26366 + 42 3PY 0.47752 -0.17291 -0.23948 -0.39292 0.04561 + 43 3PZ -0.43883 0.00535 0.04139 -0.13552 -0.22269 + 44 6 H 1S 0.39782 -0.45228 0.09787 0.53843 -0.00252 + 45 2S 0.31408 -0.13504 0.00367 -0.19469 0.28706 + 46 3PX 0.02798 -0.34167 0.19103 0.08062 0.26366 + 47 3PY -0.47752 -0.17291 -0.23948 0.39292 0.04561 + 48 3PZ -0.43883 -0.00535 -0.04139 -0.13552 0.22269 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 2.13269 2.28936 2.35992 2.39750 2.50937 + 1 1 C 1S 0.02634 -0.00397 0.00000 0.01162 -0.00748 + 2 2S 0.04795 0.09582 0.00000 0.36693 -0.12046 + 3 3S -1.39412 -0.16056 0.00000 -0.76014 0.30046 + 4 4PX 0.04907 -0.02702 0.00000 0.01829 0.27410 + 5 4PY 0.32806 0.28930 0.00000 0.36105 0.07650 + 6 4PZ 0.00000 0.00000 -0.14175 0.00000 0.00000 + 7 5PX 0.63332 -0.16865 0.00000 0.24710 0.47390 + 8 5PY 0.22843 0.52439 0.00000 0.70197 -0.16406 + 9 5PZ 0.00000 0.00000 -0.66147 0.00000 0.00000 + 10 6D 0 0.25696 0.16636 0.00000 -0.65086 -0.22854 + 11 6D+1 0.00000 0.00000 0.93958 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.47468 0.00000 0.00000 + 13 6D+2 0.41429 -0.73760 0.00000 -0.01117 0.16135 + 14 6D-2 -0.44569 -0.42879 0.00000 0.43291 0.46781 + 15 2 O 1S -0.01266 -0.00375 0.00000 0.00734 -0.03201 + 16 2S -0.94041 -0.34690 0.00000 -1.14089 0.43934 + 17 3S 1.86805 0.89167 0.00000 1.62051 0.44025 + 18 4PX 0.08291 0.23327 0.00000 -0.10040 0.67039 + 19 4PY -0.07569 -0.33849 0.00000 -0.17539 -0.16678 + 20 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000 + 21 5PX -0.12815 -0.05176 0.00000 0.14349 0.18156 + 22 5PY 1.07344 0.36544 0.00000 0.52858 -0.16534 + 23 5PZ 0.00000 0.00000 0.22306 0.00000 0.00000 + 24 6D 0 0.12588 0.07117 0.00000 0.04236 0.10719 + 25 6D+1 0.00000 0.00000 0.08601 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.14360 0.00000 0.00000 + 27 6D+2 0.02014 -0.00943 0.00000 0.04365 -0.09935 + 28 6D-2 0.02023 0.10926 0.00000 -0.12123 -0.02546 + 29 3 H 1S 0.12631 0.10845 0.00000 -0.01345 0.18808 + 30 2S 0.54470 -0.18923 0.00000 0.12977 0.30564 + 31 3PX 0.05381 -0.27449 0.00000 -0.20010 0.31822 + 32 3PY -0.13643 -0.64587 0.00000 0.03717 0.16683 + 33 3PZ 0.00000 0.00000 0.94426 0.00000 0.00000 + 34 4 H 1S -0.14617 -0.12032 0.00000 -0.20656 -0.54831 + 35 2S -0.03375 -0.02197 0.00000 0.12628 -0.40678 + 36 3PX -0.11912 0.41293 0.00000 -0.26198 1.08463 + 37 3PY -0.67690 -0.20840 0.00000 0.09692 -0.34550 + 38 3PZ 0.00000 0.00000 -0.13751 0.00000 0.00000 + 39 5 H 1S 0.08411 -0.01276 0.01257 0.02934 -0.16387 + 40 2S -0.08743 -0.05316 0.32801 -0.14939 -0.13432 + 41 3PX -0.15101 0.50630 -0.49743 -0.22972 -0.25845 + 42 3PY 0.47554 -0.23849 0.25423 -0.38292 0.00104 + 43 3PZ 0.00090 0.00797 0.10132 0.53408 0.32305 + 44 6 H 1S 0.08411 -0.01276 -0.01257 0.02934 -0.16387 + 45 2S -0.08743 -0.05316 -0.32801 -0.14939 -0.13432 + 46 3PX -0.15101 0.50630 0.49743 -0.22972 -0.25845 + 47 3PY 0.47554 -0.23849 -0.25423 -0.38292 0.00104 + 48 3PZ -0.00090 -0.00797 0.10132 -0.53408 -0.32305 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.73916 2.74622 2.77059 3.30518 3.39843 + 1 1 C 1S 0.00000 -0.05277 0.01042 0.00000 0.00000 + 2 2S 0.00000 1.14991 -0.30746 0.00000 0.00000 + 3 3S 0.00000 1.83518 -0.38877 0.00000 0.00000 + 4 4PX 0.00000 0.31176 1.29548 0.00000 0.00000 + 5 4PY 0.00000 0.58774 -0.16429 0.00000 0.00000 + 6 4PZ 1.32565 0.00000 0.00000 -0.05830 0.24901 + 7 5PX 0.00000 0.18905 0.98408 0.00000 0.00000 + 8 5PY 0.00000 0.22587 -0.05534 0.00000 0.00000 + 9 5PZ 1.06944 0.00000 0.00000 -0.25041 0.04203 + 10 6D 0 0.00000 0.65605 0.82175 0.00000 0.00000 + 11 6D+1 1.03864 0.00000 0.00000 -0.27941 0.19510 + 12 6D-1 0.78595 0.00000 0.00000 0.35123 0.67323 + 13 6D+2 0.00000 0.35711 -0.85041 0.00000 0.00000 + 14 6D-2 0.00000 0.18869 0.59426 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00035 0.01258 0.00000 0.00000 + 16 2S 0.00000 0.40636 -0.12376 0.00000 0.00000 + 17 3S 0.00000 -0.60566 -0.20549 0.00000 0.00000 + 18 4PX 0.00000 -0.03629 -0.13536 0.00000 0.00000 + 19 4PY 0.00000 0.22538 0.00322 0.00000 0.00000 + 20 4PZ 0.05882 0.00000 0.00000 -0.04198 -0.00957 + 21 5PX 0.00000 -0.09877 -0.15427 0.00000 0.00000 + 22 5PY 0.00000 -0.26626 -0.10098 0.00000 0.00000 + 23 5PZ -0.07412 0.00000 0.00000 0.37183 0.07538 + 24 6D 0 0.00000 -0.03870 0.07596 0.00000 0.00000 + 25 6D+1 0.10743 0.00000 0.00000 0.91594 -0.49561 + 26 6D-1 -0.13599 0.00000 0.00000 0.46151 0.90713 + 27 6D+2 0.00000 -0.03860 -0.02330 0.00000 0.00000 + 28 6D-2 0.00000 -0.01880 -0.08921 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.40789 1.62203 0.00000 0.00000 + 30 2S 0.00000 -0.21846 0.77082 0.00000 0.00000 + 31 3PX 0.00000 -0.48186 1.43342 0.00000 0.00000 + 32 3PY 0.00000 0.18095 -0.51096 0.00000 0.00000 + 33 3PZ -0.00645 0.00000 0.00000 -0.12011 -0.02122 + 34 4 H 1S 0.00000 0.10348 0.18208 0.00000 0.00000 + 35 2S 0.00000 0.06586 -0.00435 0.00000 0.00000 + 36 3PX 0.00000 -0.08205 -0.24593 0.00000 0.00000 + 37 3PY 0.00000 0.09835 0.19140 0.00000 0.00000 + 38 3PZ -0.13511 0.00000 0.00000 -0.43096 0.29123 + 39 5 H 1S -1.22989 -0.97099 -0.46111 0.06365 -0.34305 + 40 2S -0.64092 -0.44700 -0.23735 0.09935 -0.02157 + 41 3PX 0.49593 0.48920 0.18770 0.07941 0.15653 + 42 3PY 0.49150 0.50155 0.13582 -0.15144 -0.07273 + 43 3PZ 0.91338 0.78478 0.29707 -0.00599 0.24758 + 44 6 H 1S 1.22989 -0.97099 -0.46111 -0.06365 0.34305 + 45 2S 0.64092 -0.44700 -0.23735 -0.09935 0.02157 + 46 3PX -0.49593 0.48920 0.18770 -0.07941 -0.15653 + 47 3PY -0.49150 0.50155 0.13582 0.15144 0.07273 + 48 3PZ 0.91338 -0.78478 -0.29707 -0.00599 0.24758 + 46 47 48 + V V V + Eigenvalues -- 3.43792 3.60097 4.08832 + 1 1 C 1S 0.02292 0.04362 0.00774 + 2 2S -0.23316 -0.15659 -0.01992 + 3 3S -0.59941 -0.73596 0.02570 + 4 4PX 0.13723 -0.05735 -0.03638 + 5 4PY 0.41697 0.42179 0.07942 + 6 4PZ 0.00000 0.00000 0.00000 + 7 5PX 0.07312 -0.12483 0.04699 + 8 5PY 0.26749 0.45275 0.15457 + 9 5PZ 0.00000 0.00000 0.00000 + 10 6D 0 0.28386 0.24325 -0.04163 + 11 6D+1 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 + 13 6D+2 0.18967 0.41588 0.18349 + 14 6D-2 0.50313 -0.39281 0.06787 + 15 2 O 1S -0.03133 -0.03047 0.03628 + 16 2S -0.47905 -0.37811 0.04774 + 17 3S 1.34747 1.22299 -1.28751 + 18 4PX 0.05424 0.07444 -0.37001 + 19 4PY -0.05876 0.01435 0.12975 + 20 4PZ 0.00000 0.00000 0.00000 + 21 5PX 0.42644 -0.11658 -1.03171 + 22 5PY 0.66051 0.55456 0.46844 + 23 5PZ 0.00000 0.00000 0.00000 + 24 6D 0 -0.81017 -0.45534 0.57804 + 25 6D+1 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 + 27 6D+2 -0.09418 -0.77608 -0.94033 + 28 6D-2 0.64391 -0.66406 0.63558 + 29 3 H 1S 0.27246 -0.16951 -0.10616 + 30 2S 0.11412 -0.04300 -0.08120 + 31 3PX 0.24193 -0.13855 -0.06987 + 32 3PY 0.11575 -0.09974 0.13722 + 33 3PZ 0.00000 0.00000 0.00000 + 34 4 H 1S -0.44327 -0.13436 1.61759 + 35 2S 0.01952 0.12916 0.33230 + 36 3PX 0.06598 0.19185 -1.03591 + 37 3PY -0.35869 0.25753 0.31741 + 38 3PZ 0.00000 0.00000 0.00000 + 39 5 H 1S -0.14385 0.08616 -0.01014 + 40 2S 0.00199 0.04827 -0.04484 + 41 3PX 0.01126 0.03823 -0.05171 + 42 3PY 0.02084 0.04748 -0.04892 + 43 3PZ 0.11240 -0.11294 0.03458 + 44 6 H 1S -0.14385 0.08616 -0.01014 + 45 2S 0.00199 0.04827 -0.04484 + 46 3PX 0.01126 0.03823 -0.05171 + 47 3PY 0.02084 0.04748 -0.04892 + 48 3PZ -0.11240 0.11294 -0.03458 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02879 + 2 2S -0.05273 0.14615 + 3 3S -0.04687 0.08192 0.04910 + 4 4PX 0.00047 -0.00280 0.00696 0.19496 + 5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651 + 8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734 + 14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225 + 15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843 + 16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919 + 17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896 + 18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847 + 19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705 + 22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591 + 28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410 + 29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831 + 30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900 + 31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384 + 32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847 + 35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952 + 36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390 + 37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 40 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430 + 44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 45 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430 + 6 7 8 9 10 + 6 4PZ 0.19017 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 -0.00599 0.01767 + 9 5PZ 0.07571 0.00000 0.00000 0.03039 + 10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117 + 11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000 + 12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000 + 13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112 + 14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049 + 15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259 + 16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516 + 17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387 + 18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206 + 19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277 + 20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000 + 21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228 + 22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850 + 23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000 + 24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034 + 25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000 + 26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000 + 27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044 + 28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015 + 29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496 + 30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209 + 31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024 + 32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035 + 33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000 + 34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009 + 35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063 + 36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004 + 37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047 + 38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000 + 39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551 + 40 2S 0.06407 0.01397 0.00433 0.02455 0.00261 + 41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007 + 42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014 + 43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040 + 44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551 + 45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261 + 46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007 + 47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014 + 48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00052 + 12 6D-1 0.00049 0.00168 + 13 6D+2 0.00000 0.00000 0.00260 + 14 6D-2 0.00000 0.00000 -0.00015 0.00129 + 15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286 + 16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711 + 17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566 + 18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886 + 19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252 + 20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084 + 22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890 + 23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027 + 25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000 + 26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087 + 28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083 + 29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627 + 30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343 + 31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002 + 32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035 + 33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458 + 35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153 + 36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749 + 37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143 + 38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125 + 40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221 + 41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009 + 42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063 + 43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019 + 44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125 + 45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221 + 46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009 + 47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063 + 48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019 + 16 17 18 19 20 + 16 2S 0.21795 + 17 3S 0.23596 0.27824 + 18 4PX -0.03993 -0.12071 0.28768 + 19 4PY -0.02761 -0.05211 0.03298 0.25945 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455 + 21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000 + 22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350 + 24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000 + 28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000 + 29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000 + 30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000 + 31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000 + 32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000 + 35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000 + 36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000 + 37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981 + 39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937 + 40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981 + 41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017 + 42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075 + 43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033 + 44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937 + 45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981 + 46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017 + 47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075 + 48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033 + 21 22 23 24 25 + 21 5PX 0.10422 + 22 5PY 0.04831 0.11171 + 23 5PZ 0.00000 0.00000 0.24427 + 24 6D 0 -0.00409 -0.00413 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019 + 26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016 + 27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000 + 28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000 + 29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000 + 30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000 + 31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000 + 32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001 + 34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000 + 35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000 + 36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000 + 37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000 + 38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043 + 39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064 + 40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076 + 41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000 + 42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001 + 43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001 + 44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064 + 45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076 + 46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000 + 47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001 + 48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001 + 26 27 28 29 30 + 26 6D-1 0.00020 + 27 6D+2 0.00000 0.00071 + 28 6D-2 0.00000 -0.00019 0.00032 + 29 3 H 1S 0.00000 0.00057 -0.00378 0.19306 + 30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524 + 31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402 + 32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143 + 33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404 + 35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016 + 36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168 + 37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050 + 38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149 + 42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044 + 43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116 + 44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149 + 47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044 + 48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116 + 31 32 33 34 35 + 31 3PX 0.00114 + 32 3PY -0.00027 0.00015 + 33 3PZ 0.00000 0.00000 0.00020 + 34 4 H 1S -0.00011 -0.00083 0.00000 0.19247 + 35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086 + 36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435 + 37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133 + 38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326 + 40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321 + 41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046 + 42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052 + 43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019 + 44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326 + 45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321 + 46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046 + 47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052 + 48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019 + 36 37 38 39 40 + 36 3PX 0.00323 + 37 3PY -0.00111 0.00100 + 38 3PZ 0.00000 0.00000 0.00097 + 39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498 + 40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610 + 41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187 + 42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180 + 43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384 + 44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618 + 45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469 + 46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202 + 47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116 + 48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048 + 41 42 43 44 45 + 41 3PX 0.00037 + 42 3PY 0.00019 0.00023 + 43 3PZ 0.00035 0.00032 0.00089 + 44 6 H 1S 0.00268 0.00127 -0.00404 0.19498 + 45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610 + 46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187 + 47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180 + 48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384 + 46 47 48 + 46 3PX 0.00037 + 47 3PY 0.00019 0.00023 + 48 3PZ -0.00035 -0.00032 0.00089 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02879 + 2 2S -0.05273 0.14615 + 3 3S -0.04687 0.08192 0.04910 + 4 4PX 0.00047 -0.00280 0.00696 0.19496 + 5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651 + 8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734 + 14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225 + 15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843 + 16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919 + 17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896 + 18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847 + 19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705 + 22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591 + 28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410 + 29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831 + 30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900 + 31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384 + 32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847 + 35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952 + 36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390 + 37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 40 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430 + 44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 45 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430 + 6 7 8 9 10 + 6 4PZ 0.19017 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 -0.00599 0.01767 + 9 5PZ 0.07571 0.00000 0.00000 0.03039 + 10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117 + 11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000 + 12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000 + 13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112 + 14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049 + 15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259 + 16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516 + 17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387 + 18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206 + 19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277 + 20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000 + 21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228 + 22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850 + 23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000 + 24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034 + 25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000 + 26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000 + 27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044 + 28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015 + 29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496 + 30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209 + 31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024 + 32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035 + 33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000 + 34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009 + 35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063 + 36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004 + 37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047 + 38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000 + 39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551 + 40 2S 0.06407 0.01397 0.00433 0.02455 0.00261 + 41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007 + 42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014 + 43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040 + 44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551 + 45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261 + 46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007 + 47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014 + 48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00052 + 12 6D-1 0.00049 0.00168 + 13 6D+2 0.00000 0.00000 0.00260 + 14 6D-2 0.00000 0.00000 -0.00015 0.00129 + 15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286 + 16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711 + 17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566 + 18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886 + 19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252 + 20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084 + 22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890 + 23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027 + 25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000 + 26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087 + 28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083 + 29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627 + 30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343 + 31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002 + 32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035 + 33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458 + 35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153 + 36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749 + 37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143 + 38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125 + 40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221 + 41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009 + 42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063 + 43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019 + 44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125 + 45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221 + 46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009 + 47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063 + 48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019 + 16 17 18 19 20 + 16 2S 0.21795 + 17 3S 0.23596 0.27824 + 18 4PX -0.03993 -0.12071 0.28768 + 19 4PY -0.02761 -0.05211 0.03298 0.25945 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455 + 21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000 + 22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350 + 24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000 + 28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000 + 29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000 + 30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000 + 31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000 + 32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000 + 35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000 + 36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000 + 37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981 + 39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937 + 40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981 + 41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017 + 42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075 + 43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033 + 44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937 + 45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981 + 46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017 + 47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075 + 48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033 + 21 22 23 24 25 + 21 5PX 0.10422 + 22 5PY 0.04831 0.11171 + 23 5PZ 0.00000 0.00000 0.24427 + 24 6D 0 -0.00409 -0.00413 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019 + 26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016 + 27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000 + 28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000 + 29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000 + 30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000 + 31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000 + 32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001 + 34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000 + 35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000 + 36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000 + 37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000 + 38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043 + 39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064 + 40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076 + 41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000 + 42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001 + 43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001 + 44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064 + 45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076 + 46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000 + 47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001 + 48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001 + 26 27 28 29 30 + 26 6D-1 0.00020 + 27 6D+2 0.00000 0.00071 + 28 6D-2 0.00000 -0.00019 0.00032 + 29 3 H 1S 0.00000 0.00057 -0.00378 0.19306 + 30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524 + 31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402 + 32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143 + 33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404 + 35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016 + 36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168 + 37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050 + 38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149 + 42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044 + 43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116 + 44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149 + 47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044 + 48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116 + 31 32 33 34 35 + 31 3PX 0.00114 + 32 3PY -0.00027 0.00015 + 33 3PZ 0.00000 0.00000 0.00020 + 34 4 H 1S -0.00011 -0.00083 0.00000 0.19247 + 35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086 + 36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435 + 37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133 + 38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326 + 40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321 + 41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046 + 42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052 + 43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019 + 44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326 + 45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321 + 46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046 + 47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052 + 48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019 + 36 37 38 39 40 + 36 3PX 0.00323 + 37 3PY -0.00111 0.00100 + 38 3PZ 0.00000 0.00000 0.00097 + 39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498 + 40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610 + 41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187 + 42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180 + 43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384 + 44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618 + 45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469 + 46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202 + 47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116 + 48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048 + 41 42 43 44 45 + 41 3PX 0.00037 + 42 3PY 0.00019 0.00023 + 43 3PZ 0.00035 0.00032 0.00089 + 44 6 H 1S 0.00268 0.00127 -0.00404 0.19498 + 45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610 + 46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187 + 47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180 + 48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384 + 46 47 48 + 46 3PX 0.00037 + 47 3PY 0.00019 0.00023 + 48 3PZ -0.00035 -0.00032 0.00089 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05758 + 2 2S -0.02174 0.29230 + 3 3S -0.01684 0.13114 0.09819 + 4 4PX 0.00000 0.00000 0.00000 0.38992 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.29201 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09162 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05143 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00007 0.00059 0.00000 -0.00074 + 16 2S -0.00001 0.00069 -0.00591 0.00000 0.01242 + 17 3S -0.00013 -0.00134 -0.01245 0.00000 0.01604 + 18 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 19 4PY -0.00029 0.01689 0.00662 0.00000 0.06254 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00494 0.00000 + 22 5PY -0.00428 0.04149 0.01428 0.00000 0.07132 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00001 0.00036 0.00005 0.00000 0.00056 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00004 0.00105 0.00022 0.00000 0.00185 + 28 6D-2 0.00000 0.00000 0.00000 0.00078 0.00000 + 29 3 H 1S -0.00372 0.05094 0.03497 0.12627 0.00876 + 30 2S -0.00090 0.01288 0.00742 0.02564 0.00110 + 31 3PX -0.00091 0.00730 0.00247 0.00673 0.00135 + 32 3PY -0.00007 0.00054 0.00013 0.00129 0.00070 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00002 -0.00110 -0.00538 -0.00082 -0.00301 + 35 2S 0.00010 -0.00119 -0.00172 -0.00221 -0.00506 + 36 3PX 0.00000 -0.00010 -0.00032 0.00001 -0.00031 + 37 3PY 0.00000 0.00009 -0.00011 0.00015 0.00071 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577 + 40 2S -0.00058 0.00804 0.01226 0.00642 0.00314 + 41 3PX -0.00020 0.00161 0.00056 0.00053 0.00037 + 42 3PY -0.00014 0.00112 0.00036 0.00041 0.00045 + 43 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170 + 44 6 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577 + 45 2S -0.00058 0.00804 0.01226 0.00642 0.00314 + 46 3PX -0.00020 0.00161 0.00056 0.00053 0.00037 + 47 3PY -0.00014 0.00112 0.00036 0.00041 0.00045 + 48 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170 + 6 7 8 9 10 + 6 4PZ 0.38034 + 7 5PX 0.00000 0.07845 + 8 5PY 0.00000 0.00000 0.03534 + 9 5PZ 0.08037 0.00000 0.00000 0.06078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00233 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00051 0.00000 -0.00014 + 16 2S 0.00000 0.00000 0.00744 0.00000 0.00149 + 17 3S 0.00000 0.00000 0.01185 0.00000 0.00103 + 18 4PX 0.00000 0.00230 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.01099 0.00000 0.00349 + 20 4PZ -0.00014 0.00000 0.00000 0.00212 0.00000 + 21 5PX 0.00000 0.00217 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.01136 0.00000 0.00094 + 23 5PZ -0.00679 0.00000 0.00000 0.00074 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00067 0.00000 0.00000 0.00028 0.00000 + 27 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00005 + 28 6D-2 0.00000 0.00040 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.07840 0.00861 0.00000 0.00200 + 30 2S 0.00000 0.02781 0.00252 0.00000 0.00016 + 31 3PX 0.00000 -0.00004 0.00038 0.00000 0.00004 + 32 3PY 0.00000 0.00024 0.00017 0.00000 0.00002 + 33 3PZ 0.00273 0.00000 0.00000 0.00143 0.00000 + 34 4 H 1S 0.00000 -0.00066 -0.01251 0.00000 0.00001 + 35 2S 0.00000 -0.00320 -0.00825 0.00000 -0.00006 + 36 3PX 0.00000 -0.00002 -0.00065 0.00000 0.00000 + 37 3PY 0.00000 0.00042 0.00035 0.00000 0.00007 + 38 3PZ -0.00001 0.00000 0.00000 0.00005 0.00000 + 39 5 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215 + 40 2S 0.02175 0.00657 0.00179 0.02125 0.00020 + 41 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003 + 42 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006 + 43 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011 + 44 6 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215 + 45 2S 0.02175 0.00657 0.00179 0.02125 0.00020 + 46 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003 + 47 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006 + 48 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011 + 11 12 13 14 15 + 11 6D+1 0.00105 + 12 6D-1 0.00000 0.00337 + 13 6D+2 0.00000 0.00000 0.00520 + 14 6D-2 0.00000 0.00000 0.00000 0.00257 + 15 2 O 1S 0.00000 0.00000 -0.00050 0.00000 2.08571 + 16 2S 0.00000 0.00000 0.00538 0.00000 -0.03923 + 17 3S 0.00000 0.00000 0.00497 0.00000 -0.04252 + 18 4PX 0.00000 0.00000 0.00000 0.00503 0.00000 + 19 4PY 0.00000 0.00000 0.00926 0.00000 0.00000 + 20 4PZ 0.00000 0.00670 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00664 0.00000 + 22 5PY 0.00000 0.00000 0.00226 0.00000 0.00000 + 23 5PZ 0.00000 0.01162 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00027 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00005 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00560 0.00260 0.00001 + 30 2S 0.00000 0.00000 0.00041 0.00027 0.00011 + 31 3PX 0.00000 0.00000 0.00005 0.00009 0.00000 + 32 3PY 0.00000 0.00000 -0.00008 -0.00017 0.00000 + 33 3PZ -0.00028 0.00008 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.00046 0.00191 -0.00242 + 35 2S 0.00000 0.00000 -0.00032 0.00040 0.00020 + 36 3PX 0.00000 0.00000 -0.00004 0.00008 -0.00148 + 37 3PY 0.00000 0.00000 0.00007 0.00021 -0.00009 + 38 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000 + 40 2S 0.00034 0.00042 0.00000 0.00012 -0.00006 + 41 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000 + 42 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 43 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000 + 44 6 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000 + 45 2S 0.00034 0.00042 0.00000 0.00012 -0.00006 + 46 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000 + 47 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 48 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000 + 16 17 18 19 20 + 16 2S 0.43589 + 17 3S 0.37386 0.55647 + 18 4PX 0.00000 0.00000 0.57535 + 19 4PY 0.00000 0.00000 0.00000 0.51890 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80910 + 21 5PX 0.00000 0.00000 0.16895 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.16780 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31429 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00027 -0.00335 -0.00040 -0.00017 0.00000 + 30 2S -0.00167 -0.00832 -0.00186 -0.00035 0.00000 + 31 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 32 3PY 0.00001 -0.00005 -0.00003 0.00008 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.03003 0.00066 0.10750 0.01019 0.00000 + 35 2S -0.00231 -0.01762 0.00847 0.00163 0.00000 + 36 3PX 0.01220 0.00745 0.01282 0.00366 0.00000 + 37 3PY 0.00072 -0.00039 0.00488 0.00197 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00767 + 39 5 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032 + 40 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199 + 41 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 42 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001 + 43 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 + 44 6 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032 + 45 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199 + 46 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 47 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001 + 48 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 + 21 22 23 24 25 + 21 5PX 0.20844 + 22 5PY 0.00000 0.22343 + 23 5PZ 0.00000 0.00000 0.48853 + 24 6D 0 0.00000 0.00000 0.00000 0.00051 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00467 0.00093 0.00000 0.00003 0.00000 + 30 2S -0.00645 0.00167 0.00000 0.00003 0.00000 + 31 3PX -0.00001 0.00005 0.00000 0.00000 0.00000 + 32 3PY -0.00034 0.00070 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 + 34 4 H 1S 0.12181 0.00592 0.00000 0.00081 0.00000 + 35 2S 0.01661 0.00258 0.00000 0.00001 0.00000 + 36 3PX 0.00129 0.00148 0.00000 0.00005 0.00000 + 37 3PY 0.00255 0.00406 0.00000 0.00002 0.00000 + 38 3PZ 0.00000 0.00000 0.01199 0.00000 0.00026 + 39 5 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000 + 40 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001 + 41 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000 + 42 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000 + 43 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000 + 44 6 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000 + 45 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001 + 46 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000 + 47 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000 + 48 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00040 + 27 6D+2 0.00000 0.00141 + 28 6D-2 0.00000 0.00000 0.00065 + 29 3 H 1S 0.00000 -0.00001 0.00010 0.38613 + 30 2S 0.00000 -0.00003 0.00006 0.09074 0.05047 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00288 0.00012 0.00007 0.00206 + 35 2S 0.00000 0.00008 0.00002 0.00178 0.00359 + 36 3PX 0.00000 0.00013 0.00006 0.00000 0.00009 + 37 3PY 0.00000 0.00008 0.00014 0.00000 0.00003 + 38 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804 + 40 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150 + 41 3PX 0.00000 0.00000 0.00000 0.00070 0.00038 + 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 43 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 + 44 6 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804 + 45 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150 + 46 3PX 0.00000 0.00000 0.00000 0.00070 0.00038 + 47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 + 31 32 33 34 35 + 31 3PX 0.00228 + 32 3PY 0.00000 0.00030 + 33 3PZ 0.00000 0.00000 0.00041 + 34 4 H 1S 0.00000 0.00000 0.00000 0.38494 + 35 2S 0.00005 0.00001 0.00000 0.05454 0.02172 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065 + 40 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192 + 41 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001 + 42 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 43 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001 + 44 6 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065 + 45 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192 + 46 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001 + 47 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 48 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001 + 36 37 38 39 40 + 36 3PX 0.00645 + 37 3PY 0.00000 0.00200 + 38 3PZ 0.00000 0.00000 0.00194 + 39 5 H 1S 0.00000 -0.00002 -0.00002 0.38995 + 40 2S -0.00001 -0.00018 -0.00013 0.10601 0.07220 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 -0.00002 -0.00002 -0.00304 -0.01182 + 45 2S -0.00001 -0.00018 -0.00013 -0.01182 -0.01469 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00061 0.00014 + 41 42 43 44 45 + 41 3PX 0.00075 + 42 3PY 0.00000 0.00046 + 43 3PZ 0.00000 0.00000 0.00177 + 44 6 H 1S 0.00000 0.00000 0.00061 0.38995 + 45 2S 0.00000 0.00000 0.00014 0.10601 0.07220 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00075 + 47 3PY 0.00000 0.00046 + 48 3PZ 0.00000 0.00000 0.00177 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99846 0.99923 0.99923 0.00000 + 2 2S 0.65719 0.32859 0.32859 0.00000 + 3 3S 0.37255 0.18628 0.18628 0.00000 + 4 4PX 0.70796 0.35398 0.35398 0.00000 + 5 4PY 0.55452 0.27726 0.27726 0.00000 + 6 4PZ 0.69296 0.34648 0.34648 0.00000 + 7 5PX 0.32752 0.16376 0.16376 0.00000 + 8 5PY 0.13771 0.06886 0.06886 0.00000 + 9 5PZ 0.29144 0.14572 0.14572 0.00000 + 10 6D 0 0.01577 0.00788 0.00788 0.00000 + 11 6D+1 0.00909 0.00455 0.00455 0.00000 + 12 6D-1 0.02998 0.01499 0.01499 0.00000 + 13 6D+2 0.03176 0.01588 0.01588 0.00000 + 14 6D-2 0.02179 0.01089 0.01089 0.00000 + 15 2 O 1S 1.99879 0.99940 0.99940 0.00000 + 16 2S 0.83221 0.41610 0.41610 0.00000 + 17 3S 0.89690 0.44845 0.44845 0.00000 + 18 4PX 0.88145 0.44073 0.44073 0.00000 + 19 4PY 0.80845 0.40422 0.40422 0.00000 + 20 4PZ 1.13510 0.56755 0.56755 0.00000 + 21 5PX 0.50559 0.25279 0.25279 0.00000 + 22 5PY 0.52018 0.26009 0.26009 0.00000 + 23 5PZ 0.79097 0.39549 0.39549 0.00000 + 24 6D 0 0.00250 0.00125 0.00125 0.00000 + 25 6D+1 0.00061 0.00030 0.00030 0.00000 + 26 6D-1 0.00154 0.00077 0.00077 0.00000 + 27 6D+2 0.00800 0.00400 0.00400 0.00000 + 28 6D-2 0.00241 0.00121 0.00121 0.00000 + 29 3 H 1S 0.76111 0.38055 0.38055 0.00000 + 30 2S 0.16881 0.08440 0.08440 0.00000 + 31 3PX 0.02030 0.01015 0.01015 0.00000 + 32 3PY 0.00350 0.00175 0.00175 0.00000 + 33 3PZ 0.00573 0.00286 0.00286 0.00000 + 34 4 H 1S 0.69221 0.34610 0.34610 0.00000 + 35 2S 0.06449 0.03224 0.03224 0.00000 + 36 3PX 0.04283 0.02141 0.02141 0.00000 + 37 3PY 0.01752 0.00876 0.00876 0.00000 + 38 3PZ 0.02163 0.01082 0.01082 0.00000 + 39 5 H 1S 0.76575 0.38288 0.38288 0.00000 + 40 2S 0.18877 0.09439 0.09439 0.00000 + 41 3PX 0.00833 0.00417 0.00417 0.00000 + 42 3PY 0.00532 0.00266 0.00266 0.00000 + 43 3PZ 0.01605 0.00803 0.00803 0.00000 + 44 6 H 1S 0.76575 0.38288 0.38288 0.00000 + 45 2S 0.18877 0.09439 0.09439 0.00000 + 46 3PX 0.00833 0.00417 0.00417 0.00000 + 47 3PY 0.00532 0.00266 0.00266 0.00000 + 48 3PZ 0.01605 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652 + 2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958 + 3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451 + 4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468 + 5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702 + 6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.151292 0.000000 + 2 O -0.384705 0.000000 + 3 H 0.040554 0.000000 + 4 H 0.161316 0.000000 + 5 H 0.015771 0.000000 + 6 H 0.015771 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.223389 0.000000 + 2 O -0.223389 0.000000 + Electronic spatial extent (au): = 83.8698 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5305 YY= -13.0789 ZZ= -13.5276 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.1818 YY= -0.3665 ZZ= -0.8153 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891 + XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967 + XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647 + N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02 + Symmetry A' KE= 1.083673374090D+02 + Symmetry A" KE= 6.557800025167D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.550918 29.200392 + 2 O -11.276075 16.029751 + 3 O -1.351729 2.553103 + 4 O -0.919679 1.499531 + 5 O -0.683857 1.591826 + 6 O -0.612631 1.284463 + 7 O -0.586113 1.631982 + 8 O -0.495703 1.677083 + 9 O -0.442318 1.994437 + 10 V 0.184345 0.661494 + 11 V 0.223456 0.799064 + 12 V 0.266799 0.632320 + 13 V 0.267424 0.650586 + 14 V 0.365296 1.273612 + 15 V 0.627481 1.239129 + 16 V 0.643599 1.267797 + 17 V 0.728946 2.539585 + 18 V 0.803682 2.063072 + 19 V 0.858214 2.096077 + 20 V 0.896215 2.280432 + 21 V 0.898803 2.283660 + 22 V 1.114950 2.360692 + 23 V 1.149355 2.375083 + 24 V 1.167592 2.007929 + 25 V 1.275191 2.984651 + 26 V 1.329142 2.879216 + 27 V 1.451430 2.311788 + 28 V 1.593583 2.125727 + 29 V 1.658770 2.284695 + 30 V 1.676106 2.038959 + 31 V 1.863754 2.298460 + 32 V 1.903894 2.742633 + 33 V 1.934163 2.892413 + 34 V 1.943949 2.639876 + 35 V 2.010493 2.882292 + 36 V 2.132689 2.954453 + 37 V 2.289357 3.167519 + 38 V 2.359919 2.872378 + 39 V 2.397498 3.649208 + 40 V 2.509366 4.190303 + 41 V 2.739157 4.347006 + 42 V 2.746216 4.235878 + 43 V 2.770593 4.407246 + 44 V 3.305180 4.447509 + 45 V 3.398434 4.583406 + 46 V 3.437916 4.777743 + 47 V 3.600965 5.020995 + 48 V 4.088321 5.678321 + Total kinetic energy from orbitals= 1.149251374342D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:57:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1 + ,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1 + .,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1 + 0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF + =-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2 + -0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204 + 61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + The most important thing in communication is to hear what isn't being said. + -- Peter F. Drucker + Job cpu time: 0 days 0 hours 0 minutes 21.4 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:57:39 2019. diff --git a/Ref/Molecules/g09/H3CSH.out b/Ref/Molecules/g09/H3CSH.out new file mode 100644 index 0000000..c5d0ead --- /dev/null +++ b/Ref/Molecules/g09/H3CSH.out @@ -0,0 +1,2480 @@ + Entering Gaussian System, Link 0=g09 + Input=H3CSH.inp + Output=H3CSH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39912.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39913. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:57:40 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + There are 38 symmetry adapted cartesian basis functions of A' symmetry. + There are 16 symmetry adapted cartesian basis functions of A" symmetry. + There are 36 symmetry adapted basis functions of A' symmetry. + There are 16 symmetry adapted basis functions of A" symmetry. + 52 basis functions, 132 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16 + NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16 + Leave Link 302 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.479890162877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1877412. + IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585 + LenX= 32546585 LenY= 32543228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.628312923654 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.200D+00 0.800D+00 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F + DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03 + ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 + Coeff-Com: -0.241D-01 0.124D+00 0.900D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.120D+00 0.904D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F + DIIS: error= 6.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04 + ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 + Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff-Com: 0.108D+01 + Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff: 0.108D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff-Com: -0.178D+00 0.124D+01 + Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff: -0.178D+00 0.124D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff-Com: -0.156D-01-0.275D+00 0.127D+01 + Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff: -0.156D-01-0.275D+00 0.127D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.66D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08 + ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07 + + SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:57:41 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Range of M.O.s used for correlation: 7 52 + NBasis= 52 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.7145214981D-15 + Leave Link 801 at Mon Mar 25 23:57:42 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 417634 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3225500 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 417634 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3048023 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + alpha-beta T2 = 0.8443774832D-01 E2= -0.2224565155D+00 + beta-beta T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + ANorm= 0.1053510067D+01 + E2 = -0.2860201936D+00 EUMP2 = -0.43801155462312D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43801155462D+03 + Leave Link 804 at Mon Mar 25 23:57:42 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1801064. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.36916326D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9808426D-02 conv= 1.00D-05. + RLE energy= -0.2802724595 + E3= -0.31050719D-01 EROMP3= -0.43804260534D+03 + E4(SDQ)= -0.36977518D-02 ROMP4(SDQ)= -0.43804630309D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28015459 E(Corr)= -438.00568902 + NORM(A)= 0.10512090D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4704080D-01 conv= 1.00D-05. + RLE energy= -0.2859971183 + DE(Corr)= -0.31066281 E(CORR)= -438.03619724 Delta=-3.05D-02 + NORM(A)= 0.10532854D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8555279D-01 conv= 1.00D-05. + RLE energy= -0.3060553735 + DE(Corr)= -0.31208948 E(CORR)= -438.03762391 Delta=-1.43D-03 + NORM(A)= 0.10619098D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7369407D-01 conv= 1.00D-05. + RLE energy= -0.3208262754 + DE(Corr)= -0.31710189 E(CORR)= -438.04263632 Delta=-5.01D-03 + NORM(A)= 0.10696815D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8041968D-03 conv= 1.00D-05. + RLE energy= -0.3212050962 + DE(Corr)= -0.32108717 E(CORR)= -438.04662160 Delta=-3.99D-03 + NORM(A)= 0.10699495D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1648076D-03 conv= 1.00D-05. + RLE energy= -0.3211899946 + DE(Corr)= -0.32118988 E(CORR)= -438.04672431 Delta=-1.03D-04 + NORM(A)= 0.10699532D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6471746D-04 conv= 1.00D-05. + RLE energy= -0.3211906720 + DE(Corr)= -0.32118996 E(CORR)= -438.04672439 Delta=-8.26D-08 + NORM(A)= 0.10699551D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6415871D-04 conv= 1.00D-05. + RLE energy= -0.3211905325 + DE(Corr)= -0.32119089 E(CORR)= -438.04672532 Delta=-9.30D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3016071D-05 conv= 1.00D-05. + RLE energy= -0.3211901760 + DE(Corr)= -0.32119024 E(CORR)= -438.04672467 Delta= 6.50D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0498506D-05 conv= 1.00D-05. + RLE energy= -0.3211903353 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta=-9.00D-08 + NORM(A)= 0.10699549D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9287768D-06 conv= 1.00D-05. + RLE energy= -0.3211903455 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta= 8.92D-10 + NORM(A)= 0.10699550D+01 + CI/CC converged in 11 iterations to DelEn= 8.92D-10 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 + Largest amplitude= 3.81D-02 + Time for triples= 14.39 seconds. + T4(CCSD)= -0.83989251D-02 + T5(CCSD)= 0.17251635D-03 + CCSD(T)= -0.43805495117D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:58:23 2019, MaxMem= 33554432 cpu: 19.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386 + Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064 + Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996 + Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250 + Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668 + Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133 + Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798 + Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124 + Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + 1 1 C 1S 0.00000 0.99735 -0.00009 0.00007 -0.00011 + 2 2S -0.00002 0.01830 -0.00021 -0.00024 0.00014 + 3 3S 0.00017 -0.00882 0.00253 0.00082 -0.00013 + 4 4PX 0.00000 -0.00007 0.00002 0.00003 0.00005 + 5 4PY 0.00001 -0.00013 0.00011 0.00005 -0.00018 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00006 0.00008 -0.00010 -0.00026 + 8 5PY -0.00012 0.00070 -0.00215 -0.00033 -0.00008 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00002 0.00022 0.00033 -0.00003 -0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00002 0.00038 0.00044 -0.00007 -0.00007 + 14 6D-2 -0.00001 0.00003 -0.00009 0.00001 0.00008 + 15 2 S 1S 1.00126 -0.00001 -0.27496 0.00022 0.00208 + 16 2S -0.00443 -0.00007 1.03572 -0.00072 -0.00766 + 17 3S 0.00083 -0.00017 0.03593 0.00038 0.00143 + 18 4S -0.00068 0.00180 -0.01566 -0.00084 -0.00087 + 19 5PX 0.00005 -0.00001 0.00509 0.72721 0.68088 + 20 5PY 0.00004 -0.00004 0.00451 -0.68065 0.72739 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00003 0.00002 0.00172 0.00868 0.00736 + 23 6PY 0.00000 0.00031 0.00112 -0.00823 0.00805 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00006 0.00005 -0.00196 -0.00078 -0.00052 + 26 7PY -0.00014 0.00100 -0.00272 0.00029 -0.00047 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 -0.00002 -0.00015 0.00003 -0.00025 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00004 0.00005 0.00055 0.00075 -0.00009 + 32 8D-2 -0.00001 -0.00001 -0.00019 -0.00002 0.00042 + 33 3 H 1S -0.00003 -0.00018 -0.00041 0.00021 0.00035 + 34 2S 0.00011 0.00010 0.00269 0.00028 0.00028 + 35 3PX 0.00006 0.00003 0.00097 -0.00004 -0.00021 + 36 3PY 0.00000 0.00007 0.00002 -0.00002 -0.00005 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00002 0.00008 -0.00030 -0.00009 0.00000 + 39 2S 0.00002 0.00127 0.00049 -0.00028 -0.00012 + 40 3PX 0.00000 -0.00038 0.00002 -0.00001 0.00003 + 41 3PY 0.00000 0.00010 -0.00003 0.00008 0.00001 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 44 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 45 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 46 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 47 3PZ 0.00000 0.00030 -0.00006 0.00000 -0.00002 + 48 6 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 49 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 50 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 51 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 52 3PZ 0.00000 -0.00030 0.00006 0.00000 0.00002 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + 1 1 C 1S 0.00000 -0.14206 0.12069 -0.00627 0.00000 + 2 2S 0.00000 0.28204 -0.24630 0.01256 0.00000 + 3 3S 0.00000 0.18946 -0.18847 -0.00080 0.00000 + 4 4PX 0.00000 -0.00137 0.01331 0.35613 0.00000 + 5 4PY 0.00000 -0.05648 -0.11907 0.10713 0.00000 + 6 4PZ 0.00003 0.00000 0.00000 0.00000 0.42259 + 7 5PX 0.00000 0.00487 0.00536 0.17389 0.00000 + 8 5PY 0.00000 -0.02171 -0.04021 0.05269 0.00000 + 9 5PZ -0.00023 0.00000 0.00000 0.00000 0.19427 + 10 6D 0 0.00000 -0.00919 -0.00596 0.02001 0.00000 + 11 6D+1 -0.00003 0.00000 0.00000 0.00000 0.01984 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00620 + 13 6D+2 0.00000 -0.01377 -0.01128 -0.00309 0.00000 + 14 6D-2 0.00000 -0.00082 -0.00218 -0.00103 0.00000 + 15 2 S 1S 0.00000 0.04961 0.05134 -0.01054 0.00000 + 16 2S 0.00000 -0.18718 -0.19029 0.03935 0.00000 + 17 3S 0.00000 0.30698 0.32988 -0.07138 0.00000 + 18 4S 0.00000 0.28753 0.33211 -0.09643 0.00000 + 19 5PX 0.00000 -0.01588 -0.03486 -0.10314 0.00000 + 20 5PY 0.00000 -0.04276 0.02886 0.02924 0.00000 + 21 5PZ 0.99691 0.00000 0.00000 0.00000 -0.05636 + 22 6PX 0.00000 0.02581 0.06663 0.22346 0.00000 + 23 6PY 0.00000 0.08812 -0.06173 -0.06459 0.00000 + 24 6PZ 0.00919 0.00000 0.00000 0.00000 0.12684 + 25 7PX 0.00000 0.00838 0.01871 0.13174 0.00000 + 26 7PY 0.00000 0.03351 -0.03587 -0.01996 0.00000 + 27 7PZ 0.00003 0.00000 0.00000 0.00000 0.08362 + 28 8D 0 0.00000 -0.01907 -0.00038 -0.00705 0.00000 + 29 8D+1 0.00024 0.00000 0.00000 0.00000 0.00471 + 30 8D-1 0.00028 0.00000 0.00000 0.00000 0.02668 + 31 8D+2 0.00000 -0.02335 0.02621 0.03582 0.00000 + 32 8D-2 0.00000 0.00040 -0.00282 0.01981 0.00000 + 33 3 H 1S 0.00000 0.10959 0.17755 0.17403 0.00000 + 34 2S 0.00000 0.00616 0.03372 0.06035 0.00000 + 35 3PX 0.00000 -0.01760 -0.02116 -0.01165 0.00000 + 36 3PY 0.00000 0.00214 0.00217 0.00045 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00328 + 38 4 H 1S 0.00000 0.12676 -0.16092 -0.26094 0.00000 + 39 2S 0.00000 0.01206 -0.02393 -0.07600 0.00000 + 40 3PX 0.00000 0.01764 -0.01934 -0.01406 0.00000 + 41 3PY 0.00000 -0.00616 0.00270 0.00971 0.00000 + 42 3PZ 0.00002 0.00000 0.00000 0.00000 0.01291 + 43 5 H 1S 0.00007 0.12218 -0.15512 0.17642 0.30209 + 44 2S 0.00007 0.00900 -0.02398 0.05503 0.10413 + 45 3PX -0.00001 -0.00827 0.00887 0.00247 -0.01292 + 46 3PY -0.00001 -0.00740 0.00419 -0.00268 -0.00966 + 47 3PZ 0.00000 -0.01479 0.01619 -0.01464 -0.01241 + 48 6 H 1S -0.00007 0.12218 -0.15512 0.17642 -0.30209 + 49 2S -0.00007 0.00900 -0.02398 0.05503 -0.10413 + 50 3PX 0.00001 -0.00827 0.00887 0.00247 0.01292 + 51 3PY 0.00001 -0.00740 0.00419 -0.00268 0.00966 + 52 3PZ 0.00000 0.01479 -0.01619 0.01464 -0.01241 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.52369 -0.45423 -0.35386 0.15719 0.19638 + 1 1 C 1S 0.00501 -0.01417 0.00000 -0.09241 -0.09613 + 2 2S -0.01158 0.02942 0.00000 0.08624 0.08145 + 3 3S -0.05724 0.07677 0.00000 1.50359 1.56043 + 4 4PX -0.23087 -0.09718 0.00000 -0.00198 -0.00269 + 5 4PY 0.25962 -0.25093 0.00000 -0.02048 -0.12117 + 6 4PZ 0.00000 0.00000 -0.11009 0.00000 0.00000 + 7 5PX -0.11521 -0.04060 0.00000 -0.06645 0.00024 + 8 5PY 0.14570 -0.13962 0.00000 0.10583 -0.39179 + 9 5PZ 0.00000 0.00000 -0.06091 0.00000 0.00000 + 10 6D 0 0.00031 -0.01719 0.00000 0.00366 0.00002 + 11 6D+1 0.00000 0.00000 -0.00914 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.02822 0.00000 0.00000 + 13 6D+2 0.02822 -0.01213 0.00000 0.00512 0.00999 + 14 6D-2 -0.01099 -0.01276 0.00000 -0.00943 0.00863 + 15 2 S 1S -0.00661 -0.02394 0.00000 0.00963 -0.02233 + 16 2S 0.02566 0.09829 0.00000 -0.05874 0.15497 + 17 3S -0.04385 -0.14973 0.00000 0.03243 -0.04655 + 18 4S -0.06814 -0.33941 0.00000 0.52842 -1.29659 + 19 5PX -0.10573 -0.13416 0.00000 -0.08643 0.07809 + 20 5PY 0.11648 -0.15068 0.00000 0.06024 0.05625 + 21 5PZ 0.00000 0.00000 -0.24248 0.00000 0.00000 + 22 6PX 0.23257 0.29978 0.00000 0.17773 -0.16850 + 23 6PY -0.26197 0.34128 0.00000 -0.12591 -0.11611 + 24 6PZ 0.00000 0.00000 0.56025 0.00000 0.00000 + 25 7PX 0.13531 0.23977 0.00000 0.70963 -0.71331 + 26 7PY -0.13910 0.25402 0.00000 -0.39336 -0.57455 + 27 7PZ 0.00000 0.00000 0.56677 0.00000 0.00000 + 28 8D 0 -0.00203 -0.04301 0.00000 -0.01062 -0.03689 + 29 8D+1 0.00000 0.00000 0.01285 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00367 0.00000 0.00000 + 31 8D+2 0.07540 -0.01248 0.00000 -0.06288 -0.02892 + 32 8D-2 -0.02588 -0.00016 0.00000 0.00717 -0.02000 + 33 3 H 1S 0.27394 0.18263 0.00000 -0.11868 0.07366 + 34 2S 0.13874 0.07902 0.00000 -1.06079 1.25549 + 35 3PX -0.01885 -0.01150 0.00000 0.00317 -0.00991 + 36 3PY -0.00198 0.01072 0.00000 -0.01114 -0.00536 + 37 3PZ 0.00000 0.00000 0.02014 0.00000 0.00000 + 38 4 H 1S 0.27151 0.05017 0.00000 0.00733 -0.01311 + 39 2S 0.12358 0.02258 0.00000 -0.57408 -0.57885 + 40 3PX 0.01654 -0.00017 0.00000 -0.00807 -0.00957 + 41 3PY -0.00070 -0.00815 0.00000 0.00464 -0.00664 + 42 3PZ 0.00000 0.00000 -0.00355 0.00000 0.00000 + 43 5 H 1S -0.01751 -0.11330 -0.11529 -0.02109 -0.00147 + 44 2S -0.00893 -0.07275 -0.07499 -0.62722 -0.45218 + 45 3PX -0.00684 0.00096 0.00270 0.00379 0.00609 + 46 3PY 0.00739 -0.00272 0.00180 -0.00061 -0.00155 + 47 3PZ 0.00064 0.00880 0.00176 0.00895 0.00443 + 48 6 H 1S -0.01751 -0.11330 0.11529 -0.02109 -0.00147 + 49 2S -0.00893 -0.07275 0.07499 -0.62722 -0.45218 + 50 3PX -0.00684 0.00096 -0.00270 0.00379 0.00609 + 51 3PY 0.00739 -0.00272 -0.00180 -0.00061 -0.00155 + 52 3PZ -0.00064 -0.00880 0.00176 -0.00895 -0.00443 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.24414 0.25035 0.25064 0.50753 0.57139 + 1 1 C 1S 0.01247 -0.00951 0.00000 0.00887 -0.00100 + 2 2S 0.02800 -0.01130 0.00000 -0.04430 -0.06322 + 3 3S -0.59923 0.32936 0.00000 0.10794 -0.05333 + 4 4PX 0.13642 0.25895 0.00000 -0.10117 -0.23584 + 5 4PY -0.30079 0.15940 0.00000 0.04114 0.25057 + 6 4PZ 0.00000 0.00000 -0.29742 0.00000 0.00000 + 7 5PX 0.62101 1.28662 0.00000 0.37072 0.74919 + 8 5PY -1.06348 0.57597 0.00000 0.49764 -0.70689 + 9 5PZ 0.00000 0.00000 -1.44073 0.00000 0.00000 + 10 6D 0 0.00366 0.01296 0.00000 -0.06955 -0.02403 + 11 6D+1 0.00000 0.00000 -0.01333 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00797 0.00000 0.00000 + 13 6D+2 -0.00129 -0.00713 0.00000 -0.00796 0.11623 + 14 6D-2 -0.01078 0.00901 0.00000 -0.07755 -0.06627 + 15 2 S 1S -0.01323 0.00499 0.00000 0.01395 -0.00533 + 16 2S 0.07026 -0.02612 0.00000 -0.02447 -0.00503 + 17 3S -0.06308 0.02472 0.00000 0.14799 -0.08351 + 18 4S -0.57776 0.24403 0.00000 -0.06024 -0.12412 + 19 5PX -0.04770 0.02035 0.00000 0.02356 -0.03426 + 20 5PY 0.09141 -0.03691 0.00000 -0.05362 0.08857 + 21 5PZ 0.00000 0.00000 0.00301 0.00000 0.00000 + 22 6PX 0.11048 -0.02622 0.00000 -0.14685 0.17602 + 23 6PY -0.18288 0.07017 0.00000 0.19951 -0.37750 + 24 6PZ 0.00000 0.00000 -0.02280 0.00000 0.00000 + 25 7PX 0.22481 -0.32999 0.00000 0.13820 -0.42600 + 26 7PY -0.95133 0.44672 0.00000 0.08400 0.15834 + 27 7PZ 0.00000 0.00000 0.18340 0.00000 0.00000 + 28 8D 0 -0.01111 -0.02364 0.00000 0.19698 0.01714 + 29 8D+1 0.00000 0.00000 0.03192 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.04236 0.00000 0.00000 + 31 8D+2 -0.08513 0.06089 0.00000 -0.23825 0.24523 + 32 8D-2 0.02592 0.03615 0.00000 0.19533 0.23840 + 33 3 H 1S -0.13123 0.09038 0.00000 -0.71828 0.21002 + 34 2S -0.32407 0.18028 0.00000 0.88153 -0.31543 + 35 3PX -0.00394 0.00485 0.00000 -0.03187 -0.00189 + 36 3PY 0.00020 0.01315 0.00000 0.04812 0.08982 + 37 3PZ 0.00000 0.00000 0.00930 0.00000 0.00000 + 38 4 H 1S 0.07470 0.04206 0.00000 0.30152 0.64333 + 39 2S 1.56483 1.56083 0.00000 -0.16363 -0.24579 + 40 3PX 0.01696 0.01908 0.00000 -0.01403 -0.01893 + 41 3PY -0.00722 -0.00737 0.00000 0.04396 -0.00242 + 42 3PZ 0.00000 0.00000 0.00219 0.00000 0.00000 + 43 5 H 1S -0.01278 -0.03355 0.05013 -0.28001 -0.08080 + 44 2S 0.23226 -1.28169 1.83196 -0.07092 0.13962 + 45 3PX -0.00157 0.00520 -0.01062 0.00411 0.00767 + 46 3PY -0.00844 0.01062 -0.01033 -0.00658 -0.00515 + 47 3PZ -0.00201 0.01369 -0.01832 -0.02155 -0.00769 + 48 6 H 1S -0.01278 -0.03355 -0.05013 -0.28001 -0.08080 + 49 2S 0.23226 -1.28169 -1.83196 -0.07092 0.13962 + 50 3PX -0.00157 0.00520 0.01062 0.00411 0.00767 + 51 3PY -0.00844 0.01062 0.01033 -0.00658 -0.00515 + 52 3PZ 0.00201 -0.01369 -0.01832 0.02155 0.00769 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.58444 0.61704 0.68996 0.71777 0.78823 + 1 1 C 1S 0.00000 -0.01297 0.00172 0.00000 0.00000 + 2 2S 0.00000 0.12944 0.17349 0.00000 0.00000 + 3 3S 0.00000 0.06288 -0.64504 0.00000 0.00000 + 4 4PX 0.00000 -0.16050 0.04744 0.00000 0.00000 + 5 4PY 0.00000 -0.47439 -0.29872 0.00000 0.00000 + 6 4PZ -0.24784 0.00000 0.00000 0.08486 0.22152 + 7 5PX 0.00000 0.59258 0.00886 0.00000 0.00000 + 8 5PY 0.00000 0.89127 0.63963 0.00000 0.00000 + 9 5PZ 0.99024 0.00000 0.00000 -0.16763 -0.37821 + 10 6D 0 0.00000 -0.09055 0.01894 0.00000 0.00000 + 11 6D+1 -0.11877 0.00000 0.00000 -0.03728 0.01406 + 12 6D-1 -0.11635 0.00000 0.00000 0.06434 -0.09652 + 13 6D+2 0.00000 -0.03581 0.10491 0.00000 0.00000 + 14 6D-2 0.00000 -0.01347 0.04405 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00393 0.03252 0.00000 0.00000 + 16 2S 0.00000 0.04491 0.01353 0.00000 0.00000 + 17 3S 0.00000 0.13135 0.47409 0.00000 0.00000 + 18 4S 0.00000 0.17853 0.06728 0.00000 0.00000 + 19 5PX 0.00000 0.00455 0.16982 0.00000 0.00000 + 20 5PY 0.00000 -0.03611 0.21664 0.00000 0.00000 + 21 5PZ 0.04265 0.00000 0.00000 0.29772 0.03680 + 22 6PX 0.00000 0.05107 -0.66727 0.00000 0.00000 + 23 6PY 0.00000 0.22675 -0.83422 0.00000 0.00000 + 24 6PZ -0.12199 0.00000 0.00000 -1.20070 -0.12585 + 25 7PX 0.00000 -0.42772 0.65076 0.00000 0.00000 + 26 7PY 0.00000 -0.13229 1.19847 0.00000 0.00000 + 27 7PZ -0.22998 0.00000 0.00000 1.21052 0.07688 + 28 8D 0 0.00000 -0.43568 -0.12186 0.00000 0.00000 + 29 8D+1 -0.06939 0.00000 0.00000 -0.05659 0.86123 + 30 8D-1 0.32916 0.00000 0.00000 -0.20398 0.15918 + 31 8D+2 0.00000 -0.07361 -0.09646 0.00000 0.00000 + 32 8D-2 0.00000 0.09184 -0.14199 0.00000 0.00000 + 33 3 H 1S 0.00000 0.43377 0.00398 0.00000 0.00000 + 34 2S 0.00000 -0.25577 -0.02524 0.00000 0.00000 + 35 3PX 0.00000 0.01217 0.03560 0.00000 0.00000 + 36 3PY 0.00000 0.02484 -0.07201 0.00000 0.00000 + 37 3PZ -0.02235 0.00000 0.00000 -0.02589 0.19381 + 38 4 H 1S 0.00000 0.10046 0.12150 0.00000 0.00000 + 39 2S 0.00000 -0.03384 -0.01496 0.00000 0.00000 + 40 3PX 0.00000 0.00562 -0.03301 0.00000 0.00000 + 41 3PY 0.00000 -0.02347 -0.01489 0.00000 0.00000 + 42 3PZ 0.03628 0.00000 0.00000 0.02593 0.00369 + 43 5 H 1S -0.61964 -0.34798 -0.00072 -0.03563 -0.08656 + 44 2S 0.19534 0.04321 -0.10719 -0.06898 0.26081 + 45 3PX -0.02683 0.01037 0.02827 -0.01146 -0.02283 + 46 3PY -0.02158 0.01496 -0.03974 -0.03567 -0.05462 + 47 3PZ -0.01222 -0.00778 0.01232 0.00206 -0.03883 + 48 6 H 1S 0.61964 -0.34798 -0.00072 0.03563 0.08656 + 49 2S -0.19534 0.04321 -0.10719 0.06898 -0.26081 + 50 3PX 0.02683 0.01037 0.02827 0.01146 0.02283 + 51 3PY 0.02158 0.01496 -0.03974 0.03567 0.05462 + 52 3PZ -0.01222 0.00778 -0.01232 0.00206 -0.03883 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.79279 0.83342 0.85250 0.87135 0.88506 + 1 1 C 1S -0.03758 -0.02006 -0.01368 0.00000 -0.02256 + 2 2S 0.34284 0.06681 0.07418 0.00000 0.11360 + 3 3S -0.70750 -0.08395 -0.15245 0.00000 -0.26847 + 4 4PX -0.02677 0.46247 0.35139 0.00000 -0.62610 + 5 4PY -0.29841 -0.09581 0.01414 0.00000 0.01068 + 6 4PZ 0.00000 0.00000 0.00000 -0.82660 0.00000 + 7 5PX -0.03075 -1.29363 -0.21955 0.00000 1.46278 + 8 5PY 1.25252 0.24066 0.17680 0.00000 0.15973 + 9 5PZ 0.00000 0.00000 0.00000 2.02668 0.00000 + 10 6D 0 0.08825 -0.03608 -0.22593 0.00000 0.13588 + 11 6D+1 0.00000 0.00000 0.00000 0.18820 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.27280 0.00000 + 13 6D+2 0.01992 0.05939 0.13754 0.00000 -0.09324 + 14 6D-2 -0.04240 -0.20883 0.05779 0.00000 0.18264 + 15 2 S 1S -0.03748 -0.05352 -0.03454 0.00000 -0.05528 + 16 2S -0.11715 -0.15432 -0.09913 0.00000 -0.16810 + 17 3S -0.69801 -0.97370 -0.63119 0.00000 -1.02223 + 18 4S 1.28463 1.64875 0.98245 0.00000 1.73627 + 19 5PX -0.16795 0.13762 -0.02021 0.00000 0.12841 + 20 5PY 0.17900 -0.00419 -0.01776 0.00000 -0.01447 + 21 5PZ 0.00000 0.00000 0.00000 0.01396 0.00000 + 22 6PX 0.66741 -0.53645 0.08797 0.00000 -0.53736 + 23 6PY -0.69301 0.02902 0.06031 0.00000 0.06670 + 24 6PZ 0.00000 0.00000 0.00000 -0.05761 0.00000 + 25 7PX -0.85273 0.98471 0.00892 0.00000 0.83648 + 26 7PY 1.42657 0.02953 0.10048 0.00000 -0.05828 + 27 7PZ 0.00000 0.00000 0.00000 -0.19219 0.00000 + 28 8D 0 0.17220 0.03764 0.16471 0.00000 0.19344 + 29 8D+1 0.00000 0.00000 0.00000 0.26971 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 -0.22377 0.00000 + 31 8D+2 -0.20688 0.17474 0.04077 0.00000 0.09147 + 32 8D-2 0.12470 0.42934 -0.56404 0.00000 -0.20524 + 33 3 H 1S -0.17849 0.25588 0.04094 0.00000 0.18513 + 34 2S 0.67686 -0.94438 -0.34392 0.00000 -1.10622 + 35 3PX -0.07997 0.15617 0.00233 0.00000 0.12971 + 36 3PY -0.00134 0.03043 -0.12567 0.00000 0.00766 + 37 3PZ 0.00000 0.00000 0.00000 0.07150 0.00000 + 38 4 H 1S -0.38512 -0.09342 0.35609 0.00000 -0.24377 + 39 2S -0.10288 -0.91302 -0.68345 0.00000 1.43799 + 40 3PX 0.06007 -0.09996 -0.12175 0.00000 0.23244 + 41 3PY -0.06460 0.10809 -0.01786 0.00000 -0.06270 + 42 3PZ 0.00000 0.00000 0.00000 -0.01472 0.00000 + 43 5 H 1S -0.20598 -0.12744 -0.33212 0.11232 -0.12564 + 44 2S -0.15839 0.47048 0.37298 -1.48900 -0.52844 + 45 3PX -0.03764 -0.06041 0.06582 0.09779 0.00870 + 46 3PY -0.03318 -0.07442 -0.01678 0.11056 0.01527 + 47 3PZ -0.01913 -0.04554 -0.14536 0.17498 0.04831 + 48 6 H 1S -0.20598 -0.12744 -0.33212 -0.11232 -0.12564 + 49 2S -0.15839 0.47048 0.37298 1.48900 -0.52844 + 50 3PX -0.03764 -0.06041 0.06582 -0.09779 0.00870 + 51 3PY -0.03318 -0.07442 -0.01678 -0.11056 0.01527 + 52 3PZ 0.01913 0.04554 0.14536 0.17498 -0.04831 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.89647 0.91455 1.17668 1.25269 1.30740 + 1 1 C 1S 0.00000 0.04997 -0.01646 -0.03057 0.00000 + 2 2S 0.00000 -0.68230 -1.21867 0.26874 0.00000 + 3 3S 0.00000 1.35322 2.20377 0.03707 0.00000 + 4 4PX 0.00000 -0.04473 -0.00577 -0.05947 0.00000 + 5 4PY 0.00000 -0.60832 0.33582 -0.37027 0.00000 + 6 4PZ -0.17627 0.00000 0.00000 0.00000 -0.06777 + 7 5PX 0.00000 0.19283 -0.15745 0.19510 0.00000 + 8 5PY 0.00000 1.30584 0.38582 0.16840 0.00000 + 9 5PZ -0.23966 0.00000 0.00000 0.00000 0.71136 + 10 6D 0 0.00000 0.11886 0.02263 0.09620 0.00000 + 11 6D+1 0.26201 0.00000 0.00000 0.00000 0.26914 + 12 6D-1 -0.13719 0.00000 0.00000 0.00000 -0.40278 + 13 6D+2 0.00000 0.15035 0.07750 0.01201 0.00000 + 14 6D-2 0.00000 0.03552 -0.03624 -0.22981 0.00000 + 15 2 S 1S 0.00000 -0.02776 -0.04576 0.00940 0.00000 + 16 2S 0.00000 -0.11231 -0.19346 0.02044 0.00000 + 17 3S 0.00000 -0.55661 -0.94571 0.16245 0.00000 + 18 4S 0.00000 1.25243 1.33975 -0.18278 0.00000 + 19 5PX 0.00000 -0.02408 0.00131 -0.00750 0.00000 + 20 5PY 0.00000 -0.02274 0.05814 -0.02829 0.00000 + 21 5PZ 0.06898 0.00000 0.00000 0.00000 -0.01960 + 22 6PX 0.00000 0.10455 -0.05954 -0.00504 0.00000 + 23 6PY 0.00000 0.09864 -0.32587 0.17592 0.00000 + 24 6PZ -0.29572 0.00000 0.00000 0.00000 0.12212 + 25 7PX 0.00000 -0.16623 0.48248 0.11301 0.00000 + 26 7PY 0.00000 0.44677 0.45062 -0.31164 0.00000 + 27 7PZ 0.40063 0.00000 0.00000 0.00000 -0.37381 + 28 8D 0 0.00000 0.21464 -0.66795 -0.08192 0.00000 + 29 8D+1 -0.09678 0.00000 0.00000 0.00000 0.00727 + 30 8D-1 0.71017 0.00000 0.00000 0.00000 -0.57020 + 31 8D+2 0.00000 -0.02210 -0.01691 0.82513 0.00000 + 32 8D-2 0.00000 0.00698 -0.16744 -0.24453 0.00000 + 33 3 H 1S 0.00000 0.00338 -0.55677 -0.69731 0.00000 + 34 2S 0.00000 0.07441 -0.16211 0.31202 0.00000 + 35 3PX 0.00000 0.01469 -0.01235 -0.15592 0.00000 + 36 3PY 0.00000 -0.02002 0.07024 -0.11844 0.00000 + 37 3PZ -0.05457 0.00000 0.00000 0.00000 -0.09039 + 38 4 H 1S 0.00000 0.40724 -0.28413 -0.07827 0.00000 + 39 2S 0.00000 -0.66513 -0.57125 0.18119 0.00000 + 40 3PX 0.00000 -0.17691 -0.06002 0.08926 0.00000 + 41 3PY 0.00000 -0.01291 0.03162 0.14887 0.00000 + 42 3PZ -0.17454 0.00000 0.00000 0.00000 -0.15681 + 43 5 H 1S 0.35696 0.37603 -0.19127 -0.06622 -0.18792 + 44 2S -0.27414 -0.91102 -0.52960 -0.04476 -0.21084 + 45 3PX 0.12284 0.10636 0.00086 -0.05960 0.14795 + 46 3PY -0.03473 0.03141 0.01368 -0.12470 -0.32782 + 47 3PZ 0.03451 0.17396 0.06426 0.05516 0.06381 + 48 6 H 1S -0.35696 0.37603 -0.19127 -0.06622 0.18792 + 49 2S 0.27414 -0.91102 -0.52960 -0.04476 0.21084 + 50 3PX -0.12284 0.10636 0.00086 -0.05960 -0.14795 + 51 3PY 0.03473 0.03141 0.01368 -0.12470 0.32782 + 52 3PZ 0.03451 -0.17396 -0.06426 -0.05516 0.06381 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.33786 1.42533 1.66133 1.71197 1.72052 + 1 1 C 1S -0.02122 -0.14231 0.00000 0.00000 -0.00542 + 2 2S 0.11449 -1.54666 0.00000 0.00000 0.15009 + 3 3S 0.10940 4.99036 0.00000 0.00000 0.04426 + 4 4PX 0.06724 0.02056 0.00000 0.00000 0.12250 + 5 4PY -0.18289 -0.02909 0.00000 0.00000 -0.14251 + 6 4PZ 0.00000 0.00000 -0.00640 -0.00683 0.00000 + 7 5PX -0.68702 -0.00411 0.00000 0.00000 0.18315 + 8 5PY 0.05371 -0.82396 0.00000 0.00000 -0.09270 + 9 5PZ 0.00000 0.00000 0.04901 0.04371 0.00000 + 10 6D 0 -0.16634 0.06445 0.00000 0.00000 0.14998 + 11 6D+1 0.00000 0.00000 0.01829 -0.05408 0.00000 + 12 6D-1 0.00000 0.00000 0.00628 -0.07646 0.00000 + 13 6D+2 0.13229 0.05291 0.00000 0.00000 -0.01658 + 14 6D-2 0.41673 0.04059 0.00000 0.00000 0.11897 + 15 2 S 1S -0.00303 0.05760 0.00000 0.00000 0.00928 + 16 2S -0.02909 0.35472 0.00000 0.00000 0.05505 + 17 3S -0.08822 1.35123 0.00000 0.00000 0.21616 + 18 4S 0.21535 -3.27224 0.00000 0.00000 -0.43316 + 19 5PX 0.01699 0.00180 0.00000 0.00000 -0.00423 + 20 5PY 0.00013 0.01234 0.00000 0.00000 0.01112 + 21 5PZ 0.00000 0.00000 0.00101 0.01863 0.00000 + 22 6PX -0.16869 0.03807 0.00000 0.00000 0.03370 + 23 6PY 0.04791 -0.01678 0.00000 0.00000 0.02627 + 24 6PZ 0.00000 0.00000 -0.00091 -0.02344 0.00000 + 25 7PX 0.74364 -0.43868 0.00000 0.00000 -0.21806 + 26 7PY -0.24821 -1.51205 0.00000 0.00000 -0.40052 + 27 7PZ 0.00000 0.00000 -0.02274 -0.26074 0.00000 + 28 8D 0 -0.09027 0.55264 0.00000 0.00000 0.08267 + 29 8D+1 0.00000 0.00000 -0.02496 -0.51738 0.00000 + 30 8D-1 0.00000 0.00000 -0.00538 0.01108 0.00000 + 31 8D+2 0.49015 0.25277 0.00000 0.00000 -0.05275 + 32 8D-2 0.32722 0.05834 0.00000 0.00000 -0.50401 + 33 3 H 1S -0.54998 0.49034 0.00000 0.00000 0.05661 + 34 2S -0.02052 0.18390 0.00000 0.00000 0.10324 + 35 3PX -0.05609 -0.01688 0.00000 0.00000 0.07956 + 36 3PY 0.19379 0.03108 0.00000 0.00000 0.98476 + 37 3PZ 0.00000 0.00000 0.05573 1.04983 0.00000 + 38 4 H 1S -0.28402 -0.65249 0.00000 0.00000 0.25859 + 39 2S -0.15406 -0.42328 0.00000 0.00000 -0.05122 + 40 3PX -0.08884 -0.01357 0.00000 0.00000 -0.02388 + 41 3PY -0.36661 -0.00952 0.00000 0.00000 0.20905 + 42 3PZ 0.00000 0.00000 0.58946 -0.04336 0.00000 + 43 5 H 1S 0.03294 -0.70162 -0.02418 0.05144 -0.11864 + 44 2S 0.10764 -0.35340 -0.01170 -0.02747 0.07612 + 45 3PX 0.04900 0.00505 0.52218 0.00763 -0.13707 + 46 3PY 0.14618 -0.01138 0.03853 -0.06572 -0.00676 + 47 3PZ -0.11686 0.01466 -0.30931 0.05059 0.03741 + 48 6 H 1S 0.03294 -0.70162 0.02418 -0.05144 -0.11864 + 49 2S 0.10764 -0.35340 0.01170 0.02747 0.07612 + 50 3PX 0.04900 0.00505 -0.52218 -0.00763 -0.13707 + 51 3PY 0.14618 -0.01138 -0.03853 0.06572 -0.00676 + 52 3PZ 0.11686 -0.01466 -0.30931 0.05059 -0.03741 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.87116 1.87774 1.90798 1.98686 2.00726 + 1 1 C 1S 0.00000 -0.01094 0.05025 -0.00382 0.00000 + 2 2S 0.00000 -0.05693 0.24047 -0.04392 0.00000 + 3 3S 0.00000 0.30940 -1.39044 0.10463 0.00000 + 4 4PX 0.00000 -0.08353 -0.05155 -0.19186 0.00000 + 5 4PY 0.00000 -0.02252 0.11928 0.00479 0.00000 + 6 4PZ -0.09501 0.00000 0.00000 0.00000 -0.15841 + 7 5PX 0.00000 1.14336 0.43042 -0.00748 0.00000 + 8 5PY 0.00000 -0.43005 1.61861 -0.07975 0.00000 + 9 5PZ 1.30933 0.00000 0.00000 0.00000 -0.18192 + 10 6D 0 0.00000 0.14193 0.57474 0.42246 0.00000 + 11 6D+1 0.45577 0.00000 0.00000 0.00000 0.46503 + 12 6D-1 0.12690 0.00000 0.00000 0.00000 0.82086 + 13 6D+2 0.00000 -0.43961 0.58932 -0.47001 0.00000 + 14 6D-2 0.00000 -0.09487 0.10472 0.69575 0.00000 + 15 2 S 1S 0.00000 -0.00286 -0.00032 -0.00901 0.00000 + 16 2S 0.00000 0.05176 -0.18278 0.00955 0.00000 + 17 3S 0.00000 0.03458 -0.27464 -0.12094 0.00000 + 18 4S 0.00000 -0.48147 1.87495 -0.11074 0.00000 + 19 5PX 0.00000 0.02824 -0.01518 0.00012 0.00000 + 20 5PY 0.00000 0.03486 -0.13166 0.01784 0.00000 + 21 5PZ 0.00541 0.00000 0.00000 0.00000 -0.03251 + 22 6PX 0.00000 -0.10465 0.06887 -0.04250 0.00000 + 23 6PY 0.00000 -0.15192 0.54982 -0.09051 0.00000 + 24 6PZ 0.00109 0.00000 0.00000 0.00000 0.11107 + 25 7PX 0.00000 -0.20665 -0.01574 -0.03257 0.00000 + 26 7PY 0.00000 -0.20329 0.86462 0.06344 0.00000 + 27 7PZ -0.30015 0.00000 0.00000 0.00000 0.01878 + 28 8D 0 0.00000 0.13234 -0.36215 0.00610 0.00000 + 29 8D+1 -0.06811 0.00000 0.00000 0.00000 -0.06803 + 30 8D-1 -0.21585 0.00000 0.00000 0.00000 0.27868 + 31 8D+2 0.00000 0.13639 -0.45951 0.02551 0.00000 + 32 8D-2 0.00000 -0.14569 -0.01615 0.30430 0.00000 + 33 3 H 1S 0.00000 0.09339 -0.07822 0.02482 0.00000 + 34 2S 0.00000 -0.04914 -0.07009 0.11623 0.00000 + 35 3PX 0.00000 -0.10171 0.09590 -0.24916 0.00000 + 36 3PY 0.00000 -0.17813 -0.09877 -0.16420 0.00000 + 37 3PZ 0.10853 0.00000 0.00000 0.00000 0.01783 + 38 4 H 1S 0.00000 0.58522 0.16663 0.49644 0.00000 + 39 2S 0.00000 0.31915 0.05644 -0.32739 0.00000 + 40 3PX 0.00000 -0.40319 -0.11752 -0.17563 0.00000 + 41 3PY 0.00000 -0.34119 -0.44239 0.50590 0.00000 + 42 3PZ -0.51265 0.00000 0.00000 0.00000 0.32421 + 43 5 H 1S -0.60037 -0.19848 -0.24210 -0.22649 -0.37271 + 44 2S -0.26972 -0.12109 -0.10532 0.13309 0.32992 + 45 3PX -0.01736 -0.47730 -0.14728 0.20844 -0.14866 + 46 3PY 0.28518 0.28369 -0.34032 -0.23709 -0.52265 + 47 3PZ -0.44057 0.03226 -0.00871 -0.16877 0.03121 + 48 6 H 1S 0.60037 -0.19848 -0.24210 -0.22649 0.37271 + 49 2S 0.26972 -0.12109 -0.10532 0.13309 -0.32992 + 50 3PX 0.01736 -0.47730 -0.14728 0.20844 0.14866 + 51 3PY -0.28518 0.28369 -0.34032 -0.23709 0.52265 + 52 3PZ -0.44057 -0.03226 0.00871 0.16877 0.03121 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 2.21037 2.36570 2.41124 2.43056 2.73938 + 1 1 C 1S 0.01193 -0.01402 0.00000 0.00157 -0.03380 + 2 2S -0.06224 -0.00987 0.00000 -0.01604 1.39585 + 3 3S -0.32705 0.18459 0.00000 0.02799 1.20365 + 4 4PX -0.01846 -0.22533 0.00000 -0.01757 -0.11254 + 5 4PY -0.14218 -0.07086 0.00000 -0.00171 0.66975 + 6 4PZ 0.00000 0.00000 -0.10738 0.00000 0.00000 + 7 5PX 0.05401 -0.15339 0.00000 -0.42548 -0.07333 + 8 5PY -0.50031 -0.26591 0.00000 0.02399 0.59106 + 9 5PZ 0.00000 0.00000 -0.47083 0.00000 0.00000 + 10 6D 0 0.47883 0.15725 0.00000 0.79451 0.34374 + 11 6D+1 0.00000 0.00000 0.97849 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.68569 0.00000 0.00000 + 13 6D+2 0.77798 -0.19557 0.00000 -0.32271 0.63564 + 14 6D-2 0.10534 -0.15113 0.00000 -0.79232 0.01502 + 15 2 S 1S 0.00446 0.02118 0.00000 -0.00226 0.00007 + 16 2S -0.01911 -0.07858 0.00000 0.03711 -0.03777 + 17 3S 0.03804 0.21742 0.00000 0.01491 -0.05095 + 18 4S -0.08407 0.59182 0.00000 -0.30688 0.33237 + 19 5PX 0.00530 -0.16575 0.00000 0.07207 -0.00026 + 20 5PY -0.04284 0.03650 0.00000 -0.01515 -0.02907 + 21 5PZ 0.00000 0.00000 0.01937 0.00000 0.00000 + 22 6PX -0.02859 0.80211 0.00000 -0.31872 0.00036 + 23 6PY 0.15826 -0.15900 0.00000 0.08049 0.13140 + 24 6PZ 0.00000 0.00000 -0.06897 0.00000 0.00000 + 25 7PX 0.00116 0.46889 0.00000 -0.08635 -0.05113 + 26 7PY 0.03897 -0.24783 0.00000 -0.03913 0.21616 + 27 7PZ 0.00000 0.00000 0.05907 0.00000 0.00000 + 28 8D 0 -0.11424 -0.38788 0.00000 0.07092 -0.07010 + 29 8D+1 0.00000 0.00000 -0.07375 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.09667 0.00000 0.00000 + 31 8D+2 -0.22699 0.80874 0.00000 -0.21930 -0.14739 + 32 8D-2 0.08140 -0.19883 0.00000 -0.13968 0.01853 + 33 3 H 1S 0.06111 -0.77038 0.00000 0.21622 -0.00605 + 34 2S -0.04008 -0.65471 0.00000 0.21468 0.09347 + 35 3PX -0.06962 1.39769 0.00000 -0.38877 -0.04398 + 36 3PY -0.15340 -0.13602 0.00000 0.21295 -0.01680 + 37 3PZ 0.00000 0.00000 0.03564 0.00000 0.00000 + 38 4 H 1S -0.04018 -0.04314 0.00000 0.03201 -0.84753 + 39 2S 0.14719 -0.11988 0.00000 -0.24541 -0.41490 + 40 3PX 0.22510 -0.20874 0.00000 -0.08606 -0.95643 + 41 3PY 0.62752 0.01108 0.00000 -0.50457 0.28164 + 42 3PZ 0.00000 0.00000 0.89600 0.00000 0.00000 + 43 5 H 1S -0.05645 0.00752 -0.00344 -0.03204 -0.75541 + 44 2S 0.14947 0.12462 0.24215 0.11585 -0.36490 + 45 3PX -0.17618 0.14563 -0.50278 0.58774 0.40454 + 46 3PY 0.60223 0.07942 0.36724 0.25272 0.34632 + 47 3PZ -0.26913 -0.21326 0.07819 -0.42067 0.73462 + 48 6 H 1S -0.05645 0.00752 0.00344 -0.03204 -0.75541 + 49 2S 0.14947 0.12462 -0.24215 0.11585 -0.36490 + 50 3PX -0.17618 0.14563 0.50278 0.58774 0.40454 + 51 3PY 0.60223 0.07942 -0.36724 0.25272 0.34632 + 52 3PZ 0.26913 0.21326 0.07819 0.42067 -0.73462 + 51 52 + V V + Eigenvalues -- 2.76920 2.78685 + 1 1 C 1S 0.00000 -0.00156 + 2 2S 0.00000 0.07604 + 3 3S 0.00000 0.01021 + 4 4PX 0.00000 1.35472 + 5 4PY 0.00000 0.11044 + 6 4PZ 1.39406 0.00000 + 7 5PX 0.00000 1.08618 + 8 5PY 0.00000 0.07001 + 9 5PZ 1.08837 0.00000 + 10 6D 0 0.00000 1.02837 + 11 6D+1 1.08658 0.00000 + 12 6D-1 0.86106 0.00000 + 13 6D+2 0.00000 -0.66281 + 14 6D-2 0.00000 0.73149 + 15 2 S 1S 0.00000 0.00032 + 16 2S 0.00000 -0.02747 + 17 3S 0.00000 -0.03209 + 18 4S 0.00000 0.25175 + 19 5PX 0.00000 -0.01998 + 20 5PY 0.00000 0.00370 + 21 5PZ -0.00171 0.00000 + 22 6PX 0.00000 0.08105 + 23 6PY 0.00000 -0.01827 + 24 6PZ -0.00205 0.00000 + 25 7PX 0.00000 0.07257 + 26 7PY 0.00000 0.01420 + 27 7PZ -0.08867 0.00000 + 28 8D 0 0.00000 -0.09396 + 29 8D+1 -0.03201 0.00000 + 30 8D-1 0.00900 0.00000 + 31 8D+2 0.00000 0.14904 + 32 8D-2 0.00000 -0.00224 + 33 3 H 1S 0.00000 -0.16262 + 34 2S 0.00000 -0.15425 + 35 3PX 0.00000 0.18373 + 36 3PY 0.00000 -0.10728 + 37 3PZ 0.01562 0.00000 + 38 4 H 1S 0.00000 1.49357 + 39 2S 0.00000 0.73585 + 40 3PX 0.00000 1.25561 + 41 3PY 0.00000 -0.35454 + 42 3PZ 0.00154 0.00000 + 43 5 H 1S -1.31086 -0.79695 + 44 2S -0.63747 -0.37549 + 45 3PX 0.50937 0.31293 + 46 3PY 0.42812 0.27809 + 47 3PZ 0.96830 0.58421 + 48 6 H 1S 1.31086 -0.79695 + 49 2S 0.63747 -0.37549 + 50 3PX -0.50937 0.31293 + 51 3PY -0.42812 0.27809 + 52 3PZ 0.96830 -0.58421 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02972 + 2 2S -0.05209 0.14171 + 3 3S -0.05983 0.10261 0.08067 + 4 4PX -0.00028 0.00062 0.00270 0.18975 + 5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201 + 8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216 + 14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054 + 15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577 + 16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956 + 17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808 + 18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136 + 19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013 + 20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029 + 23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363 + 26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474 + 32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424 + 33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661 + 34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830 + 35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026 + 36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195 + 39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044 + 40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414 + 41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 44 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470 + 48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 49 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470 + 6 7 8 9 10 + 6 4PZ 0.19070 + 7 5PX 0.00000 0.04521 + 8 5PY 0.00000 -0.00228 0.04559 + 9 5PZ 0.08880 0.00000 0.00000 0.04145 + 10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082 + 11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000 + 12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000 + 13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035 + 14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022 + 15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064 + 16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230 + 17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364 + 18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074 + 19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050 + 20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341 + 21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000 + 22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125 + 23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768 + 24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000 + 25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163 + 26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490 + 27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000 + 28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078 + 29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000 + 30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000 + 31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101 + 32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040 + 33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164 + 34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037 + 35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025 + 36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021 + 37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000 + 38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621 + 39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184 + 40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032 + 41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037 + 42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000 + 43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527 + 44 2S 0.05226 0.01347 0.01252 0.02480 0.00241 + 45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005 + 46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004 + 47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040 + 48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527 + 49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241 + 50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005 + 51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004 + 52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00048 + 12 6D-1 0.00038 0.00083 + 13 6D+2 0.00000 0.00000 0.00127 + 14 6D-2 0.00000 0.00000 -0.00012 0.00029 + 15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395 + 16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123 + 17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774 + 18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453 + 19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264 + 20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206 + 21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679 + 23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484 + 24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617 + 26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452 + 27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019 + 29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000 + 30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050 + 32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011 + 33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662 + 34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204 + 35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164 + 36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004 + 37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216 + 39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130 + 40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008 + 41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006 + 42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087 + 44 2S 0.00275 0.00276 0.00061 0.00101 0.00029 + 45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005 + 46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010 + 47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005 + 48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087 + 49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029 + 50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005 + 51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010 + 52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005 + 16 17 18 19 20 + 16 2S 1.15590 + 17 3S -0.10169 0.23379 + 18 4S -0.17212 0.25795 0.32236 + 19 5PX -0.01082 0.01715 0.04526 1.03375 + 20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127 + 23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619 + 26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290 + 32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219 + 33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003 + 34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675 + 35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078 + 36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644 + 39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767 + 40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026 + 41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 44 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060 + 48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 49 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060 + 21 22 23 24 25 + 21 5PZ 1.05581 + 22 6PX 0.00000 0.19914 + 23 6PY 0.00000 0.02510 0.20099 + 24 6PZ -0.13383 0.00000 0.00000 0.33005 + 25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358 + 26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907 + 27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000 + 28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168 + 29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000 + 30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000 + 31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222 + 32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098 + 33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802 + 34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635 + 35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739 + 36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242 + 37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000 + 38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244 + 39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178 + 40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013 + 41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077 + 42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000 + 43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817 + 44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178 + 45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028 + 46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001 + 47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045 + 48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817 + 49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178 + 50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028 + 51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001 + 52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045 + 26 27 28 29 30 + 26 7PY 0.08669 + 27 7PZ 0.00000 0.32823 + 28 8D 0 -0.01113 0.00000 0.00227 + 29 8D+1 0.00000 0.00768 0.00000 0.00019 + 30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073 + 31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000 + 32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000 + 34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000 + 35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000 + 36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000 + 37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016 + 38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000 + 39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000 + 40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000 + 41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000 + 42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033 + 43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763 + 44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250 + 45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033 + 46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025 + 47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763 + 49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250 + 50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033 + 51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025 + 52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 31 32 33 34 35 + 31 8D+2 0.00836 + 32 8D-2 -0.00132 0.00107 + 33 3 H 1S 0.02671 -0.00413 0.18222 + 34 2S 0.01238 -0.00250 0.06960 0.03032 + 35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138 + 36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148 + 39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141 + 40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005 + 41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003 + 48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003 + 36 37 38 39 40 + 36 3PY 0.00013 + 37 3PZ 0.00000 0.00042 + 38 4 H 1S -0.00020 0.00000 0.18629 + 39 2S -0.00006 0.00000 0.05990 0.02228 + 40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116 + 41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031 + 42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240 + 44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029 + 45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047 + 46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036 + 48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240 + 49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029 + 50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047 + 51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036 + 41 42 43 44 45 + 41 3PY 0.00021 + 42 3PZ 0.00000 0.00018 + 43 5 H 1S 0.00148 0.00431 0.18781 + 44 2S 0.00101 0.00161 0.06303 0.02552 + 45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038 + 46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017 + 47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040 + 48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228 + 49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139 + 50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003 + 51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009 + 52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007 + 46 47 48 49 50 + 46 3PY 0.00024 + 47 3PZ 0.00032 0.00093 + 48 6 H 1S 0.00128 -0.00396 0.18781 + 49 2S 0.00096 -0.00055 0.06303 0.02552 + 50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038 + 51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017 + 52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040 + 51 52 + 51 3PY 0.00024 + 52 3PZ -0.00032 0.00093 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02972 + 2 2S -0.05209 0.14171 + 3 3S -0.05983 0.10261 0.08067 + 4 4PX -0.00028 0.00062 0.00270 0.18975 + 5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201 + 8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216 + 14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054 + 15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577 + 16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956 + 17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808 + 18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136 + 19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013 + 20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029 + 23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363 + 26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474 + 32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424 + 33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661 + 34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830 + 35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026 + 36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195 + 39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044 + 40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414 + 41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 44 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470 + 48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 49 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470 + 6 7 8 9 10 + 6 4PZ 0.19070 + 7 5PX 0.00000 0.04521 + 8 5PY 0.00000 -0.00228 0.04559 + 9 5PZ 0.08880 0.00000 0.00000 0.04145 + 10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082 + 11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000 + 12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000 + 13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035 + 14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022 + 15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064 + 16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230 + 17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364 + 18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074 + 19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050 + 20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341 + 21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000 + 22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125 + 23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768 + 24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000 + 25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163 + 26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490 + 27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000 + 28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078 + 29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000 + 30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000 + 31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101 + 32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040 + 33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164 + 34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037 + 35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025 + 36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021 + 37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000 + 38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621 + 39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184 + 40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032 + 41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037 + 42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000 + 43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527 + 44 2S 0.05226 0.01347 0.01252 0.02480 0.00241 + 45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005 + 46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004 + 47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040 + 48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527 + 49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241 + 50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005 + 51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004 + 52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00048 + 12 6D-1 0.00038 0.00083 + 13 6D+2 0.00000 0.00000 0.00127 + 14 6D-2 0.00000 0.00000 -0.00012 0.00029 + 15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395 + 16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123 + 17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774 + 18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453 + 19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264 + 20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206 + 21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679 + 23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484 + 24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617 + 26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452 + 27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019 + 29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000 + 30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050 + 32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011 + 33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662 + 34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204 + 35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164 + 36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004 + 37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216 + 39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130 + 40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008 + 41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006 + 42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087 + 44 2S 0.00275 0.00276 0.00061 0.00101 0.00029 + 45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005 + 46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010 + 47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005 + 48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087 + 49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029 + 50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005 + 51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010 + 52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005 + 16 17 18 19 20 + 16 2S 1.15590 + 17 3S -0.10169 0.23379 + 18 4S -0.17212 0.25795 0.32236 + 19 5PX -0.01082 0.01715 0.04526 1.03375 + 20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127 + 23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619 + 26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290 + 32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219 + 33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003 + 34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675 + 35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078 + 36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644 + 39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767 + 40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026 + 41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 44 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060 + 48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 49 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060 + 21 22 23 24 25 + 21 5PZ 1.05581 + 22 6PX 0.00000 0.19914 + 23 6PY 0.00000 0.02510 0.20099 + 24 6PZ -0.13383 0.00000 0.00000 0.33005 + 25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358 + 26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907 + 27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000 + 28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168 + 29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000 + 30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000 + 31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222 + 32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098 + 33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802 + 34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635 + 35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739 + 36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242 + 37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000 + 38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244 + 39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178 + 40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013 + 41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077 + 42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000 + 43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817 + 44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178 + 45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028 + 46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001 + 47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045 + 48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817 + 49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178 + 50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028 + 51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001 + 52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045 + 26 27 28 29 30 + 26 7PY 0.08669 + 27 7PZ 0.00000 0.32823 + 28 8D 0 -0.01113 0.00000 0.00227 + 29 8D+1 0.00000 0.00768 0.00000 0.00019 + 30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073 + 31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000 + 32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000 + 34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000 + 35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000 + 36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000 + 37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016 + 38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000 + 39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000 + 40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000 + 41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000 + 42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033 + 43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763 + 44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250 + 45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033 + 46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025 + 47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763 + 49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250 + 50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033 + 51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025 + 52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 31 32 33 34 35 + 31 8D+2 0.00836 + 32 8D-2 -0.00132 0.00107 + 33 3 H 1S 0.02671 -0.00413 0.18222 + 34 2S 0.01238 -0.00250 0.06960 0.03032 + 35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138 + 36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148 + 39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141 + 40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005 + 41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003 + 48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003 + 36 37 38 39 40 + 36 3PY 0.00013 + 37 3PZ 0.00000 0.00042 + 38 4 H 1S -0.00020 0.00000 0.18629 + 39 2S -0.00006 0.00000 0.05990 0.02228 + 40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116 + 41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031 + 42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240 + 44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029 + 45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047 + 46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036 + 48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240 + 49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029 + 50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047 + 51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036 + 41 42 43 44 45 + 41 3PY 0.00021 + 42 3PZ 0.00000 0.00018 + 43 5 H 1S 0.00148 0.00431 0.18781 + 44 2S 0.00101 0.00161 0.06303 0.02552 + 45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038 + 46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017 + 47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040 + 48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228 + 49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139 + 50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003 + 51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009 + 52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007 + 46 47 48 49 50 + 46 3PY 0.00024 + 47 3PZ 0.00032 0.00093 + 48 6 H 1S 0.00128 -0.00396 0.18781 + 49 2S 0.00096 -0.00055 0.06303 0.02552 + 50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038 + 51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017 + 52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040 + 51 52 + 51 3PY 0.00024 + 52 3PZ -0.00032 0.00093 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05945 + 2 2S -0.02148 0.28341 + 3 3S -0.02149 0.16426 0.16135 + 4 4PX 0.00000 0.00000 0.00000 0.37950 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.31843 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09823 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08972 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00001 + 16 2S 0.00000 -0.00002 0.00090 0.00000 -0.00036 + 17 3S -0.00001 0.00008 -0.00578 0.00000 0.00890 + 18 4S 0.00035 -0.00425 -0.02350 0.00000 -0.00046 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00026 -0.00153 0.00000 -0.00168 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000 + 23 6PY -0.00045 0.01357 0.03102 0.00000 0.05982 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000 + 26 7PY -0.00199 0.02259 0.04563 0.00000 0.04395 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00007 0.00127 0.00107 0.00000 0.00260 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 -0.00027 0.00460 0.00404 0.00000 0.01048 + 32 8D-2 0.00000 0.00000 0.00000 0.00255 0.00000 + 33 3 H 1S 0.00000 -0.00011 -0.00187 -0.00023 -0.00034 + 34 2S 0.00006 -0.00097 -0.00338 -0.00175 -0.00268 + 35 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 + 36 3PY 0.00000 0.00000 0.00010 -0.00001 0.00007 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00366 0.04760 0.03931 0.12312 0.00911 + 39 2S -0.00046 0.00718 0.00221 0.02338 0.00236 + 40 3PX -0.00096 0.00725 0.00284 0.00662 0.00139 + 41 3PY -0.00007 0.00056 0.00031 0.00150 0.00101 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553 + 44 2S -0.00042 0.00674 0.00162 0.00523 0.00367 + 45 3PX -0.00020 0.00155 0.00060 0.00049 0.00047 + 46 3PY -0.00013 0.00097 0.00050 0.00047 0.00062 + 47 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178 + 48 6 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553 + 49 2S -0.00042 0.00674 0.00162 0.00523 0.00367 + 50 3PX -0.00020 0.00155 0.00060 0.00049 0.00047 + 51 3PY -0.00013 0.00097 0.00050 0.00047 0.00062 + 52 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178 + 6 7 8 9 10 + 6 4PZ 0.38140 + 7 5PX 0.00000 0.09042 + 8 5PY 0.00000 0.00000 0.09118 + 9 5PZ 0.09426 0.00000 0.00000 0.08290 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00163 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.00042 0.00000 -0.00006 + 17 3S 0.00000 0.00000 0.00826 0.00000 0.00066 + 18 4S 0.00000 0.00000 -0.01396 0.00000 0.00010 + 19 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00335 0.00000 -0.00011 + 21 5PZ 0.00001 0.00000 0.00000 0.00013 0.00000 + 22 6PX 0.00000 0.00012 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.05155 0.00000 0.00197 + 24 6PZ -0.00058 0.00000 0.00000 -0.00313 0.00000 + 25 7PX 0.00000 -0.00190 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.03484 0.00000 0.00031 + 27 7PZ -0.00696 0.00000 0.00000 -0.01525 0.00000 + 28 8D 0 0.00000 0.00000 0.00049 0.00000 0.00015 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00213 0.00000 0.00000 0.00195 0.00000 + 31 8D+2 0.00000 0.00000 0.00208 0.00000 0.00018 + 32 8D-2 0.00000 0.00252 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.00150 -0.00435 0.00000 0.00004 + 34 2S 0.00000 -0.00366 -0.00701 0.00000 0.00003 + 35 3PX 0.00000 -0.00002 -0.00009 0.00000 0.00001 + 36 3PY 0.00000 -0.00002 0.00036 0.00000 0.00001 + 37 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 38 4 H 1S 0.00000 0.08556 0.00701 0.00000 0.00251 + 39 2S 0.00000 0.02910 0.00339 0.00000 0.00014 + 40 3PX 0.00000 -0.00003 0.00034 0.00000 0.00005 + 41 3PY 0.00000 0.00034 0.00084 0.00000 0.00002 + 42 3PZ 0.00259 0.00000 0.00000 0.00159 0.00000 + 43 5 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218 + 44 2S 0.01796 0.00631 0.00484 0.02168 0.00019 + 45 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003 + 46 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002 + 47 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011 + 48 6 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218 + 49 2S 0.01796 0.00631 0.00484 0.02168 0.00019 + 50 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003 + 51 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002 + 52 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011 + 11 12 13 14 15 + 11 6D+1 0.00095 + 12 6D-1 0.00000 0.00167 + 13 6D+2 0.00000 0.00000 0.00254 + 14 6D-2 0.00000 0.00000 0.00000 0.00058 + 15 2 S 1S 0.00000 0.00000 0.00001 0.00000 2.16790 + 16 2S 0.00000 0.00000 -0.00022 0.00000 -0.16915 + 17 3S 0.00000 0.00000 0.00222 0.00000 -0.00254 + 18 4S 0.00000 0.00000 0.00119 0.00000 0.00387 + 19 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 + 20 5PY 0.00000 0.00000 -0.00030 0.00000 0.00000 + 21 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00145 0.00000 + 23 6PY 0.00000 0.00000 0.00526 0.00000 0.00000 + 24 6PZ 0.00000 0.00321 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00151 0.00000 + 26 7PY 0.00000 0.00000 0.00076 0.00000 0.00000 + 27 7PZ 0.00000 0.00493 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00013 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00087 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 -0.00013 0.00000 + 33 3 H 1S 0.00000 0.00000 -0.00003 0.00026 0.00006 + 34 2S 0.00000 0.00000 -0.00011 0.00032 -0.00007 + 35 3PX 0.00000 0.00000 0.00000 0.00001 0.00002 + 36 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00470 0.00115 0.00000 + 39 2S 0.00000 0.00000 0.00041 0.00011 -0.00001 + 40 3PX 0.00000 0.00000 0.00005 0.00005 0.00000 + 41 3PY 0.00000 0.00000 -0.00005 -0.00007 0.00000 + 42 3PZ -0.00025 0.00004 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 + 44 2S 0.00027 0.00022 0.00001 0.00004 0.00000 + 45 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 + 46 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 + 47 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 + 48 6 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 + 49 2S 0.00027 0.00022 0.00001 0.00004 0.00000 + 50 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 + 51 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 + 52 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 + 16 17 18 19 20 + 16 2S 2.31180 + 17 3S -0.03487 0.46758 + 18 4S -0.10224 0.43695 0.64472 + 19 5PX 0.00000 0.00000 0.00000 2.06749 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.06439 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.05256 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05166 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01103 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01037 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00179 0.01922 -0.00490 -0.00547 -0.00009 + 34 2S 0.00210 -0.00784 -0.03697 -0.00205 -0.00005 + 35 3PX -0.00075 0.00515 0.00257 -0.00074 -0.00002 + 36 3PY 0.00000 -0.00001 -0.00012 -0.00003 -0.00004 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 -0.00036 -0.00381 0.00000 0.00000 + 39 2S 0.00025 -0.00184 -0.00656 0.00008 0.00016 + 40 3PX 0.00000 -0.00001 -0.00006 0.00000 0.00000 + 41 3PY 0.00000 0.00001 -0.00012 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 + 44 2S -0.00007 0.00048 0.00666 0.00002 0.00020 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 48 6 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 + 49 2S -0.00007 0.00048 0.00666 0.00002 0.00020 + 50 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 52 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.11162 + 22 6PX 0.00000 0.39827 + 23 6PY 0.00000 0.00000 0.40197 + 24 6PZ -0.08874 0.00000 0.00000 0.66011 + 25 7PX 0.00000 0.16775 0.00000 0.00000 0.18716 + 26 7PY 0.00000 0.00000 0.16193 0.00000 0.00000 + 27 7PZ -0.02538 0.00000 0.00000 0.41005 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.11545 0.00184 0.00000 0.11412 + 34 2S 0.00000 0.03800 0.00098 0.00000 0.05321 + 35 3PX 0.00000 0.00943 0.00020 0.00000 0.00161 + 36 3PY 0.00000 0.00040 0.00111 0.00000 0.00020 + 37 3PZ -0.00011 0.00000 0.00000 0.00329 0.00000 + 38 4 H 1S 0.00000 -0.00025 -0.00066 0.00000 -0.00231 + 39 2S 0.00000 -0.00189 -0.00383 0.00000 -0.00435 + 40 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 41 3PY 0.00000 -0.00001 0.00018 0.00000 -0.00013 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 + 44 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 46 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 + 48 6 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 + 49 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 + 50 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 51 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 + 52 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 + 26 27 28 29 30 + 26 7PY 0.17338 + 27 7PZ 0.00000 0.65645 + 28 8D 0 0.00000 0.00000 0.00453 + 29 8D+1 0.00000 0.00000 0.00000 0.00037 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00028 0.00000 0.00436 0.00000 0.00000 + 34 2S 0.00021 0.00000 0.00048 0.00000 0.00000 + 35 3PX 0.00001 0.00000 0.00030 0.00000 0.00000 + 36 3PY 0.00127 0.00000 0.00002 0.00000 0.00000 + 37 3PZ 0.00000 0.00509 0.00000 0.00017 -0.00001 + 38 4 H 1S -0.00369 0.00000 0.00013 0.00000 0.00000 + 39 2S -0.00650 0.00000 0.00008 0.00000 0.00000 + 40 3PX -0.00013 0.00000 0.00001 0.00000 0.00000 + 41 3PY 0.00061 0.00000 0.00002 0.00000 0.00000 + 42 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 + 43 5 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 44 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 45 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 46 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 47 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 48 6 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 49 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 50 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 51 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 52 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 8D+2 0.01671 + 32 8D-2 0.00000 0.00214 + 33 3 H 1S 0.01657 0.00065 0.36443 + 34 2S 0.00236 0.00012 0.09534 0.06064 + 35 3PX 0.00092 0.00006 0.00000 0.00000 0.00276 + 36 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00015 0.00066 0.00001 0.00064 0.00000 + 39 2S -0.00053 0.00059 0.00066 0.00250 0.00003 + 40 3PX 0.00001 0.00002 0.00000 0.00002 0.00000 + 41 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 44 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 45 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 46 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 48 6 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 49 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 50 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 51 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 36 37 38 39 40 + 36 3PY 0.00026 + 37 3PZ 0.00000 0.00083 + 38 4 H 1S 0.00000 0.00000 0.37258 + 39 2S 0.00000 0.00000 0.08204 0.04456 + 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00231 + 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 44 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 45 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 46 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 48 6 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 49 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 50 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 51 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 41 42 43 44 45 + 41 3PY 0.00041 + 42 3PZ 0.00000 0.00036 + 43 5 H 1S 0.00001 0.00034 0.37562 + 44 2S 0.00002 0.00024 0.08633 0.05105 + 45 3PX 0.00000 0.00002 0.00000 0.00000 0.00075 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 48 6 H 1S 0.00001 0.00034 -0.00238 -0.00767 0.00000 + 49 2S 0.00002 0.00024 -0.00767 -0.00736 0.00000 + 50 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00001 0.00059 0.00016 0.00000 + 46 47 48 49 50 + 46 3PY 0.00048 + 47 3PZ 0.00000 0.00186 + 48 6 H 1S 0.00000 0.00059 0.37562 + 49 2S 0.00000 0.00016 0.08633 0.05105 + 50 3PX 0.00000 0.00000 0.00000 0.00000 0.00075 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 51 52 + 51 3PY 0.00048 + 52 3PZ 0.00000 0.00186 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99929 0.99929 0.00000 + 2 2S 0.65158 0.32579 0.32579 0.00000 + 3 3S 0.48677 0.24338 0.24338 0.00000 + 4 4PX 0.70119 0.35059 0.35059 0.00000 + 5 4PY 0.58648 0.29324 0.29324 0.00000 + 6 4PZ 0.70333 0.35166 0.35166 0.00000 + 7 5PX 0.35124 0.17562 0.17562 0.00000 + 8 5PY 0.29437 0.14718 0.14718 0.00000 + 9 5PZ 0.32858 0.16429 0.16429 0.00000 + 10 6D 0 0.01206 0.00603 0.00603 0.00000 + 11 6D+1 0.00848 0.00424 0.00424 0.00000 + 12 6D-1 0.01453 0.00726 0.00726 0.00000 + 13 6D+2 0.01712 0.00856 0.00856 0.00000 + 14 6D-2 0.00613 0.00306 0.00306 0.00000 + 15 2 S 1S 2.00009 1.00005 1.00005 0.00000 + 16 2S 2.00503 1.00252 1.00252 0.00000 + 17 3S 0.89644 0.44822 0.44822 0.00000 + 18 4S 0.90764 0.45382 0.45382 0.00000 + 19 5PX 1.99568 0.99784 0.99784 0.00000 + 20 5PY 1.99549 0.99774 0.99774 0.00000 + 21 5PZ 1.99764 0.99882 0.99882 0.00000 + 22 6PX 0.67474 0.33737 0.33737 0.00000 + 23 6PY 0.66355 0.33178 0.33178 0.00000 + 24 6PZ 0.97876 0.48938 0.48938 0.00000 + 25 7PX 0.49899 0.24950 0.24950 0.00000 + 26 7PY 0.42434 0.21217 0.21217 0.00000 + 27 7PZ 0.99801 0.49901 0.49901 0.00000 + 28 8D 0 0.01526 0.00763 0.00763 0.00000 + 29 8D+1 0.00052 0.00026 0.00026 0.00000 + 30 8D-1 0.00662 0.00331 0.00331 0.00000 + 31 8D+2 0.05764 0.02882 0.02882 0.00000 + 32 8D-2 0.00960 0.00480 0.00480 0.00000 + 33 3 H 1S 0.70991 0.35495 0.35495 0.00000 + 34 2S 0.18549 0.09274 0.09274 0.00000 + 35 3PX 0.02135 0.01067 0.01067 0.00000 + 36 3PY 0.00342 0.00171 0.00171 0.00000 + 37 3PZ 0.00914 0.00457 0.00457 0.00000 + 38 4 H 1S 0.74473 0.37237 0.37237 0.00000 + 39 2S 0.14931 0.07465 0.07465 0.00000 + 40 3PX 0.02050 0.01025 0.01025 0.00000 + 41 3PY 0.00546 0.00273 0.00273 0.00000 + 42 3PZ 0.00547 0.00274 0.00274 0.00000 + 43 5 H 1S 0.74790 0.37395 0.37395 0.00000 + 44 2S 0.15022 0.07511 0.07511 0.00000 + 45 3PX 0.00843 0.00422 0.00422 0.00000 + 46 3PY 0.00613 0.00307 0.00307 0.00000 + 47 3PZ 0.01670 0.00835 0.00835 0.00000 + 48 6 H 1S 0.74790 0.37395 0.37395 0.00000 + 49 2S 0.15022 0.07511 0.07511 0.00000 + 50 3PX 0.00843 0.00422 0.00422 0.00000 + 51 3PY 0.00613 0.00307 0.00307 0.00000 + 52 3PZ 0.01670 0.00835 0.00835 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806 + 2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441 + 3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692 + 4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251 + 5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456 + 6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.160425 0.000000 + 2 S -0.126049 0.000000 + 3 H 0.070699 0.000000 + 4 H 0.074533 0.000000 + 5 H 0.070621 0.000000 + 6 H 0.070621 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.055350 0.000000 + 2 S -0.055350 0.000000 + Electronic spatial extent (au): = 145.4729 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1807 YY= -20.4228 ZZ= -22.4982 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5199 YY= 0.2777 ZZ= -1.7976 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885 + XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294 + XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361 + N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02 + Symmetry A' KE= 3.970722362093D+02 + Symmetry A" KE= 4.057196333688D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.948367 121.177531 + 2 O -11.265311 16.028898 + 3 O -8.950861 18.704756 + 4 O -6.632955 17.577100 + 5 O -6.631478 17.587485 + 6 O -6.629104 17.604826 + 7 O -1.033035 1.650217 + 8 O -0.865329 1.733519 + 9 O -0.604110 1.062641 + 10 O -0.589077 0.968833 + 11 O -0.523688 1.335552 + 12 O -0.454228 1.678419 + 13 O -0.353856 1.712323 + 14 V 0.157188 0.832453 + 15 V 0.196379 1.089962 + 16 V 0.244143 1.048351 + 17 V 0.250345 0.662289 + 18 V 0.250636 0.577748 + 19 V 0.507533 1.267792 + 20 V 0.571388 1.321623 + 21 V 0.584442 1.252308 + 22 V 0.617042 1.375775 + 23 V 0.689956 2.819277 + 24 V 0.717768 2.747752 + 25 V 0.788226 1.649231 + 26 V 0.792788 2.770808 + 27 V 0.833417 2.314164 + 28 V 0.852498 1.881887 + 29 V 0.871355 2.004731 + 30 V 0.885058 2.425071 + 31 V 0.896471 1.749952 + 32 V 0.914547 2.221113 + 33 V 1.176677 2.365026 + 34 V 1.252687 2.249127 + 35 V 1.307401 1.897036 + 36 V 1.337865 2.019485 + 37 V 1.425332 2.231208 + 38 V 1.661333 2.036954 + 39 V 1.711971 2.167839 + 40 V 1.720522 2.249349 + 41 V 1.871158 2.373609 + 42 V 1.877739 2.399854 + 43 V 1.907984 2.896948 + 44 V 1.986863 2.611151 + 45 V 2.007262 2.603227 + 46 V 2.210365 2.715574 + 47 V 2.365701 3.684504 + 48 V 2.411238 2.896679 + 49 V 2.430565 3.021880 + 50 V 2.739383 4.142917 + 51 V 2.769205 4.445990 + 52 V 2.786853 4.432293 + Total kinetic energy from orbitals= 4.376441995462D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:58:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4S1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2 + ,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1. + ,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.0906 + 9821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-4 + 37.7255344\MP2=-438.0115546\MP3=-438.0426053\PUHF=-437.7255344\PMP2-0= + -438.0115546\MP4SDQ=-438.0463031\CCSD=-438.0467248\CCSD(T)=-438.054951 + 2\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. + WE ARE ALWAYS AT THE BRINK OF THE KNOWN, + WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. + EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. + SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. + + -- J. BRONOWSKI + Job cpu time: 0 days 0 hours 0 minutes 22.2 seconds. + File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:58:23 2019. diff --git a/Ref/Molecules/g09/HCN.out b/Ref/Molecules/g09/HCN.out new file mode 100644 index 0000000..975c26b --- /dev/null +++ b/Ref/Molecules/g09/HCN.out @@ -0,0 +1,1453 @@ + Entering Gaussian System, Link 0=g09 + Input=HCN.inp + Output=HCN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39916.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39917. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:58:24 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + N 1 AB + X 1 1. 2 90. + H 1 AH 3 90. 2 180. 0 + Variables: + AB 1.15174 + AH 1.06659 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 14 1 + AtmWgt= 12.0000000 14.0030740 1.0078250 + NucSpn= 0 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.4037610 2.7928460 + AtZNuc= 6.0000000 7.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.151742 + 3 1 0 0.000000 0.000000 -1.066588 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 N 1.151742 0.000000 + 3 H 1.066588 2.218330 0.000000 + Stoichiometry CHN + Framework group C*V[C*(HCN)] + Deg. of freedom 2 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.499686 + 2 7 0 0.000000 0.000000 0.652056 + 3 1 0 0.000000 0.000000 -1.566274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 + Leave Link 202 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 49 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.944269888159 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.944269888159 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.944269888159 + 0.5500000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.232206897508 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.232206897508 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.232206897508 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.232206897508 + 0.8170000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -2.959828953603 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.959828953603 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.959828953603 + 0.7270000000D+00 0.1000000000D+01 + There are 19 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 17 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 33 basis functions, 73 primitive gaussians, 35 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.9439169600 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 33 RedAO= T EigKep= 1.53D-02 NBF= 17 2 7 7 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 + Leave Link 302 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.9198778393254 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1021694. + IVT= 22756 IEndB= 22756 NGot= 33554432 MDV= 33441628 + LenX= 33441628 LenY= 33439962 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.8270905732821 + DIIS: error= 4.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.8270905732821 IErMin= 1 ErrMin= 4.05D-02 + ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-02 BMatP= 7.15D-02 + IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.617 Goal= None Shift= 0.000 + GapD= 0.617 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.17D-03 MaxDP=7.65D-02 OVMax= 1.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.8708595791217 Delta-E= -0.043769005840 Rises=F Damp=F + DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.8708595791217 IErMin= 2 ErrMin= 2.06D-02 + ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 7.15D-02 + IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 + Coeff-Com: 0.255D+00 0.745D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.203D+00 0.797D+00 + Gap= 0.685 Goal= None Shift= 0.000 + RMSDP=3.31D-03 MaxDP=3.22D-02 DE=-4.38D-02 OVMax= 5.19D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.8804628744993 Delta-E= -0.009603295378 Rises=F Damp=F + DIIS: error= 8.92D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.8804628744993 IErMin= 3 ErrMin= 8.92D-03 + ErrMax= 8.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 1.48D-02 + IDIUse=3 WtCom= 9.11D-01 WtEn= 8.92D-02 + Coeff-Com: -0.368D-02 0.310D+00 0.694D+00 + Coeff-En: 0.000D+00 0.869D-01 0.913D+00 + Coeff: -0.335D-02 0.290D+00 0.713D+00 + Gap= 0.675 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.29D-02 DE=-9.60D-03 OVMax= 2.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.8833055832509 Delta-E= -0.002842708752 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.8833055832509 IErMin= 4 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 3.36D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: -0.113D-01 0.427D-02 0.156D+00 0.851D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.111D-01 0.420D-02 0.154D+00 0.853D+00 + Gap= 0.673 Goal= None Shift= 0.000 + RMSDP=2.58D-04 MaxDP=1.95D-03 DE=-2.84D-03 OVMax= 2.66D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.8833922144910 Delta-E= -0.000086631240 Rises=F Damp=F + DIIS: error= 3.00D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.8833922144910 IErMin= 5 ErrMin= 3.00D-04 + ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 9.26D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 + Coeff-Com: 0.286D-02-0.134D-01-0.614D-01-0.205D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.285D-02-0.134D-01-0.612D-01-0.204D+00 0.128D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=8.96D-04 DE=-8.66D-05 OVMax= 7.99D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -92.8833943246618 Delta-E= -0.000002110171 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.8833943246618 IErMin= 6 ErrMin= 3.44D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01 + Coeff: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=1.20D-04 DE=-2.11D-06 OVMax= 8.54D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -92.8833943522157 Delta-E= -0.000000027554 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.8833943522157 IErMin= 7 ErrMin= 5.47D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 1.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00 + Coeff: 0.132D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=1.45D-05 DE=-2.76D-08 OVMax= 1.55D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -92.8833943534437 Delta-E= -0.000000001228 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.8833943534437 IErMin= 8 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01 + Coeff-Com: -0.509D+00 0.142D+01 + Coeff: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01 + Coeff: -0.509D+00 0.142D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=3.82D-06 DE=-1.23D-09 OVMax= 4.16D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -92.8833943534927 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 6.19D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.8833943534927 IErMin= 9 ErrMin= 6.19D-08 + ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 3.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01 + Coeff-Com: 0.113D+00-0.358D+00 0.126D+01 + Coeff: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01 + Coeff: 0.113D+00-0.358D+00 0.126D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=4.61D-08 MaxDP=4.53D-07 DE=-4.90D-11 OVMax= 3.27D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -92.8833943534927 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.11D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -92.8833943534927 IErMin=10 ErrMin= 9.11D-09 + ErrMax= 9.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 1.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02 + Coeff-Com: -0.184D-01 0.636D-01-0.313D+00 0.126D+01 + Coeff: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02 + Coeff: -0.184D-01 0.636D-01-0.313D+00 0.126D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=3.77D-09 MaxDP=4.39D-08 DE= 5.68D-14 OVMax= 3.11D-08 + + SCF Done: E(ROHF) = -92.8833943535 A.U. after 10 cycles + NFock= 10 Conv=0.38D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.267901561722D+01 PE=-2.653195264847D+02 EE= 5.581319955394D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.04D-05 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.04D-05 + Range of M.O.s used for correlation: 3 33 + NBasis= 33 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26 + Singles contribution to E2= -0.2579353024D-16 + Leave Link 801 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33363819 + LASXX= 17016 LTotXX= 17016 LenRXX= 17016 + LTotAB= 19855 MaxLAS= 97650 LenRXY= 97650 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 835562 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33363819 + LASXX= 17016 LTotXX= 17016 LenRXX= 97650 + LTotAB= 13908 MaxLAS= 97650 LenRXY= 13908 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 832454 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1405093316D-01 E2= -0.3632423032D-01 + alpha-beta T2 = 0.8080673814D-01 E2= -0.2112018414D+00 + beta-beta T2 = 0.1405093316D-01 E2= -0.3632423032D-01 + ANorm= 0.1053047295D+01 + E2 = -0.2838503020D+00 EUMP2 = -0.93167244655491D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.92883394353D+02 E(PMP2)= -0.93167244655D+02 + Leave Link 804 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=981222. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.85450307D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.4345612D-02 conv= 1.00D-05. + RLE energy= -0.2778692790 + E3= -0.24352686D-02 EROMP3= -0.93169679924D+02 + E4(SDQ)= -0.68902032D-02 ROMP4(SDQ)= -0.93176570127D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27774054 E(Corr)= -93.161134893 + NORM(A)= 0.10503889D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5761692D-01 conv= 1.00D-05. + RLE energy= -0.2783123281 + DE(Corr)= -0.27994350 E(CORR)= -93.163337851 Delta=-2.20D-03 + NORM(A)= 0.10503358D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9620269D-01 conv= 1.00D-05. + RLE energy= -0.2871334383 + DE(Corr)= -0.28204525 E(CORR)= -93.165439601 Delta=-2.10D-03 + NORM(A)= 0.10550112D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3317117D-01 conv= 1.00D-05. + RLE energy= -0.2941440409 + DE(Corr)= -0.28793728 E(CORR)= -93.171331633 Delta=-5.89D-03 + NORM(A)= 0.10618395D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7306870D-02 conv= 1.00D-05. + RLE energy= -0.2923979781 + DE(Corr)= -0.29415393 E(CORR)= -93.177548286 Delta=-6.22D-03 + NORM(A)= 0.10601390D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6111568D-02 conv= 1.00D-05. + RLE energy= -0.2929519250 + DE(Corr)= -0.29238063 E(CORR)= -93.175774988 Delta= 1.77D-03 + NORM(A)= 0.10607901D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0761581D-03 conv= 1.00D-05. + RLE energy= -0.2929472211 + DE(Corr)= -0.29295515 E(CORR)= -93.176349503 Delta=-5.75D-04 + NORM(A)= 0.10607912D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6624157D-04 conv= 1.00D-05. + RLE energy= -0.2929557993 + DE(Corr)= -0.29295670 E(CORR)= -93.176351057 Delta=-1.55D-06 + NORM(A)= 0.10607941D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.7244901D-05 conv= 1.00D-05. + RLE energy= -0.2929548690 + DE(Corr)= -0.29295450 E(CORR)= -93.176348857 Delta= 2.20D-06 + NORM(A)= 0.10607937D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1104379D-05 conv= 1.00D-05. + RLE energy= -0.2929549033 + DE(Corr)= -0.29295486 E(CORR)= -93.176349217 Delta=-3.59D-07 + NORM(A)= 0.10607938D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.0457246D-06 conv= 1.00D-05. + RLE energy= -0.2929549482 + DE(Corr)= -0.29295491 E(CORR)= -93.176349267 Delta=-5.00D-08 + NORM(A)= 0.10607938D+01 + CI/CC converged in 11 iterations to DelEn=-5.00D-08 Conv= 1.00D-07 ErrA1= 8.05D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 10 10 -0.101355D+00 + ABAB 7 7 9 9 -0.101355D+00 + Largest amplitude= 1.01D-01 + Time for triples= 12.39 seconds. + T4(CCSD)= -0.12493249D-01 + T5(CCSD)= 0.67489801D-03 + CCSD(T)= -0.93188167617D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 15.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732 + Alpha occ. eigenvalues -- -0.49243 -0.49243 + Alpha virt. eigenvalues -- 0.18138 0.18978 0.18978 0.34318 0.67129 + Alpha virt. eigenvalues -- 0.67129 0.74660 0.87440 0.93259 1.05108 + Alpha virt. eigenvalues -- 1.05108 1.30410 1.32960 1.32960 1.33060 + Alpha virt. eigenvalues -- 1.33060 1.68704 2.00565 2.00565 2.18817 + Alpha virt. eigenvalues -- 2.18817 2.39249 2.89471 2.89471 3.17573 + Alpha virt. eigenvalues -- 3.43586 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732 + 1 1 C 1S 0.00016 0.99710 -0.14547 -0.12341 0.05768 + 2 2S -0.00059 0.01804 0.27570 0.25507 -0.12994 + 3 3S 0.00234 -0.00116 0.13326 0.23491 0.02272 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00068 -0.00066 0.21157 -0.32505 -0.26175 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00403 0.00297 -0.00426 -0.08683 0.04713 + 10 6D 0 -0.00157 0.00333 0.02510 0.00776 0.01127 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.99743 -0.00108 -0.17861 0.06965 -0.10304 + 16 2S 0.01693 -0.00055 0.36333 -0.15397 0.23615 + 17 3S -0.00826 -0.00366 0.29452 -0.15618 0.33730 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00290 0.00032 -0.18796 -0.01678 0.50481 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00231 0.00155 -0.04301 -0.02814 0.31783 + 24 6D 0 0.00097 0.00020 0.02578 0.00024 -0.03169 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00136 -0.00254 0.04182 0.39882 0.11404 + 30 2S 0.00165 0.00214 -0.01392 0.07344 0.08913 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00048 -0.00181 0.01270 0.03868 -0.00237 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.49243 -0.49243 0.18138 0.18978 0.18978 + 1 1 C 1S 0.00000 0.00000 0.09617 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.08423 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.60161 0.00000 0.00000 + 4 4PX 0.40268 0.00000 0.00000 0.34186 0.00000 + 5 4PY 0.00000 0.40268 0.00000 0.00000 0.34186 + 6 4PZ 0.00000 0.00000 0.21432 0.00000 0.00000 + 7 5PX 0.24657 0.00000 0.00000 0.79362 0.00000 + 8 5PY 0.00000 0.24657 0.00000 0.00000 0.79362 + 9 5PZ 0.00000 0.00000 1.02140 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.01873 0.00000 0.00000 + 11 6D+1 0.04337 0.00000 0.00000 -0.04486 0.00000 + 12 6D-1 0.00000 0.04337 0.00000 0.00000 -0.04486 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 -0.00866 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.08881 0.00000 0.00000 + 17 3S 0.00000 0.00000 -0.32791 0.00000 0.00000 + 18 4PX 0.43058 0.00000 0.00000 -0.39154 0.00000 + 19 4PY 0.00000 0.43058 0.00000 0.00000 -0.39154 + 20 4PZ 0.00000 0.00000 -0.10671 0.00000 0.00000 + 21 5PX 0.27108 0.00000 0.00000 -0.68234 0.00000 + 22 5PY 0.00000 0.27108 0.00000 0.00000 -0.68234 + 23 5PZ 0.00000 0.00000 -0.06705 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00854 0.00000 0.00000 + 25 6D+1 -0.03950 0.00000 0.00000 -0.00386 0.00000 + 26 6D-1 0.00000 -0.03950 0.00000 0.00000 -0.00386 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.07185 0.00000 0.00000 + 30 2S 0.00000 0.00000 2.32183 0.00000 0.00000 + 31 3PX 0.01719 0.00000 0.00000 0.04148 0.00000 + 32 3PY 0.00000 0.01719 0.00000 0.00000 0.04148 + 33 3PZ 0.00000 0.00000 0.02185 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.34318 0.67129 0.67129 0.74660 0.87440 + 1 1 C 1S 0.03189 0.00000 0.00000 -0.07371 0.00587 + 2 2S 0.06843 0.00000 0.00000 0.05487 0.13216 + 3 3S -2.24772 0.00000 0.00000 -1.50661 2.13922 + 4 4PX 0.00000 -0.99661 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.99661 0.00000 0.00000 + 6 4PZ 0.00021 0.00000 0.00000 0.01319 0.76185 + 7 5PX 0.00000 1.03164 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.03164 0.00000 0.00000 + 9 5PZ -2.51527 0.00000 0.00000 -2.46980 -1.28853 + 10 6D 0 -0.04814 0.00000 0.00000 -0.43341 0.09920 + 11 6D+1 0.00000 -0.02916 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.02916 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.11346 0.00000 0.00000 -0.03480 0.05418 + 16 2S 0.05735 0.00000 0.00000 0.13195 -0.10552 + 17 3S 3.07401 0.00000 0.00000 2.50586 -0.46898 + 18 4PX 0.00000 -0.06172 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.06172 0.00000 0.00000 + 20 4PZ -0.11827 0.00000 0.00000 0.33954 -0.27408 + 21 5PX 0.00000 0.02022 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.02022 0.00000 0.00000 + 23 5PZ -1.11215 0.00000 0.00000 -1.10631 1.51260 + 24 6D 0 0.06561 0.00000 0.00000 0.11234 0.04836 + 25 6D+1 0.00000 0.08341 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.08341 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.42183 0.00000 0.00000 -0.91443 -0.29467 + 30 2S -1.26068 0.00000 0.00000 -0.30723 -1.27826 + 31 3PX 0.00000 -0.04475 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 -0.04475 0.00000 0.00000 + 33 3PZ 0.01602 0.00000 0.00000 0.23646 -0.16201 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.93259 1.05108 1.05108 1.30410 1.32960 + 1 1 C 1S 0.00579 0.00000 0.00000 -0.04169 0.00000 + 2 2S -1.56841 0.00000 0.00000 0.47300 0.00000 + 3 3S 2.41425 0.00000 0.00000 -0.75218 0.00000 + 4 4PX 0.00000 0.00000 0.21714 0.00000 0.04160 + 5 4PY 0.00000 0.21714 0.00000 0.00000 0.00000 + 6 4PZ 0.21223 0.00000 0.00000 0.53510 0.00000 + 7 5PX 0.00000 0.00000 -0.66955 0.00000 0.39309 + 8 5PY 0.00000 -0.66955 0.00000 0.00000 0.00000 + 9 5PZ -1.50727 0.00000 0.00000 0.63923 0.00000 + 10 6D 0 0.22363 0.00000 0.00000 -0.32964 0.00000 + 11 6D+1 0.00000 0.00000 -0.28767 0.00000 0.61061 + 12 6D-1 0.00000 -0.28767 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.05243 0.00000 0.00000 0.05907 0.00000 + 16 2S 0.10964 0.00000 0.00000 -0.31667 0.00000 + 17 3S 0.36917 0.00000 0.00000 -0.07875 0.00000 + 18 4PX 0.00000 0.00000 -0.94032 0.00000 -0.30317 + 19 4PY 0.00000 -0.94032 0.00000 0.00000 0.00000 + 20 4PZ 0.22491 0.00000 0.00000 0.70096 0.00000 + 21 5PX 0.00000 0.00000 1.37158 0.00000 -0.25467 + 22 5PY 0.00000 1.37158 0.00000 0.00000 0.00000 + 23 5PZ -0.52926 0.00000 0.00000 -0.41902 0.00000 + 24 6D 0 -0.08248 0.00000 0.00000 0.18752 0.00000 + 25 6D+1 0.00000 0.00000 -0.00444 0.00000 -0.11119 + 26 6D-1 0.00000 -0.00444 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.11198 0.00000 0.00000 0.92514 0.00000 + 30 2S -1.85192 0.00000 0.00000 0.10923 0.00000 + 31 3PX 0.00000 0.00000 -0.06807 0.00000 -0.59342 + 32 3PY 0.00000 -0.06807 0.00000 0.00000 0.00000 + 33 3PZ -0.29109 0.00000 0.00000 -0.23153 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.32960 1.33060 1.33060 1.68704 2.00565 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.01875 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.47316 0.00000 + 3 3S 0.00000 0.00000 0.00000 -2.81981 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.28899 + 5 4PY 0.04160 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.25191 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.23117 + 8 5PY 0.39309 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -3.37329 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.62113 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.68116 + 12 6D-1 0.61061 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.93962 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.93962 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 -0.03198 0.00000 + 16 2S 0.00000 0.00000 0.00000 -1.68791 0.00000 + 17 3S 0.00000 0.00000 0.00000 6.17236 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 -0.34141 + 19 4PY -0.30317 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 -0.39518 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.20268 + 22 5PY -0.25467 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 -1.64871 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 -0.13913 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.39591 + 26 6D-1 -0.11119 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.20403 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.20403 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 -0.03629 0.00000 + 30 2S 0.00000 0.00000 0.00000 -1.22676 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.94943 + 32 3PY -0.59342 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.02757 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 2.00565 2.18817 2.18817 2.39249 2.89471 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.06504 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.92467 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.19182 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.34810 + 5 4PY -0.28899 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.88507 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.21610 + 8 5PY -0.23117 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.77341 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.12574 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 1.21901 + 12 6D-1 0.68116 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 -0.39679 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 -0.39679 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 -0.02713 0.00000 + 16 2S 0.00000 0.00000 0.00000 -1.05723 0.00000 + 17 3S 0.00000 0.00000 0.00000 2.07722 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 -0.26847 + 19 4PY -0.34141 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.39730 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 -0.51186 + 22 5PY 0.20268 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 -0.91348 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.21233 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 1.21764 + 26 6D-1 -0.39591 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.99935 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.99935 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.44222 0.00000 + 30 2S 0.00000 0.00000 0.00000 0.13468 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.54180 + 32 3PY 0.94943 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 1.24197 0.00000 + 31 32 33 + V V V + Eigenvalues -- 2.89471 3.17573 3.43586 + 1 1 C 1S 0.00000 -0.09899 0.09820 + 2 2S 0.00000 -1.45936 -0.97133 + 3 3S 0.00000 -1.67201 -1.64124 + 4 4PX 0.00000 0.00000 0.00000 + 5 4PY 0.34810 0.00000 0.00000 + 6 4PZ 0.00000 -1.34529 0.40429 + 7 5PX 0.00000 0.00000 0.00000 + 8 5PY 0.21610 0.00000 0.00000 + 9 5PZ 0.00000 -1.22983 1.16012 + 10 6D 0 0.00000 -0.46086 -2.30808 + 11 6D+1 0.00000 0.00000 0.00000 + 12 6D-1 1.21901 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.06946 0.10869 + 16 2S 0.00000 -0.38675 1.59975 + 17 3S 0.00000 3.45139 -0.71609 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY -0.26847 0.00000 0.00000 + 20 4PZ 0.00000 -0.57195 -1.01139 + 21 5PX 0.00000 0.00000 0.00000 + 22 5PY -0.51186 0.00000 0.00000 + 23 5PZ 0.00000 -1.68878 0.20273 + 24 6D 0 0.00000 1.39363 0.20136 + 25 6D+1 0.00000 0.00000 0.00000 + 26 6D-1 1.21764 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.02214 2.33096 + 30 2S 0.00000 -0.35309 0.93593 + 31 3PX 0.00000 0.00000 0.00000 + 32 3PY 0.54180 0.00000 0.00000 + 33 3PZ 0.00000 -0.08021 1.44606 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03392 + 2 2S -0.06109 0.15828 + 3 3S -0.04822 0.09368 0.07347 + 4 4PX 0.00000 0.00000 0.00000 0.16215 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16215 + 6 4PZ -0.00642 0.00942 -0.05411 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09929 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09929 + 9 5PZ 0.01702 -0.02940 -0.01989 0.00000 0.00000 + 10 6D 0 -0.00064 0.00749 0.00542 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01747 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01747 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.01053 -0.01869 -0.00745 0.00000 0.00000 + 16 2S -0.02078 0.03019 0.01765 0.00000 0.00000 + 17 3S -0.00777 -0.00253 0.01021 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17339 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17339 + 20 4PZ 0.05885 -0.12169 -0.01753 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10916 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10916 + 23 5PZ 0.02961 -0.06031 -0.00512 0.00000 0.00000 + 24 6D 0 -0.00541 0.01129 0.00277 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01591 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01591 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.05126 0.09839 0.10186 0.00000 0.00000 + 30 2S 0.00024 0.00335 0.01742 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00692 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00692 + 33 3PZ -0.00857 0.01364 0.01073 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.21893 + 7 5PX 0.00000 0.06080 + 8 5PY 0.00000 0.00000 0.06080 + 9 5PZ 0.01498 0.00000 0.00000 0.00980 + 10 6D 0 -0.00016 0.00000 0.00000 -0.00025 0.00083 + 11 6D+1 0.00000 0.01069 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01069 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.03413 0.00000 0.00000 -0.00613 -0.00668 + 16 2S 0.06510 0.00000 0.00000 0.02302 0.01056 + 17 3S 0.02480 0.00000 0.00000 0.02816 0.00998 + 18 4PX 0.00000 0.10617 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10617 0.00000 0.00000 + 20 4PZ -0.16644 0.00000 0.00000 0.02604 0.00085 + 21 5PX 0.00000 0.06684 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06684 0.00000 0.00000 + 23 5PZ -0.08315 0.00000 0.00000 0.01762 0.00229 + 24 6D 0 0.01367 0.00000 0.00000 -0.00162 0.00029 + 25 6D+1 0.00000 -0.00974 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00974 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.15064 0.00000 0.00000 -0.02944 0.00542 + 30 2S -0.05015 0.00000 0.00000 -0.00210 0.00123 + 31 3PX 0.00000 0.00424 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00424 0.00000 0.00000 + 33 3PZ -0.00927 0.00000 0.00000 -0.00353 0.00059 + 11 12 13 14 15 + 11 6D+1 0.00188 + 12 6D-1 0.00000 0.00188 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04224 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08307 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10647 + 18 4PX 0.01868 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01868 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02251 + 21 5PX 0.01176 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01176 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02472 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00035 + 25 6D+1 -0.00171 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00171 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00992 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00006 + 31 3PX 0.00075 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00075 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 + 16 17 18 19 20 + 16 2S 0.21177 + 17 3S 0.21057 0.22498 + 18 4PX 0.00000 0.00000 0.18540 + 19 4PY 0.00000 0.00000 0.00000 0.18540 + 20 4PZ 0.05345 0.11755 0.00000 0.00000 0.29045 + 21 5PX 0.00000 0.00000 0.11672 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11672 0.00000 + 23 5PZ 0.06380 0.09890 0.00000 0.00000 0.16899 + 24 6D 0 0.00186 -0.00314 0.00000 0.00000 -0.02085 + 25 6D+1 0.00000 0.00000 -0.01701 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01701 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01926 -0.01151 0.00000 0.00000 0.04301 + 30 2S 0.00471 0.01447 0.00000 0.00000 0.04637 + 31 3PX 0.00000 0.00000 0.00740 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00740 0.00000 + 33 3PZ -0.00189 -0.00309 0.00000 0.00000 -0.00423 + 21 22 23 24 25 + 21 5PX 0.07349 + 22 5PY 0.00000 0.07349 + 23 5PZ 0.00000 0.00000 0.10366 + 24 6D 0 0.00000 0.00000 -0.01119 0.00167 + 25 6D+1 -0.01071 0.00000 0.00000 0.00000 0.00156 + 26 6D-1 0.00000 -0.01071 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.02322 -0.00244 0.00000 + 30 2S 0.00000 0.00000 0.02687 -0.00316 0.00000 + 31 3PX 0.00466 0.00000 0.00000 0.00000 -0.00068 + 32 3PY 0.00000 0.00466 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00239 0.00041 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00156 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.17382 + 30 2S 0.00000 0.00000 0.00000 0.03887 0.01354 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00068 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.01569 0.00245 + 31 32 33 + 31 3PX 0.00030 + 32 3PY 0.00000 0.00030 + 33 3PZ 0.00000 0.00000 0.00167 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03392 + 2 2S -0.06109 0.15828 + 3 3S -0.04822 0.09368 0.07347 + 4 4PX 0.00000 0.00000 0.00000 0.16215 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16215 + 6 4PZ -0.00642 0.00942 -0.05411 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09929 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09929 + 9 5PZ 0.01702 -0.02940 -0.01989 0.00000 0.00000 + 10 6D 0 -0.00064 0.00749 0.00542 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01747 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01747 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.01053 -0.01869 -0.00745 0.00000 0.00000 + 16 2S -0.02078 0.03019 0.01765 0.00000 0.00000 + 17 3S -0.00777 -0.00253 0.01021 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17339 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17339 + 20 4PZ 0.05885 -0.12169 -0.01753 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10916 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10916 + 23 5PZ 0.02961 -0.06031 -0.00512 0.00000 0.00000 + 24 6D 0 -0.00541 0.01129 0.00277 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01591 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01591 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.05126 0.09839 0.10186 0.00000 0.00000 + 30 2S 0.00024 0.00335 0.01742 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00692 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00692 + 33 3PZ -0.00857 0.01364 0.01073 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.21893 + 7 5PX 0.00000 0.06080 + 8 5PY 0.00000 0.00000 0.06080 + 9 5PZ 0.01498 0.00000 0.00000 0.00980 + 10 6D 0 -0.00016 0.00000 0.00000 -0.00025 0.00083 + 11 6D+1 0.00000 0.01069 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01069 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.03413 0.00000 0.00000 -0.00613 -0.00668 + 16 2S 0.06510 0.00000 0.00000 0.02302 0.01056 + 17 3S 0.02480 0.00000 0.00000 0.02816 0.00998 + 18 4PX 0.00000 0.10617 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10617 0.00000 0.00000 + 20 4PZ -0.16644 0.00000 0.00000 0.02604 0.00085 + 21 5PX 0.00000 0.06684 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06684 0.00000 0.00000 + 23 5PZ -0.08315 0.00000 0.00000 0.01762 0.00229 + 24 6D 0 0.01367 0.00000 0.00000 -0.00162 0.00029 + 25 6D+1 0.00000 -0.00974 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00974 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.15064 0.00000 0.00000 -0.02944 0.00542 + 30 2S -0.05015 0.00000 0.00000 -0.00210 0.00123 + 31 3PX 0.00000 0.00424 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00424 0.00000 0.00000 + 33 3PZ -0.00927 0.00000 0.00000 -0.00353 0.00059 + 11 12 13 14 15 + 11 6D+1 0.00188 + 12 6D-1 0.00000 0.00188 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04224 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08307 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10647 + 18 4PX 0.01868 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01868 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02251 + 21 5PX 0.01176 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01176 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02472 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00035 + 25 6D+1 -0.00171 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00171 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00992 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00006 + 31 3PX 0.00075 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00075 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 + 16 17 18 19 20 + 16 2S 0.21177 + 17 3S 0.21057 0.22498 + 18 4PX 0.00000 0.00000 0.18540 + 19 4PY 0.00000 0.00000 0.00000 0.18540 + 20 4PZ 0.05345 0.11755 0.00000 0.00000 0.29045 + 21 5PX 0.00000 0.00000 0.11672 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11672 0.00000 + 23 5PZ 0.06380 0.09890 0.00000 0.00000 0.16899 + 24 6D 0 0.00186 -0.00314 0.00000 0.00000 -0.02085 + 25 6D+1 0.00000 0.00000 -0.01701 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01701 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01926 -0.01151 0.00000 0.00000 0.04301 + 30 2S 0.00471 0.01447 0.00000 0.00000 0.04637 + 31 3PX 0.00000 0.00000 0.00740 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00740 0.00000 + 33 3PZ -0.00189 -0.00309 0.00000 0.00000 -0.00423 + 21 22 23 24 25 + 21 5PX 0.07349 + 22 5PY 0.00000 0.07349 + 23 5PZ 0.00000 0.00000 0.10366 + 24 6D 0 0.00000 0.00000 -0.01119 0.00167 + 25 6D+1 -0.01071 0.00000 0.00000 0.00000 0.00156 + 26 6D-1 0.00000 -0.01071 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.02322 -0.00244 0.00000 + 30 2S 0.00000 0.00000 0.02687 -0.00316 0.00000 + 31 3PX 0.00466 0.00000 0.00000 0.00000 -0.00068 + 32 3PY 0.00000 0.00466 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00239 0.00041 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00156 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.17382 + 30 2S 0.00000 0.00000 0.00000 0.03887 0.01354 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00068 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.01569 0.00245 + 31 32 33 + 31 3PX 0.00030 + 32 3PY 0.00000 0.00030 + 33 3PZ 0.00000 0.00000 0.00167 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06784 + 2 2S -0.02519 0.31657 + 3 3S -0.01732 0.14997 0.14693 + 4 4PX 0.00000 0.00000 0.00000 0.32431 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.32431 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10540 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10540 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00135 -0.00102 0.00000 0.00000 + 16 2S -0.00106 0.01542 0.01309 0.00000 0.00000 + 17 3S -0.00128 -0.00219 0.01284 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.04986 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04986 + 20 4PZ -0.00588 0.07067 0.00651 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.06914 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06914 + 23 5PZ -0.00955 0.07378 0.00557 0.00000 0.00000 + 24 6D 0 -0.00130 0.00632 0.00045 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00913 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00913 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00579 0.06972 0.09560 0.00000 0.00000 + 30 2S 0.00004 0.00322 0.02596 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00327 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00327 + 33 3PZ -0.00187 0.01133 0.00525 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.43786 + 7 5PX 0.00000 0.12159 + 8 5PY 0.00000 0.00000 0.12159 + 9 5PZ 0.01590 0.00000 0.00000 0.01961 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00166 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.00474 0.00000 0.00000 -0.00138 -0.00204 + 16 2S 0.04664 0.00000 0.00000 0.02384 0.00917 + 17 3S 0.01621 0.00000 0.00000 0.03607 0.00411 + 18 4PX 0.00000 0.04458 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04458 0.00000 0.00000 + 20 4PZ 0.11544 0.00000 0.00000 -0.00244 -0.00042 + 21 5PX 0.00000 0.08393 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08393 0.00000 0.00000 + 23 5PZ 0.02745 0.00000 0.00000 0.00336 0.00046 + 24 6D 0 0.00672 0.00000 0.00000 0.00022 0.00001 + 25 6D+1 0.00000 0.00295 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00295 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.12242 0.00000 0.00000 0.03317 0.00442 + 30 2S 0.02091 0.00000 0.00000 0.00222 0.00019 + 31 3PX 0.00000 0.00253 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00253 0.00000 0.00000 + 33 3PZ 0.00762 0.00000 0.00000 0.00004 0.00017 + 11 12 13 14 15 + 11 6D+1 0.00376 + 12 6D-1 0.00000 0.00376 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08447 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03595 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03870 + 18 4PX 0.01273 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01273 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00796 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00796 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00143 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00143 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 3PX -0.00069 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00069 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.42355 + 17 3S 0.33490 0.44996 + 18 4PX 0.00000 0.00000 0.37080 + 19 4PY 0.00000 0.00000 0.00000 0.37080 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.58090 + 21 5PX 0.00000 0.00000 0.12190 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12190 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.17648 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00024 -0.00132 0.00000 0.00000 -0.00091 + 30 2S 0.00091 0.00673 0.00000 0.00000 -0.00659 + 31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 33 3PZ -0.00002 -0.00040 0.00000 0.00000 0.00010 + 21 22 23 24 25 + 21 5PX 0.14697 + 22 5PY 0.00000 0.14697 + 23 5PZ 0.00000 0.00000 0.20732 + 24 6D 0 0.00000 0.00000 0.00000 0.00334 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00312 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 -0.00748 -0.00010 0.00000 + 30 2S 0.00000 0.00000 -0.01790 -0.00030 0.00000 + 31 3PX 0.00032 0.00000 0.00000 0.00000 0.00001 + 32 3PY 0.00000 0.00032 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00080 0.00002 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00312 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.34764 + 30 2S 0.00000 0.00000 0.00000 0.05324 0.02708 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00059 + 32 3PY 0.00000 0.00059 + 33 3PZ 0.00000 0.00000 0.00333 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99865 0.99933 0.99933 0.00000 + 2 2S 0.68827 0.34414 0.34414 0.00000 + 3 3S 0.44384 0.22192 0.22192 0.00000 + 4 4PX 0.56110 0.28055 0.28055 0.00000 + 5 4PY 0.56110 0.28055 0.28055 0.00000 + 6 4PZ 0.81244 0.40622 0.40622 0.00000 + 7 5PX 0.36098 0.18049 0.18049 0.00000 + 8 5PY 0.36098 0.18049 0.18049 0.00000 + 9 5PZ 0.13060 0.06530 0.06530 0.00000 + 10 6D 0 0.01773 0.00887 0.00887 0.00000 + 11 6D+1 0.02518 0.01259 0.01259 0.00000 + 12 6D-1 0.02518 0.01259 0.01259 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 1.99930 0.99965 0.99965 0.00000 + 16 2S 0.83023 0.41511 0.41511 0.00000 + 17 3S 0.81693 0.40846 0.40846 0.00000 + 18 4PX 0.59988 0.29994 0.29994 0.00000 + 19 4PY 0.59988 0.29994 0.29994 0.00000 + 20 4PZ 0.93385 0.46692 0.46692 0.00000 + 21 5PX 0.43021 0.21510 0.21510 0.00000 + 22 5PY 0.43021 0.21510 0.21510 0.00000 + 23 5PZ 0.46029 0.23015 0.23015 0.00000 + 24 6D 0 0.01539 0.00769 0.00769 0.00000 + 25 6D+1 0.01663 0.00832 0.00832 0.00000 + 26 6D-1 0.01663 0.00832 0.00832 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.71039 0.35519 0.35519 0.00000 + 30 2S 0.11570 0.05785 0.05785 0.00000 + 31 3PX 0.00603 0.00301 0.00301 0.00000 + 32 3PY 0.00603 0.00301 0.00301 0.00000 + 33 3PZ 0.02638 0.01319 0.01319 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.558122 1.023085 0.404855 + 2 N 1.023085 6.152363 -0.026038 + 3 H 0.404855 -0.026038 0.485712 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.013939 0.000000 + 2 N -0.149410 0.000000 + 3 H 0.135472 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.149410 0.000000 + 2 N -0.149410 0.000000 + Electronic spatial extent (au): = 49.2070 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -3.1414 Tot= 3.1414 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7142 YY= -11.7142 ZZ= -9.4822 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7440 YY= -0.7440 ZZ= 1.4880 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -7.3871 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2220 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2220 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.1508 YYYY= -11.1508 ZZZZ= -34.1002 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.7169 XXZZ= -8.7086 YYZZ= -8.7086 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.394391696004D+01 E-N=-2.653195264496D+02 KE= 9.267901561722D+01 + Symmetry A1 KE= 8.730403922720D+01 + Symmetry A2 KE= 9.458904349830D-52 + Symmetry B1 KE= 2.687488195009D+00 + Symmetry B2 KE= 2.687488195009D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.603067 22.132262 + 2 O -11.297761 16.022421 + 3 O -1.236677 2.258124 + 4 O -0.807365 1.280815 + 5 O -0.577317 1.958398 + 6 O -0.492434 1.343744 + 7 O -0.492434 1.343744 + 8 V 0.181383 0.672607 + 9 V 0.189782 1.295802 + 10 V 0.189782 1.295802 + 11 V 0.343185 1.029544 + 12 V 0.671286 1.964216 + 13 V 0.671286 1.964216 + 14 V 0.746604 1.768888 + 15 V 0.874401 1.803576 + 16 V 0.932589 2.043602 + 17 V 1.051079 2.781572 + 18 V 1.051079 2.781572 + 19 V 1.304105 3.553804 + 20 V 1.329601 2.070401 + 21 V 1.329601 2.070401 + 22 V 1.330601 1.915010 + 23 V 1.330601 1.915010 + 24 V 1.687045 3.000374 + 25 V 2.005648 2.820718 + 26 V 2.005648 2.820718 + 27 V 2.188167 2.959404 + 28 V 2.188167 2.959404 + 29 V 2.392491 3.917291 + 30 V 2.894713 3.804969 + 31 V 2.894713 3.804969 + 32 V 3.175727 5.036042 + 33 V 3.435863 5.766018 + Total kinetic energy from orbitals= 9.267901561722D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1N1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1 + ,1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\Stat + e=1-SG\HF=-92.8833944\MP2=-93.1672447\MP3=-93.1696799\PUHF=-92.8833944 + \PMP2-0=-93.1672447\MP4SDQ=-93.1765701\CCSD=-93.1763493\CCSD(T)=-93.18 + 81676\RMSD=3.773e-09\PG=C*V [C*(H1C1N1)]\\@ + + + IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE + ON A SUBJECT UNTIL HE WRITES UPON IT. + + -- CICERO + Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:08 2019. diff --git a/Ref/Molecules/g09/HCO.out b/Ref/Molecules/g09/HCO.out new file mode 100644 index 0000000..f4d6c8e --- /dev/null +++ b/Ref/Molecules/g09/HCO.out @@ -0,0 +1,1535 @@ + Entering Gaussian System, Link 0=g09 + Input=HCO.inp + Output=HCO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39918.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39919. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + O 1 CO + H 1 CH 2 HCO + Variables: + CO 1.17621 + CH 1.1286 + HCO 124.03532 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 + NucSpn= 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.176211 + 3 1 0 0.935259 0.000000 -0.631679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.176211 0.000000 + 3 H 1.128595 2.035479 0.000000 + Stoichiometry CHO(2) + Framework group CS[SG(CHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.062351 0.585200 0.000000 + 2 8 0 0.062351 -0.591010 0.000000 + 3 1 0 -0.872908 1.216880 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 + Leave Link 202 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 49 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.117825528522 1.105868501355 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.117825528522 1.105868501355 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.117825528522 1.105868501355 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.117825528522 -1.116847539523 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.117825528522 -1.116847539523 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.117825528522 -1.116847539523 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.117825528522 -1.116847539523 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -1.649557399306 2.299569308049 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -1.649557399306 2.299569308049 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -1.649557399306 2.299569308049 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A' symmetry. + There are 9 symmetry adapted cartesian basis functions of A" symmetry. + There are 24 symmetry adapted basis functions of A' symmetry. + There are 9 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 73 primitive gaussians, 35 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 26.4883024281 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 33 RedAO= T EigKep= 2.92D-02 NBF= 24 9 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 24 9 + Leave Link 302 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.252127979507 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') + The electronic state of the initial guess is 2-A'. + Leave Link 401 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1029517. + IVT= 22718 IEndB= 22718 NGot= 33554432 MDV= 33363922 + LenX= 33363922 LenY= 33362256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.215262820041 + DIIS: error= 3.68D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.215262820041 IErMin= 1 ErrMin= 3.68D-02 + ErrMax= 3.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-02 BMatP= 6.71D-02 + IDIUse=3 WtCom= 6.32D-01 WtEn= 3.68D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.261 Goal= None Shift= 0.000 + GapD= 0.261 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.33D-03 MaxDP=8.40D-02 OVMax= 7.57D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -113.233144041199 Delta-E= -0.017881221158 Rises=F Damp=T + DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.233144041199 IErMin= 2 ErrMin= 1.42D-02 + ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 6.71D-02 + IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 + Coeff-Com: -0.428D+00 0.143D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.367D+00 0.137D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=4.29D-03 MaxDP=5.19D-02 DE=-1.79D-02 OVMax= 6.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.249996705604 Delta-E= -0.016852664405 Rises=F Damp=F + DIIS: error= 9.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.249996705604 IErMin= 3 ErrMin= 9.14D-03 + ErrMax= 9.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 1.27D-02 + IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02 + Coeff-Com: -0.333D+00 0.630D+00 0.703D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.302D+00 0.572D+00 0.730D+00 + Gap= 0.224 Goal= None Shift= 0.000 + RMSDP=2.01D-03 MaxDP=2.35D-02 DE=-1.69D-02 OVMax= 2.61D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.253107677686 Delta-E= -0.003110972081 Rises=F Damp=F + DIIS: error= 9.23D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.253107677686 IErMin= 4 ErrMin= 9.23D-04 + ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 4.24D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 + Coeff-Com: -0.539D-01 0.878D-01 0.806D-01 0.885D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.534D-01 0.870D-01 0.799D-01 0.886D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=7.80D-04 MaxDP=1.01D-02 DE=-3.11D-03 OVMax= 1.01D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -113.253338310199 Delta-E= -0.000230632513 Rises=F Damp=F + DIIS: error= 1.31D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.253338310199 IErMin= 4 ErrMin= 9.23D-04 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 7.48D-05 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: 0.246D-01-0.384D-01-0.177D+00 0.520D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.243D-01-0.379D-01-0.175D+00 0.513D-01 0.114D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=3.42D-04 MaxDP=3.41D-03 DE=-2.31D-04 OVMax= 4.17D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.253462317950 Delta-E= -0.000124007752 Rises=F Damp=F + DIIS: error= 6.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.253462317950 IErMin= 6 ErrMin= 6.18D-04 + ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.48D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 + Coeff-Com: 0.101D-02 0.131D-03-0.352D-01 0.630D-01-0.187D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.100D-02 0.130D-03-0.349D-01 0.626D-01-0.186D+00 0.116D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.69D-04 MaxDP=2.27D-03 DE=-1.24D-04 OVMax= 1.94D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -113.253499620895 Delta-E= -0.000037302945 Rises=F Damp=F + DIIS: error= 4.23D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.253499620895 IErMin= 7 ErrMin= 4.23D-04 + ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.05D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 + Coeff-Com: 0.274D-02-0.436D-02-0.129D-01-0.342D-02 0.265D-01-0.109D+01 + Coeff-Com: 0.208D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.273D-02-0.435D-02-0.128D-01-0.340D-02 0.264D-01-0.108D+01 + Coeff: 0.208D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=3.04D-03 DE=-3.73D-05 OVMax= 2.84D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -113.253523667092 Delta-E= -0.000024046197 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.253523667092 IErMin= 8 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 3.79D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.111D+00 0.345D+00 + Coeff-Com: -0.124D+01 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.110D+00 0.345D+00 + Coeff: -0.124D+01 0.179D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=7.02D-05 MaxDP=1.11D-03 DE=-2.40D-05 OVMax= 1.20D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -113.253525857920 Delta-E= -0.000002190829 Rises=F Damp=F + DIIS: error= 1.83D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.253525857920 IErMin= 9 ErrMin= 1.83D-05 + ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01 + Coeff-Com: 0.118D+00-0.482D+00 0.137D+01 + Coeff: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01 + Coeff: 0.118D+00-0.482D+00 0.137D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.29D-05 MaxDP=1.75D-04 DE=-2.19D-06 OVMax= 2.32D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -113.253525916057 Delta-E= -0.000000058137 Rises=F Damp=F + DIIS: error= 3.62D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.253525916057 IErMin=10 ErrMin= 3.62D-06 + ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01 + Coeff-Com: 0.548D-01-0.460D-01-0.137D+00 0.115D+01 + Coeff: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01 + Coeff: 0.548D-01-0.460D-01-0.137D+00 0.115D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.52D-05 DE=-5.81D-08 OVMax= 1.57D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -113.253525916922 Delta-E= -0.000000000864 Rises=F Damp=F + DIIS: error= 8.02D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.253525916922 IErMin=11 ErrMin= 8.02D-07 + ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 5.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02 + Coeff-Com: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01 + Coeff: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02 + Coeff: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=2.57D-06 DE=-8.64D-10 OVMax= 3.48D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -113.253525916950 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 4.14D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -113.253525916950 IErMin=12 ErrMin= 4.14D-07 + ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 3.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04 + Coeff-Com: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01 + Coeff: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04 + Coeff: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=3.92D-06 DE=-2.86D-11 OVMax= 3.38D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -113.253525916977 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 2.61D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -113.253525916977 IErMin=13 ErrMin= 2.61D-08 + ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 7.40D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03 + Coeff-Com: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00 + Coeff-Com: 0.128D+01 + Coeff: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03 + Coeff: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00 + Coeff: 0.128D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=1.13D-07 DE=-2.69D-11 OVMax= 1.29D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -113.253525916977 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.44D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -113.253525916977 IErMin=14 ErrMin= 1.44D-08 + ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-15 BMatP= 3.27D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05 + Coeff-Com: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02 + Coeff-Com: -0.176D+00 0.117D+01 + Coeff: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05 + Coeff: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02 + Coeff: -0.176D+00 0.117D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=8.97D-09 MaxDP=9.76D-08 DE= 5.68D-14 OVMax= 9.21D-08 + + SCF Done: E(ROHF) = -113.253525917 A.U. after 14 cycles + NFock= 14 Conv=0.90D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.131060699424D+02 PE=-3.200885248379D+02 EE= 6.724062655046D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.23D-04 + Largest core mixing into a valence orbital is 4.51D-05 + Range of M.O.s used for correlation: 3 33 + NBasis= 33 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 31 NOA= 6 NOB= 5 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3100377967D-02 + Leave Link 801 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33364571 + LASXX= 38507 LTotXX= 38507 LenRXX= 38507 + LTotAB= 44758 MaxLAS= 117180 LenRXY= 117180 + NonZer= 125550 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 876583 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33364571 + LASXX= 32953 LTotXX= 32953 LenRXX= 97650 + LTotAB= 24543 MaxLAS= 97650 LenRXY= 24543 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 843089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1152309347D-01 E2= -0.3940194589D-01 + alpha-beta T2 = 0.6974058216D-01 E2= -0.2196479340D+00 + beta-beta T2 = 0.1375846278D-01 E2= -0.3983840307D-01 + ANorm= 0.1047304257D+01 + E2 = -0.3019886609D+00 EUMP2 = -0.11355551457789D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.11325352592D+03 E(PMP2)= -0.11355551458D+03 + Leave Link 804 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=989067. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= 0.49523886D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8895534D-02 conv= 1.00D-05. + RLE energy= -0.2974804871 + E3= -0.42354590D-03 EROMP3= -0.11355593812D+03 + E4(SDQ)= -0.10601514D-01 ROMP4(SDQ)= -0.11356653964D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29740995 E(Corr)= -113.55093587 + NORM(A)= 0.10454692D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.8791825D-01 conv= 1.00D-05. + RLE energy= -0.2974693123 + DE(Corr)= -0.29697341 E(CORR)= -113.55049933 Delta= 4.37D-04 + NORM(A)= 0.10453996D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2161880D-01 conv= 1.00D-05. + RLE energy= -0.3027972474 + DE(Corr)= -0.29922798 E(CORR)= -113.55275389 Delta=-2.25D-03 + NORM(A)= 0.10483524D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.2983723D-01 conv= 1.00D-05. + RLE energy= -0.3194768741 + DE(Corr)= -0.30260555 E(CORR)= -113.55613147 Delta=-3.38D-03 + NORM(A)= 0.10752401D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.3897109D-01 conv= 1.00D-05. + RLE energy= -0.3110293106 + DE(Corr)= -0.32052732 E(CORR)= -113.57405324 Delta=-1.79D-02 + NORM(A)= 0.10587470D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.4432779D-02 conv= 1.00D-05. + RLE energy= -0.3117873222 + DE(Corr)= -0.31080185 E(CORR)= -113.56432777 Delta= 9.73D-03 + NORM(A)= 0.10605767D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.6993872D-03 conv= 1.00D-05. + RLE energy= -0.3117687253 + DE(Corr)= -0.31178832 E(CORR)= -113.56531424 Delta=-9.86D-04 + NORM(A)= 0.10606912D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.8690132D-03 conv= 1.00D-05. + RLE energy= -0.3117814278 + DE(Corr)= -0.31179470 E(CORR)= -113.56532062 Delta=-6.38D-06 + NORM(A)= 0.10606885D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 8.1982803D-04 conv= 1.00D-05. + RLE energy= -0.3117818551 + DE(Corr)= -0.31177517 E(CORR)= -113.56530109 Delta= 1.95D-05 + NORM(A)= 0.10607027D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.5907151D-04 conv= 1.00D-05. + RLE energy= -0.3117810501 + DE(Corr)= -0.31178259 E(CORR)= -113.56530851 Delta=-7.42D-06 + NORM(A)= 0.10606970D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.0895113D-04 conv= 1.00D-05. + RLE energy= -0.3117808711 + DE(Corr)= -0.31178046 E(CORR)= -113.56530638 Delta= 2.13D-06 + NORM(A)= 0.10606981D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.5256093D-05 conv= 1.00D-05. + RLE energy= -0.3117819715 + DE(Corr)= -0.31178170 E(CORR)= -113.56530762 Delta=-1.24D-06 + NORM(A)= 0.10606987D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.7219677D-05 conv= 1.00D-05. + RLE energy= -0.3117817131 + DE(Corr)= -0.31178147 E(CORR)= -113.56530739 Delta= 2.28D-07 + NORM(A)= 0.10606996D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.3842051D-05 conv= 1.00D-05. + RLE energy= -0.3117818217 + DE(Corr)= -0.31178182 E(CORR)= -113.56530773 Delta=-3.45D-07 + NORM(A)= 0.10607000D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.5523708D-06 conv= 1.00D-05. + RLE energy= -0.3117818789 + DE(Corr)= -0.31178184 E(CORR)= -113.56530776 Delta=-2.49D-08 + NORM(A)= 0.10607002D+01 + CI/CC converged in 15 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 6.55D-06 Conv= 1.00D-05 + Largest amplitude= 9.87D-02 + Time for triples= 4.85 seconds. + T4(CCSD)= -0.12368822D-01 + T5(CCSD)= 0.17254231D-02 + CCSD(T)= -0.11357595116D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A') (A') + The electronic state is 2-A'. + Alpha occ. eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353 + Alpha occ. eigenvalues -- -0.63971 -0.57461 -0.37463 + Alpha virt. eigenvalues -- 0.12866 0.20341 0.36333 0.63082 0.66553 + Alpha virt. eigenvalues -- 0.69478 0.87768 0.95349 1.08006 1.20196 + Alpha virt. eigenvalues -- 1.24553 1.26847 1.32454 1.47412 1.73880 + Alpha virt. eigenvalues -- 1.83411 1.94180 1.96197 2.42861 2.58607 + Alpha virt. eigenvalues -- 2.98600 3.03347 3.42200 3.55612 3.84488 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353 + 1 1 C 1S 0.00010 0.99740 -0.10627 -0.14445 -0.00848 + 2 2S 0.00008 0.01655 0.21049 0.33262 0.04230 + 3 3S 0.00206 -0.00346 0.07897 0.21694 -0.07809 + 4 4PX -0.00006 -0.00115 -0.00426 -0.15017 0.19641 + 5 4PY 0.00019 -0.00147 -0.19807 0.07166 -0.33407 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00014 0.00086 0.00172 -0.04996 0.06359 + 8 5PY -0.00119 -0.00115 -0.01412 0.06642 -0.03485 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00022 -0.00093 -0.01667 -0.00581 -0.00512 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00058 -0.00081 -0.03797 0.00381 -0.02821 + 14 6D-2 -0.00004 -0.00053 0.00517 -0.00178 -0.00277 + 15 2 O 1S 0.99719 -0.00049 -0.19766 0.09063 0.05490 + 16 2S 0.01565 0.00051 0.41540 -0.20286 -0.12384 + 17 3S -0.00506 -0.00201 0.37015 -0.28755 -0.24117 + 18 4PX -0.00001 0.00005 -0.00536 -0.07077 0.16117 + 19 4PY 0.00180 0.00039 0.14529 0.26357 0.43905 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00003 -0.00027 -0.00355 -0.03278 0.09737 + 22 5PY -0.00143 -0.00144 0.03192 0.15163 0.24902 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00022 -0.00001 -0.00891 -0.00615 -0.01072 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00017 -0.00017 -0.01575 -0.01190 -0.02007 + 28 6D-2 -0.00002 -0.00010 -0.00027 -0.00624 0.01081 + 29 3 H 1S -0.00027 -0.00048 0.03559 0.29145 -0.23960 + 30 2S -0.00004 0.00167 -0.00219 0.04878 -0.08791 + 31 3PX 0.00005 -0.00059 0.00632 0.02522 -0.01842 + 32 3PY 0.00026 0.00023 -0.00930 -0.01669 0.00470 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O V V + Eigenvalues -- -0.63971 -0.57461 -0.37463 0.12866 0.20341 + 1 1 C 1S 0.00000 -0.04933 -0.08233 0.00000 0.07705 + 2 2S 0.00000 0.10869 0.19238 0.00000 -0.09096 + 3 3S 0.00000 0.16734 0.48552 0.00000 -1.43205 + 4 4PX 0.00000 0.19268 0.43690 0.00000 0.25192 + 5 4PY 0.00000 0.19992 0.22511 0.00000 -0.13438 + 6 4PZ 0.31380 0.00000 0.00000 0.42252 0.00000 + 7 5PX 0.00000 0.09707 0.29598 0.00000 0.89763 + 8 5PY 0.00000 0.06173 0.14723 0.00000 -0.41513 + 9 5PZ 0.17449 0.00000 0.00000 0.73471 0.00000 + 10 6D 0 0.00000 0.00319 0.00692 0.00000 0.01652 + 11 6D+1 -0.00498 0.00000 0.00000 -0.00929 0.00000 + 12 6D-1 -0.05846 0.00000 0.00000 0.03035 0.00000 + 13 6D+2 0.00000 0.00797 0.00400 0.00000 -0.01324 + 14 6D-2 0.00000 -0.05727 0.05229 0.00000 0.02269 + 15 2 O 1S 0.00000 -0.00177 0.01298 0.00000 -0.00001 + 16 2S 0.00000 0.00323 -0.03255 0.00000 -0.00280 + 17 3S 0.00000 0.02852 -0.03703 0.00000 -0.00054 + 18 4PX 0.00000 0.52719 -0.32804 0.00000 -0.08988 + 19 4PY 0.00000 -0.13784 -0.08703 0.00000 0.04490 + 20 4PZ 0.51743 0.00000 0.00000 -0.35871 0.00000 + 21 5PX 0.00000 0.35660 -0.32068 0.00000 -0.23333 + 22 5PY 0.00000 -0.08308 -0.07314 0.00000 0.08499 + 23 5PZ 0.35210 0.00000 0.00000 -0.50391 0.00000 + 24 6D 0 0.00000 0.00397 0.00371 0.00000 -0.00173 + 25 6D+1 -0.00043 0.00000 0.00000 0.00027 0.00000 + 26 6D-1 0.03044 0.00000 0.00000 0.00669 0.00000 + 27 6D+2 0.00000 0.00623 0.00395 0.00000 0.00202 + 28 6D-2 0.00000 0.02240 0.00322 0.00000 0.00787 + 29 3 H 1S 0.00000 0.09174 -0.25678 0.00000 -0.02518 + 30 2S 0.00000 0.06116 -0.20981 0.00000 2.14756 + 31 3PX 0.00000 0.00384 0.00395 0.00000 0.01641 + 32 3PY 0.00000 0.00138 0.01299 0.00000 -0.01625 + 33 3PZ 0.00867 0.00000 0.00000 0.02822 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.36333 0.63082 0.66553 0.69478 0.87768 + 1 1 C 1S 0.04036 0.03031 0.00000 0.04355 -0.00946 + 2 2S 0.02879 -0.39018 0.00000 0.15201 -0.93919 + 3 3S -1.38424 0.13454 0.00000 -0.40028 2.69326 + 4 4PX -0.00362 -0.84128 0.00000 0.30547 0.27325 + 5 4PY 0.05644 -0.22822 0.00000 0.03972 -0.78806 + 6 4PZ 0.00000 0.00000 -1.03851 0.00000 0.00000 + 7 5PX -0.03827 1.35934 0.00000 0.48697 -1.03783 + 8 5PY 1.73517 -0.08352 0.00000 -0.44269 0.93638 + 9 5PZ 0.00000 0.00000 1.04597 0.00000 0.00000 + 10 6D 0 0.01761 -0.00074 0.00000 -0.18663 -0.00610 + 11 6D+1 0.00000 0.00000 -0.00376 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.02787 0.00000 0.00000 + 13 6D+2 0.03173 -0.00095 0.00000 0.07433 0.10803 + 14 6D-2 -0.01062 0.03528 0.00000 -0.17037 -0.16746 + 15 2 O 1S -0.09950 0.00887 0.00000 -0.00771 0.03607 + 16 2S 0.06477 -0.02743 0.00000 0.07251 -0.09766 + 17 3S 1.77568 -0.13787 0.00000 -0.14821 -0.26736 + 18 4PX -0.01780 -0.06080 0.00000 -0.21497 0.10044 + 19 4PY 0.10761 0.01584 0.00000 0.05475 -0.03713 + 20 4PZ 0.00000 0.00000 0.01336 0.00000 0.00000 + 21 5PX -0.00163 -0.18921 0.00000 -0.22259 -0.02343 + 22 5PY 0.60414 -0.07613 0.00000 0.01722 -0.51991 + 23 5PZ 0.00000 0.00000 -0.05676 0.00000 0.00000 + 24 6D 0 -0.01658 -0.00040 0.00000 -0.00457 -0.00864 + 25 6D+1 0.00000 0.00000 0.00010 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.04417 0.00000 0.00000 + 27 6D+2 -0.02754 0.00432 0.00000 0.00687 -0.02688 + 28 6D-2 -0.00103 -0.03063 0.00000 0.01930 0.00379 + 29 3 H 1S 0.05163 0.23130 0.00000 1.13744 -0.01931 + 30 2S -0.24948 0.37791 0.00000 -0.40675 -1.75961 + 31 3PX 0.01731 0.03352 0.00000 -0.13149 -0.25543 + 32 3PY 0.02568 -0.06818 0.00000 0.10267 0.10895 + 33 3PZ 0.00000 0.00000 -0.03969 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.95349 1.08006 1.20196 1.24553 1.26847 + 1 1 C 1S 0.03960 -0.04402 0.00000 -0.01151 0.00000 + 2 2S -1.22600 -0.79949 0.00000 -0.24451 0.00000 + 3 3S 1.66076 -0.40323 0.00000 0.43834 0.00000 + 4 4PX 0.06003 0.04299 0.00000 0.06243 0.00000 + 5 4PY 0.58831 0.39182 0.00000 -0.09807 0.00000 + 6 4PZ 0.00000 0.00000 0.07108 0.00000 0.03991 + 7 5PX -0.35923 -0.05379 0.00000 -0.65963 0.00000 + 8 5PY -0.42971 0.43395 0.00000 0.09415 0.00000 + 9 5PZ 0.00000 0.00000 0.05955 0.00000 -0.52864 + 10 6D 0 -0.16185 0.14496 0.00000 0.36008 0.00000 + 11 6D+1 0.00000 0.00000 0.69894 0.00000 -0.20654 + 12 6D-1 0.00000 0.00000 -0.08331 0.00000 0.29250 + 13 6D+2 -0.36498 0.35648 0.00000 -0.13052 0.00000 + 14 6D-2 -0.06544 0.00822 0.00000 0.13059 0.00000 + 15 2 O 1S -0.03965 -0.05795 0.00000 0.00333 0.00000 + 16 2S 0.15591 0.18234 0.00000 -0.01946 0.00000 + 17 3S -0.55278 0.90522 0.00000 0.01180 0.00000 + 18 4PX 0.05360 0.04853 0.00000 -0.82857 0.00000 + 19 4PY 0.41739 -0.55625 0.00000 -0.08786 0.00000 + 20 4PZ 0.00000 0.00000 -0.27567 0.00000 -0.88791 + 21 5PX -0.02283 -0.04823 0.00000 1.19574 0.00000 + 22 5PY 0.06416 1.55867 0.00000 0.10434 0.00000 + 23 5PZ 0.00000 0.00000 0.20067 0.00000 1.31389 + 24 6D 0 0.06173 0.00571 0.00000 0.02516 0.00000 + 25 6D+1 0.00000 0.00000 0.04888 0.00000 -0.01567 + 26 6D-1 0.00000 0.00000 0.00992 0.00000 -0.03981 + 27 6D+2 0.09740 0.01547 0.00000 -0.01889 0.00000 + 28 6D-2 -0.00038 0.00228 0.00000 -0.02597 0.00000 + 29 3 H 1S -0.05034 0.03431 0.00000 0.10501 0.00000 + 30 2S -0.58220 -0.17348 0.00000 -0.41011 0.00000 + 31 3PX 0.00171 -0.08884 0.00000 0.10048 0.00000 + 32 3PY 0.12687 -0.10649 0.00000 0.16767 0.00000 + 33 3PZ 0.00000 0.00000 -0.44965 0.00000 0.05122 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.32454 1.47412 1.73880 1.83411 1.94180 + 1 1 C 1S 0.00678 0.00000 0.05093 -0.01499 0.00000 + 2 2S -0.19689 0.00000 0.35567 0.19645 0.00000 + 3 3S 0.65093 0.00000 -0.48222 -0.25913 0.00000 + 4 4PX 0.09336 0.00000 -0.03214 -0.11688 0.00000 + 5 4PY 0.02951 0.00000 0.19585 -0.05417 0.00000 + 6 4PZ 0.00000 0.02751 0.00000 0.00000 -0.13233 + 7 5PX -0.64378 0.00000 0.59730 0.14501 0.00000 + 8 5PY 0.24519 0.00000 -0.23530 -0.38795 0.00000 + 9 5PZ 0.00000 -0.29034 0.00000 0.00000 -0.23044 + 10 6D 0 -0.53845 0.00000 0.65099 -0.01729 0.00000 + 11 6D+1 0.00000 0.39471 0.00000 0.00000 0.65012 + 12 6D-1 0.00000 0.92453 0.00000 0.00000 -0.50148 + 13 6D+2 0.18275 0.00000 -0.31605 -0.07414 0.00000 + 14 6D-2 0.59213 0.00000 0.27265 0.73777 0.00000 + 15 2 O 1S -0.00774 0.00000 -0.01860 0.01586 0.00000 + 16 2S 0.05924 0.00000 0.50496 -0.26647 0.00000 + 17 3S -0.09905 0.00000 -0.48179 0.04412 0.00000 + 18 4PX -0.22605 0.00000 0.18513 0.34412 0.00000 + 19 4PY 0.15913 0.00000 0.24318 -0.25738 0.00000 + 20 4PZ 0.00000 0.29125 0.00000 0.00000 -0.19372 + 21 5PX 0.79082 0.00000 -0.25881 -0.06043 0.00000 + 22 5PY -0.22314 0.00000 -0.26391 0.23829 0.00000 + 23 5PZ 0.00000 0.29455 0.00000 0.00000 0.08123 + 24 6D 0 -0.03240 0.00000 0.07345 0.01531 0.00000 + 25 6D+1 0.00000 0.03874 0.00000 0.00000 0.12315 + 26 6D-1 0.00000 -0.08580 0.00000 0.00000 0.05889 + 27 6D+2 0.03554 0.00000 -0.05931 -0.00340 0.00000 + 28 6D-2 -0.05025 0.00000 -0.01252 -0.14329 0.00000 + 29 3 H 1S -0.12688 0.00000 0.62808 0.51944 0.00000 + 30 2S -0.43007 0.00000 0.17636 -0.07243 0.00000 + 31 3PX -0.20740 0.00000 -0.53329 0.07401 0.00000 + 32 3PY -0.29010 0.00000 -0.39750 0.71719 0.00000 + 33 3PZ 0.00000 0.21983 0.00000 0.00000 1.03570 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.96197 2.42861 2.58607 2.98600 3.03347 + 1 1 C 1S 0.00902 0.07328 -0.02845 0.00000 -0.01263 + 2 2S -0.17205 -0.18280 0.51195 0.00000 0.12506 + 3 3S -1.89249 0.01970 1.46159 0.00000 0.63886 + 4 4PX -0.03139 0.20869 -0.82145 0.00000 -0.30039 + 5 4PY 0.60243 0.07425 0.51010 0.00000 0.17403 + 6 4PZ 0.00000 0.00000 0.00000 0.02367 0.00000 + 7 5PX 0.01836 -0.06406 -0.63946 0.00000 -0.35132 + 8 5PY 1.35370 -0.18415 0.20192 0.00000 0.09607 + 9 5PZ 0.00000 0.00000 0.00000 0.04901 0.00000 + 10 6D 0 0.43541 0.48297 -0.36934 0.00000 -0.34333 + 11 6D+1 0.00000 0.00000 0.00000 -0.27516 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.02823 0.00000 + 13 6D+2 0.68352 0.96558 0.48185 0.00000 0.34455 + 14 6D-2 -0.00694 0.27332 -0.73555 0.00000 -0.22900 + 15 2 O 1S -0.01195 -0.00697 0.00668 0.00000 0.00386 + 16 2S -1.39050 1.19352 0.50292 0.00000 0.20281 + 17 3S 3.73885 -0.80814 -0.69372 0.00000 -0.26940 + 18 4PX 0.00696 0.06449 -0.13968 0.00000 -0.05697 + 19 4PY 0.49482 0.67105 0.17619 0.00000 0.07677 + 20 4PZ 0.00000 0.00000 0.00000 0.01516 0.00000 + 21 5PX -0.01514 0.04980 0.10976 0.00000 0.10694 + 22 5PY 0.82877 -0.44568 -0.32906 0.00000 -0.12700 + 23 5PZ 0.00000 0.00000 0.00000 -0.02672 0.00000 + 24 6D 0 0.06705 -0.07116 -0.28660 0.00000 0.81023 + 25 6D+1 0.00000 0.00000 0.00000 0.99852 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.03745 0.00000 + 27 6D+2 0.09591 -0.04678 0.11599 0.00000 -0.50177 + 28 6D-2 -0.00145 -0.11752 0.09536 0.00000 0.10570 + 29 3 H 1S 0.03955 0.18670 -1.34572 0.00000 -0.60520 + 30 2S -0.06563 0.14925 -0.76700 0.00000 -0.29781 + 31 3PX -0.10540 0.66422 -1.13286 0.00000 -0.32133 + 32 3PY 0.00947 0.26131 0.91157 0.00000 0.38675 + 33 3PZ 0.00000 0.00000 0.00000 -0.16708 0.00000 + 31 32 33 + V V V + Eigenvalues -- 3.42200 3.55612 3.84488 + 1 1 C 1S 0.00000 0.01906 -0.02073 + 2 2S 0.00000 -0.08631 -1.00860 + 3 3S 0.00000 -0.29345 -0.91006 + 4 4PX 0.00000 -0.02027 0.03983 + 5 4PY 0.00000 -0.20871 0.95079 + 6 4PZ -0.23994 0.00000 0.00000 + 7 5PX 0.00000 -0.04142 0.04042 + 8 5PY 0.00000 -0.20136 0.41391 + 9 5PZ -0.17448 0.00000 0.00000 + 10 6D 0 0.00000 0.18532 0.25789 + 11 6D+1 -0.04803 0.00000 0.00000 + 12 6D-1 0.63731 0.00000 0.00000 + 13 6D+2 0.00000 -0.00173 0.34935 + 14 6D-2 0.00000 0.94632 0.12732 + 15 2 O 1S 0.00000 0.00324 -0.04454 + 16 2S 0.00000 0.07670 -0.52370 + 17 3S 0.00000 -0.12459 2.04365 + 18 4PX 0.00000 0.06050 0.01404 + 19 4PY 0.00000 0.01776 0.20677 + 20 4PZ 0.00288 0.00000 0.00000 + 21 5PX 0.00000 0.41485 0.02786 + 22 5PY 0.00000 -0.03646 1.10208 + 23 5PZ 0.41071 0.00000 0.00000 + 24 6D 0 0.00000 -0.02239 -0.61510 + 25 6D+1 0.03164 0.00000 0.00000 + 26 6D-1 1.10982 0.00000 0.00000 + 27 6D+2 0.00000 0.10911 -1.03220 + 28 6D-2 0.00000 1.10808 0.08793 + 29 3 H 1S 0.00000 0.57545 0.14119 + 30 2S 0.00000 0.10539 0.05076 + 31 3PX 0.00000 0.45569 0.10710 + 32 3PY 0.00000 -0.01899 -0.03308 + 33 3PZ -0.09921 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03625 + 2 2S -0.07547 0.20583 + 3 3S -0.09074 0.19701 0.32315 + 4 4PX -0.02614 0.06243 0.19612 0.28915 + 5 4PY -0.01633 0.03302 0.16875 0.06134 0.24661 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.02180 0.05394 0.14428 0.16800 0.06087 + 8 5PY -0.02412 0.05266 0.09783 0.05946 0.06468 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00399 0.00172 0.00358 0.00679 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00219 -0.00629 0.00331 -0.00266 0.01971 + 14 6D-2 -0.00228 0.00421 0.01604 0.01151 0.00009 + 15 2 O 1S 0.00608 -0.00676 0.00783 0.00328 0.03006 + 16 2S -0.01076 0.00882 -0.01677 -0.00923 -0.06212 + 17 3S 0.00389 -0.03199 -0.02753 -0.01645 -0.01599 + 18 4PX 0.01048 -0.02365 -0.09941 0.00056 -0.02630 + 19 4PY -0.04288 0.10510 -0.03095 -0.01855 -0.20371 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.01284 -0.03047 -0.11102 -0.04733 -0.03507 + 22 5PY -0.01873 0.04456 -0.03344 -0.02195 -0.11172 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00142 -0.00323 0.00127 0.00124 0.00654 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00276 -0.00669 0.00070 0.00084 0.01111 + 28 6D-2 -0.00063 0.00138 0.00310 0.00879 0.00120 + 29 3 H 1S -0.02771 0.05486 -0.02457 -0.18549 0.05441 + 30 2S 0.00985 -0.02164 -0.07436 -0.10447 -0.00171 + 31 3PX -0.00526 0.01011 0.00997 -0.00497 0.00837 + 32 3PY 0.00245 -0.00466 0.00181 0.00941 0.00227 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.09847 + 7 5PX 0.00000 0.10357 + 8 5PY 0.00000 0.04401 0.03132 + 9 5PZ 0.05475 0.00000 0.00000 0.03045 + 10 6D 0 0.00000 0.00229 0.00125 0.00000 0.00040 + 11 6D+1 -0.00156 0.00000 0.00000 -0.00087 0.00000 + 12 6D-1 -0.01834 0.00000 0.00000 -0.01020 0.00000 + 13 6D+2 0.00000 -0.00009 0.00285 0.00000 0.00081 + 14 6D-2 0.00000 0.00984 0.00407 0.00000 0.00012 + 15 2 O 1S 0.00000 0.00215 0.00751 0.00000 0.00280 + 16 2S 0.00000 -0.00635 -0.01964 0.00000 -0.00532 + 17 3S 0.00000 -0.00853 -0.01960 0.00000 -0.00343 + 18 4PX 0.00000 -0.03214 -0.02600 0.00000 -0.00091 + 19 4PY 0.00000 -0.02414 -0.02117 0.00000 -0.00724 + 20 4PZ 0.16237 0.00000 0.00000 0.09028 0.00000 + 21 5PX 0.00000 -0.05247 -0.03072 0.00000 -0.00133 + 22 5PY 0.00000 -0.02140 -0.01495 0.00000 -0.00346 + 23 5PZ 0.11049 0.00000 0.00000 0.06144 0.00000 + 24 6D 0 0.00000 0.00109 0.00088 0.00000 0.00028 + 25 6D+1 -0.00014 0.00000 0.00000 -0.00008 0.00000 + 26 6D-1 0.00955 0.00000 0.00000 0.00531 0.00000 + 27 6D+2 0.00000 0.00106 0.00110 0.00000 0.00048 + 28 6D-2 0.00000 0.00413 0.00107 0.00000 0.00008 + 29 3 H 1S 0.00000 -0.09683 -0.00494 0.00000 -0.00254 + 30 2S 0.00000 -0.06419 -0.02078 0.00000 -0.00106 + 31 3PX 0.00000 -0.00088 0.00305 0.00000 -0.00012 + 32 3PY 0.00000 0.00509 0.00086 0.00000 0.00032 + 33 3PZ 0.00272 0.00000 0.00000 0.00151 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00002 + 12 6D-1 0.00029 0.00342 + 13 6D+2 0.00000 0.00000 0.00233 + 14 6D-2 0.00000 0.00000 -0.00037 0.00605 + 15 2 O 1S 0.00000 0.00000 0.00692 -0.00059 1.04486 + 16 2S 0.00000 0.00000 -0.01315 0.00096 -0.09211 + 17 3S 0.00000 0.00000 -0.00827 -0.00047 -0.11804 + 18 4PX 0.00000 0.00000 -0.00172 -0.04769 -0.00171 + 19 4PY 0.00000 0.00000 -0.01834 0.00241 0.02018 + 20 4PZ -0.00258 -0.03025 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 -0.00118 -0.03742 -0.00169 + 22 5PY 0.00000 0.00000 -0.00861 0.00014 0.01887 + 23 5PZ -0.00175 -0.02058 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00066 -0.00004 0.00043 + 25 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000 + 26 6D-1 -0.00015 -0.00178 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00118 -0.00016 0.00080 + 28 6D-2 0.00000 0.00000 -0.00013 -0.00113 0.00007 + 29 3 H 1S 0.00000 0.00000 0.00622 -0.01835 0.00246 + 30 2S 0.00000 0.00000 0.00240 -0.01433 -0.00284 + 31 3PX 0.00000 0.00000 0.00042 0.00003 0.00012 + 32 3PY 0.00000 0.00000 0.00022 0.00057 0.00101 + 33 3PZ -0.00004 -0.00051 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.23036 + 17 3S 0.24318 0.28008 + 18 4PX 0.00455 0.00668 0.41655 + 19 4PY -0.04507 -0.12861 0.00721 0.30991 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.26773 + 21 5PX 0.00471 0.00668 0.31123 0.01235 0.00000 + 22 5PY -0.04625 -0.09149 0.00943 0.17175 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18219 + 24 6D 0 -0.00124 0.00103 -0.00037 -0.00849 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01575 + 27 6D+2 -0.00175 0.00247 -0.00032 -0.01544 0.00000 + 28 6D-2 -0.00022 -0.00040 0.01294 -0.00031 0.00000 + 29 3 H 1S -0.00601 -0.00072 0.07317 -0.01350 0.00000 + 30 2S 0.00711 0.01587 0.08346 -0.01623 0.00000 + 31 3PX -0.00032 -0.00051 -0.00405 -0.00140 0.00000 + 32 3PY -0.00147 -0.00022 -0.00155 -0.00500 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 + 21 22 23 24 25 + 21 5PX 0.24057 + 22 5PY 0.01299 0.09828 + 23 5PZ 0.00000 0.00000 0.12398 + 24 6D 0 -0.00058 -0.00449 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01072 0.00000 -0.00001 + 27 6D+2 -0.00055 -0.00811 0.00000 0.00047 0.00000 + 28 6D-2 0.00821 -0.00036 0.00000 0.00003 0.00000 + 29 3 H 1S 0.08205 -0.00318 0.00000 -0.00013 0.00000 + 30 2S 0.07894 -0.00430 0.00000 0.00013 0.00000 + 31 3PX -0.00254 -0.00117 0.00000 0.00002 0.00000 + 32 3PY -0.00264 -0.00272 0.00000 0.00019 0.00000 + 33 3PZ 0.00000 0.00000 0.00305 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00093 + 27 6D+2 0.00000 0.00085 + 28 6D-2 0.00000 0.00001 0.00067 + 29 3 H 1S 0.00000 0.00034 -0.00319 0.21797 + 30 2S 0.00000 0.00077 -0.00056 0.09469 0.05788 + 31 3PX 0.00000 0.00001 -0.00026 0.01133 0.00224 + 32 3PY 0.00000 0.00031 0.00023 -0.00953 -0.00385 + 33 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00105 + 32 3PY -0.00051 0.00056 + 33 3PZ 0.00000 0.00000 0.00008 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02948 + 2 2S -0.05963 0.16882 + 3 3S -0.05077 0.10361 0.08742 + 4 4PX 0.00983 -0.02162 -0.01600 0.09827 + 5 4PY 0.00220 -0.01029 0.05945 -0.03701 0.19594 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00257 -0.00300 0.00057 0.03869 -0.00576 + 8 5PY -0.01200 0.02434 0.02635 -0.00486 0.03154 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00157 -0.00533 -0.00164 0.00055 0.00524 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00252 -0.00706 0.00137 -0.00441 0.01881 + 14 6D-2 0.00203 -0.00585 -0.00934 -0.01133 -0.01168 + 15 2 O 1S 0.00715 -0.00926 0.00152 -0.00239 0.02714 + 16 2S -0.01344 0.01508 -0.00096 0.00499 -0.05479 + 17 3S 0.00084 -0.02487 -0.00955 -0.00027 -0.00765 + 18 4PX -0.01653 0.03945 0.05986 0.14388 0.04755 + 19 4PY -0.05005 0.12185 0.01130 0.01948 -0.18412 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.01357 0.03122 0.04468 0.09277 0.03712 + 22 5PY -0.02475 0.05863 0.00207 0.01000 -0.09526 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00172 -0.00394 -0.00054 -0.00038 0.00570 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00309 -0.00745 -0.00122 -0.00089 0.01022 + 28 6D-2 -0.00036 0.00076 0.00153 0.00738 0.00047 + 29 3 H 1S -0.04885 0.10426 0.10010 -0.07330 0.11222 + 30 2S -0.00742 0.01872 0.02751 -0.01280 0.04552 + 31 3PX -0.00493 0.00935 0.00805 -0.00669 0.00748 + 32 3PY 0.00352 -0.00716 -0.00449 0.00373 -0.00065 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.09847 + 7 5PX 0.00000 0.01597 + 8 5PY 0.00000 0.00043 0.00964 + 9 5PZ 0.05475 0.00000 0.00000 0.03045 + 10 6D 0 0.00000 0.00025 0.00023 0.00000 0.00035 + 11 6D+1 -0.00156 0.00000 0.00000 -0.00087 0.00000 + 12 6D-1 -0.01834 0.00000 0.00000 -0.01020 0.00000 + 13 6D+2 0.00000 -0.00128 0.00226 0.00000 0.00078 + 14 6D-2 0.00000 -0.00564 -0.00363 0.00000 -0.00024 + 15 2 O 1S 0.00000 -0.00169 0.00560 0.00000 0.00271 + 16 2S 0.00000 0.00328 -0.01484 0.00000 -0.00510 + 17 3S 0.00000 0.00243 -0.01415 0.00000 -0.00317 + 18 4PX 0.00000 0.06495 0.02230 0.00000 0.00136 + 19 4PY 0.00000 0.00162 -0.00836 0.00000 -0.00664 + 20 4PZ 0.16237 0.00000 0.00000 0.09028 0.00000 + 21 5PX 0.00000 0.04244 0.01649 0.00000 0.00089 + 22 5PY 0.00000 0.00025 -0.00418 0.00000 -0.00295 + 23 5PZ 0.11049 0.00000 0.00000 0.06144 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00000 0.00025 + 25 6D+1 -0.00014 0.00000 0.00000 -0.00008 0.00000 + 26 6D-1 0.00955 0.00000 0.00000 0.00531 0.00000 + 27 6D+2 0.00000 -0.00010 0.00052 0.00000 0.00045 + 28 6D-2 0.00000 0.00317 0.00060 0.00000 0.00006 + 29 3 H 1S 0.00000 -0.02083 0.03287 0.00000 -0.00077 + 30 2S 0.00000 -0.00209 0.01011 0.00000 0.00040 + 31 3PX 0.00000 -0.00205 0.00247 0.00000 -0.00014 + 32 3PY 0.00000 0.00125 -0.00106 0.00000 0.00023 + 33 3PZ 0.00272 0.00000 0.00000 0.00151 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00002 + 12 6D-1 0.00029 0.00342 + 13 6D+2 0.00000 0.00000 0.00232 + 14 6D-2 0.00000 0.00000 -0.00058 0.00332 + 15 2 O 1S 0.00000 0.00000 0.00687 -0.00127 1.04469 + 16 2S 0.00000 0.00000 -0.01302 0.00267 -0.09169 + 17 3S 0.00000 0.00000 -0.00812 0.00146 -0.11756 + 18 4PX 0.00000 0.00000 -0.00041 -0.03054 0.00255 + 19 4PY 0.00000 0.00000 -0.01799 0.00696 0.02131 + 20 4PZ -0.00258 -0.03025 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00011 -0.02065 0.00248 + 22 5PY 0.00000 0.00000 -0.00832 0.00396 0.01982 + 23 5PZ -0.00175 -0.02058 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00065 -0.00023 0.00039 + 25 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000 + 26 6D-1 -0.00015 -0.00178 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00117 -0.00036 0.00075 + 28 6D-2 0.00000 0.00000 -0.00014 -0.00130 0.00003 + 29 3 H 1S 0.00000 0.00000 0.00725 -0.00492 0.00580 + 30 2S 0.00000 0.00000 0.00324 -0.00336 -0.00012 + 31 3PX 0.00000 0.00000 0.00041 -0.00018 0.00007 + 32 3PY 0.00000 0.00000 0.00017 -0.00011 0.00084 + 33 3PZ -0.00004 -0.00051 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22930 + 17 3S 0.24197 0.27871 + 18 4PX -0.00613 -0.00547 0.30894 + 19 4PY -0.04791 -0.13184 -0.02134 0.30234 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.26773 + 21 5PX -0.00573 -0.00520 0.20603 -0.01556 0.00000 + 22 5PY -0.04863 -0.09420 -0.01457 0.16538 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18219 + 24 6D 0 -0.00112 0.00117 0.00085 -0.00817 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01575 + 27 6D+2 -0.00163 0.00261 0.00098 -0.01510 0.00000 + 28 6D-2 -0.00012 -0.00028 0.01399 -0.00002 0.00000 + 29 3 H 1S -0.01437 -0.01023 -0.01107 -0.03585 0.00000 + 30 2S 0.00028 0.00811 0.01464 -0.03449 0.00000 + 31 3PX -0.00020 -0.00036 -0.00276 -0.00105 0.00000 + 32 3PY -0.00105 0.00026 0.00271 -0.00387 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 + 21 22 23 24 25 + 21 5PX 0.13773 + 22 5PY -0.01046 0.09293 + 23 5PZ 0.00000 0.00000 0.12398 + 24 6D 0 0.00061 -0.00422 0.00000 0.00025 + 25 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01072 0.00000 -0.00001 + 27 6D+2 0.00071 -0.00782 0.00000 0.00045 0.00000 + 28 6D-2 0.00925 -0.00012 0.00000 0.00001 0.00000 + 29 3 H 1S -0.00029 -0.02196 0.00000 0.00082 0.00000 + 30 2S 0.01166 -0.01965 0.00000 0.00091 0.00000 + 31 3PX -0.00127 -0.00088 0.00000 0.00000 0.00000 + 32 3PY 0.00153 -0.00177 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 0.00305 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00093 + 27 6D+2 0.00000 0.00083 + 28 6D-2 0.00000 0.00000 0.00066 + 29 3 H 1S 0.00000 0.00135 -0.00236 0.15203 + 30 2S 0.00000 0.00160 0.00012 0.04081 0.01386 + 31 3PX 0.00000 -0.00001 -0.00027 0.01234 0.00307 + 32 3PY 0.00000 0.00026 0.00019 -0.00620 -0.00112 + 33 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00103 + 32 3PY -0.00056 0.00039 + 33 3PZ 0.00000 0.00000 0.00008 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06573 + 2 2S -0.02785 0.37465 + 3 3S -0.02542 0.24062 0.41057 + 4 4PX 0.00000 0.00000 0.00000 0.38743 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44255 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10970 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05107 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00042 0.00050 0.00000 -0.00296 + 16 2S -0.00026 0.00457 -0.00530 0.00000 0.03467 + 17 3S 0.00032 -0.02174 -0.02053 0.00000 0.00850 + 18 4PX 0.00000 0.00000 0.00000 0.01444 0.00000 + 19 4PY -0.00219 0.04880 -0.00274 0.00000 0.11195 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.01364 0.00000 + 22 5PY -0.00690 0.06080 -0.01543 0.00000 0.05430 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00008 0.00068 -0.00002 0.00000 0.00134 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00025 0.00231 0.00002 0.00000 0.00405 + 28 6D-2 0.00000 0.00000 0.00000 0.00283 0.00000 + 29 3 H 1S -0.00354 0.04995 0.03342 0.08015 0.03486 + 30 2S 0.00021 -0.00134 -0.03375 0.02041 0.00515 + 31 3PX -0.00072 0.00618 0.00363 0.00255 0.00449 + 32 3PY -0.00028 0.00254 0.00036 0.00372 0.00001 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.19694 + 7 5PX 0.00000 0.11954 + 8 5PY 0.00000 0.00000 0.04096 + 9 5PZ 0.05812 0.00000 0.00000 0.06089 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00075 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00120 0.00000 -0.00033 + 16 2S 0.00000 0.00000 0.01545 0.00000 0.00223 + 17 3S 0.00000 0.00000 0.02165 0.00000 0.00093 + 18 4PX 0.00000 0.00505 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00147 0.00000 0.00185 + 20 4PZ 0.03245 0.00000 0.00000 0.02782 0.00000 + 21 5PX 0.00000 -0.00555 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00036 0.00000 -0.00013 + 23 5PZ 0.06635 0.00000 0.00000 0.06794 0.00000 + 24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00334 0.00000 0.00000 0.00096 0.00000 + 27 6D+2 0.00000 0.00000 -0.00005 0.00000 -0.00002 + 28 6D-2 0.00000 0.00066 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.05493 0.00881 0.00000 0.00066 + 30 2S 0.00000 0.02964 -0.00322 0.00000 0.00003 + 31 3PX 0.00000 -0.00018 0.00082 0.00000 0.00002 + 32 3PY 0.00000 0.00094 -0.00004 0.00000 0.00003 + 33 3PZ 0.00109 0.00000 0.00000 0.00085 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00005 + 12 6D-1 0.00000 0.00683 + 13 6D+2 0.00000 0.00000 0.00465 + 14 6D-2 0.00000 0.00000 0.00000 0.00937 + 15 2 O 1S 0.00000 0.00000 -0.00142 0.00000 2.08955 + 16 2S 0.00000 0.00000 0.00971 0.00000 -0.04139 + 17 3S 0.00000 0.00000 0.00400 0.00000 -0.04331 + 18 4PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 19 4PY 0.00000 0.00000 0.00839 0.00000 0.00000 + 20 4PZ 0.00000 0.01636 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.02228 0.00000 + 22 5PY 0.00000 0.00000 -0.00061 0.00000 0.00000 + 23 5PZ 0.00000 0.01579 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00117 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00021 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00080 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00173 0.00742 0.00000 + 30 2S 0.00000 0.00000 0.00015 0.00116 -0.00005 + 31 3PX 0.00000 0.00000 -0.00014 0.00004 0.00000 + 32 3PY 0.00000 0.00000 -0.00014 -0.00002 0.00000 + 33 3PZ 0.00003 -0.00024 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.45966 + 17 3S 0.38435 0.55878 + 18 4PX 0.00000 0.00000 0.72550 + 19 4PY 0.00000 0.00000 0.00000 0.61225 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53546 + 21 5PX 0.00000 0.00000 0.25929 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.16899 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18265 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00016 -0.00064 -0.00037 -0.00056 0.00000 + 30 2S 0.00075 0.00571 -0.00286 -0.00286 0.00000 + 31 3PX 0.00000 -0.00003 0.00001 -0.00002 0.00000 + 32 3PY 0.00002 0.00000 0.00001 0.00010 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 22 23 24 25 + 21 5PX 0.37830 + 22 5PY 0.00000 0.19120 + 23 5PZ 0.00000 0.00000 0.24795 + 24 6D 0 0.00000 0.00000 0.00000 0.00051 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00638 -0.00379 0.00000 -0.00001 0.00000 + 30 2S -0.01309 -0.00669 0.00000 -0.00002 0.00000 + 31 3PX 0.00004 -0.00019 0.00000 0.00000 0.00000 + 32 3PY -0.00010 0.00065 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00024 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00185 + 27 6D+2 0.00000 0.00168 + 28 6D-2 0.00000 0.00000 0.00133 + 29 3 H 1S 0.00000 -0.00001 0.00007 0.37000 + 30 2S 0.00000 -0.00004 0.00001 0.09280 0.07174 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00208 + 32 3PY 0.00000 0.00095 + 33 3PZ 0.00000 0.00000 0.00015 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99878 0.99950 0.99928 0.00022 + 2 2S 0.73975 0.39899 0.34075 0.05824 + 3 3S 0.58595 0.36121 0.22474 0.13647 + 4 4PX 0.63488 0.44509 0.18979 0.25530 + 5 4PY 0.74999 0.40807 0.34192 0.06616 + 6 4PZ 0.35830 0.17915 0.17915 0.00000 + 7 5PX 0.31475 0.23376 0.08098 0.15278 + 8 5PY 0.13533 0.07983 0.05550 0.02433 + 9 5PZ 0.21657 0.10829 0.10829 0.00000 + 10 6D 0 0.00608 0.00335 0.00273 0.00061 + 11 6D+1 0.00008 0.00004 0.00004 0.00000 + 12 6D-1 0.03991 0.01996 0.01996 0.00000 + 13 6D+2 0.02651 0.01325 0.01326 -0.00001 + 14 6D-2 0.06220 0.04044 0.02176 0.01868 + 15 2 O 1S 1.99899 0.99950 0.99949 0.00001 + 16 2S 0.86430 0.43275 0.43155 0.00121 + 17 3S 0.89800 0.44838 0.44962 -0.00124 + 18 4PX 1.02222 0.57770 0.44453 0.13317 + 19 4PY 0.94544 0.47732 0.46812 0.00920 + 20 4PZ 0.79475 0.39737 0.39737 0.00000 + 21 5PX 0.64843 0.34968 0.29875 0.05093 + 22 5PY 0.44184 0.21845 0.22338 -0.00493 + 23 5PZ 0.58092 0.29046 0.29046 0.00000 + 24 6D 0 0.00243 0.00122 0.00121 0.00001 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00733 0.00367 0.00367 0.00000 + 27 6D+2 0.00791 0.00395 0.00396 0.00000 + 28 6D-2 0.00571 0.00301 0.00270 0.00031 + 29 3 H 1S 0.71933 0.39999 0.31934 0.08065 + 30 2S 0.16385 0.09004 0.07381 0.01623 + 31 3PX 0.01859 0.00958 0.00901 0.00058 + 32 3PY 0.00876 0.00493 0.00383 0.00110 + 33 3PZ 0.00213 0.00107 0.00107 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.933399 0.623304 0.312384 + 2 O 0.623304 7.625184 -0.030235 + 3 H 0.312384 -0.030235 0.630511 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.934238 -0.143411 -0.078052 + 2 O -0.143411 0.339398 -0.007323 + 3 H -0.078052 -0.007323 0.183936 + Mulliken charges and spin densities: + 1 2 + 1 C 0.130914 0.712775 + 2 O -0.218253 0.188664 + 3 H 0.087339 0.098561 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.218253 0.811336 + 2 O -0.218253 0.188664 + Electronic spatial extent (au): = 50.1414 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.8754 Y= 1.9327 Z= 0.0000 Tot= 2.1217 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.1465 YY= -11.2112 ZZ= -10.7590 + XY= -0.9619 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1076 YY= -0.1723 ZZ= 0.2799 + XY= -0.9619 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.1125 YYY= -1.7396 ZZZ= 0.0000 XYY= -1.5288 + XXY= -0.4635 XXZ= 0.0000 XZZ= -0.1183 YZZ= -0.7225 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -13.6203 YYYY= -37.7737 ZZZZ= -8.8837 XXXY= 1.0907 + XXXZ= 0.0000 YYYX= 0.3355 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1657 XXZZ= -3.8863 YYZZ= -7.7238 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6976 + N-N= 2.648830242808D+01 E-N=-3.200885250085D+02 KE= 1.131060699424D+02 + Symmetry A' KE= 1.094061927242D+02 + Symmetry A" KE= 3.699877218225D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.616591 29.203545 + 2 O -11.361128 16.036120 + 3 O -1.458012 2.786709 + 4 O -0.851293 1.830194 + 5 O -0.703531 1.986848 + 6 O -0.639706 1.849939 + 7 O -0.574613 2.009614 + 8 O -0.374632 1.700132 + 9 V 0.128658 1.468463 + 10 V 0.203414 0.698988 + 11 V 0.363331 0.992642 + 12 V 0.630823 1.737816 + 13 V 0.665532 2.065216 + 14 V 0.694782 1.762526 + 15 V 0.877676 2.142792 + 16 V 0.953491 3.182460 + 17 V 1.080059 2.435149 + 18 V 1.201961 1.950972 + 19 V 1.245530 3.184610 + 20 V 1.268474 3.357486 + 21 V 1.324542 2.067558 + 22 V 1.474125 2.352267 + 23 V 1.738801 2.737074 + 24 V 1.834109 2.990351 + 25 V 1.941796 2.545781 + 26 V 1.961972 3.867538 + 27 V 2.428609 4.586401 + 28 V 2.586066 4.161207 + 29 V 2.986004 4.211269 + 30 V 3.033475 4.328210 + 31 V 3.422002 4.729417 + 32 V 3.556123 4.837868 + 33 V 3.844883 5.709290 + Total kinetic energy from orbitals= 1.148062021824D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.38165 429.04211 153.09289 143.11304 + 2 O(17) 0.02372 -14.37931 -5.13090 -4.79642 + 3 H(1) 0.05168 231.02005 82.43370 77.05999 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.473122 -0.113961 -0.359161 + 2 Atom 0.807861 -0.326839 -0.481022 + 3 Atom 0.027086 0.007677 -0.034763 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.430570 0.000000 0.000000 + 2 Atom 0.349791 0.000000 0.000000 + 3 Atom -0.033137 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3592 -48.196 -17.198 -16.076 0.0000 0.0000 1.0000 + 1 C(13) Bbb -0.3415 -45.830 -16.353 -15.287 -0.4673 0.8841 0.0000 + Bcc 0.7007 94.026 33.551 31.364 0.8841 0.4673 0.0000 + + Baa -0.4810 34.806 12.420 11.610 0.0000 0.0000 1.0000 + 2 O(17) Bbb -0.4260 30.825 10.999 10.282 -0.2727 0.9621 0.0000 + Bcc 0.9070 -65.632 -23.419 -21.892 0.9621 0.2727 0.0000 + + Baa -0.0348 -18.548 -6.618 -6.187 0.0000 0.0000 1.0000 + 3 H(1) Bbb -0.0171 -9.149 -3.265 -3.052 0.5996 0.8003 0.0000 + Bcc 0.0519 27.697 9.883 9.239 0.8003 -0.5996 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1O1(2)\LOOS\25-Mar-20 + 19\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\ + H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF= + -113.2535259\MP2=-113.5555146\MP3=-113.5559381\PUHF=-113.2535259\PMP2- + 0=-113.5555146\MP4SDQ=-113.5665396\CCSD=-113.5653078\CCSD(T)=-113.5759 + 512\RMSD=8.970e-09\PG=CS [SG(C1H1O1)]\\@ + + + I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN + THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. + I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. + -- ALBERT EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 9.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:28 2019. diff --git a/Ref/Molecules/g09/HCl.inp b/Ref/Molecules/g09/HCl.inp deleted file mode 100644 index 29aeb9e..0000000 --- a/Ref/Molecules/g09/HCl.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Cl -H,1,R - -R=1.28367324 diff --git a/Ref/Molecules/g09/HCl.out b/Ref/Molecules/g09/HCl.out new file mode 100644 index 0000000..afdcb51 --- /dev/null +++ b/Ref/Molecules/g09/HCl.out @@ -0,0 +1,1054 @@ + Entering Gaussian System, Link 0=g09 + Input=HCl.inp + Output=HCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39920.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39921. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:29 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + H 1 R + Variables: + R 1.28367 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 1 + AtmWgt= 34.9688527 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 2.7928460 + AtZNuc= 17.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.283673 + --------------------------------------------------------------------- + Stoichiometry ClH + Framework group C*V[C*(HCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.071315 + 2 1 0 0.000000 0.000000 -1.212358 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 + Leave Link 202 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 55 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.134766159317 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.134766159317 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.134766159317 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.134766159317 + 0.6000000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.291024708397 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.291024708397 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.291024708397 + 0.7270000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 12 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + 23 basis functions, 78 primitive gaussians, 24 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 7.0080237444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 1.01D-01 NBF= 12 1 5 5 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5 + Leave Link 302 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -459.639854014877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=902790. + IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451 + LenX= 33510451 LenY= 33509434 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -460.078333243988 + DIIS: error= 4.58D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.078333243988 IErMin= 1 ErrMin= 4.58D-02 + ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 3.93D-02 + IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.610 Goal= None Shift= 0.000 + GapD= 0.610 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.53D-03 MaxDP=3.29D-02 OVMax= 2.44D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -460.089140326478 Delta-E= -0.010807082490 Rises=F Damp=F + DIIS: error= 2.52D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.089140326478 IErMin= 2 ErrMin= 2.52D-03 + ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 3.93D-02 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 + Coeff-Com: -0.323D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.314D-01 0.103D+01 + Gap= 0.621 Goal= None Shift= 0.000 + RMSDP=8.73D-04 MaxDP=7.49D-03 DE=-1.08D-02 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -460.089394965952 Delta-E= -0.000254639474 Rises=F Damp=F + DIIS: error= 7.60D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.089394965952 IErMin= 3 ErrMin= 7.60D-04 + ErrMax= 7.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.65D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03 + Coeff-Com: -0.487D-02 0.156D+00 0.849D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.483D-02 0.155D+00 0.850D+00 + Gap= 0.617 Goal= None Shift= 0.000 + RMSDP=2.11D-04 MaxDP=1.96D-03 DE=-2.55D-04 OVMax= 2.18D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -460.089420372044 Delta-E= -0.000025406092 Rises=F Damp=F + DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.089420372044 IErMin= 4 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.06D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 + Coeff-Com: 0.224D-02-0.961D-01-0.175D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.223D-02-0.958D-01-0.175D+00 0.127D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=6.85D-05 MaxDP=4.50D-04 DE=-2.54D-05 OVMax= 7.44D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -460.089423360582 Delta-E= -0.000002988538 Rises=F Damp=F + DIIS: error= 3.28D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.089423360582 IErMin= 5 ErrMin= 3.28D-05 + ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01 + Coeff: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=8.06D-05 DE=-2.99D-06 OVMax= 1.55D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -460.089423418923 Delta-E= -0.000000058341 Rises=F Damp=F + DIIS: error= 6.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.089423418923 IErMin= 6 ErrMin= 6.17D-06 + ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 2.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01 + Coeff: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=2.61D-06 MaxDP=1.65D-05 DE=-5.83D-08 OVMax= 2.38D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -460.089423420815 Delta-E= -0.000000001892 Rises=F Damp=F + DIIS: error= 7.78D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.089423420815 IErMin= 7 ErrMin= 7.78D-07 + ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 8.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01 + Coeff-Com: 0.100D+01 + Coeff: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01 + Coeff: 0.100D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=3.74D-07 MaxDP=2.34D-06 DE=-1.89D-09 OVMax= 3.51D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -460.089423420852 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.089423420852 IErMin= 8 ErrMin= 1.35D-07 + ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01 + Coeff-Com: -0.211D+00 0.123D+01 + Coeff: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01 + Coeff: -0.211D+00 0.123D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=4.59D-08 MaxDP=5.34D-07 DE=-3.71D-11 OVMax= 4.49D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -460.089423420853 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.089423420853 IErMin= 9 ErrMin= 1.73D-08 + ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-15 BMatP= 3.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02 + Coeff-Com: 0.302D-01-0.277D+00 0.124D+01 + Coeff: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02 + Coeff: 0.302D-01-0.277D+00 0.124D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=6.40D-09 MaxDP=5.13D-08 DE=-7.96D-13 OVMax= 6.05D-08 + + SCF Done: E(ROHF) = -460.089423421 A.U. after 9 cycles + NFock= 9 Conv=0.64D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.600745047357D+02 PE=-1.109891671946D+03 EE= 1.827197200450D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.42D-04 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.42D-04 + Range of M.O.s used for correlation: 6 23 + NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 + Singles contribution to E2= -0.6804843195D-16 + Leave Link 801 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33370499 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 21600 LenRXY= 21600 + NonZer= 23544 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744923 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33370499 + LASXX= 2427 LTotXX= 2427 LenRXX= 21600 + LTotAB= 1937 MaxLAS= 21600 LenRXY= 1937 + NonZer= 23544 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744433 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6618785958D-02 E2= -0.1824441651D-01 + alpha-beta T2 = 0.3926965415D-01 E2= -0.1099121420D+00 + beta-beta T2 = 0.6618785958D-02 E2= -0.1824441651D-01 + ANorm= 0.1025917748D+01 + E2 = -0.1464009751D+00 EUMP2 = -0.46023582439591D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.46008942342D+03 E(PMP2)= -0.46023582440D+03 + Leave Link 804 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.18171873D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0367041D-02 conv= 1.00D-05. + RLE energy= -0.1438541981 + E3= -0.15580008D-01 EROMP3= -0.46025140440D+03 + E4(SDQ)= -0.73435535D-03 ROMP4(SDQ)= -0.46025213876D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14380911 E(Corr)= -460.23323253 + NORM(A)= 0.10249813D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3678833D-01 conv= 1.00D-05. + RLE energy= -0.1464892728 + DE(Corr)= -0.15917737 E(CORR)= -460.24860079 Delta=-1.54D-02 + NORM(A)= 0.10259108D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1874540D-01 conv= 1.00D-05. + RLE energy= -0.1522241882 + DE(Corr)= -0.15963145 E(CORR)= -460.24905487 Delta=-4.54D-04 + NORM(A)= 0.10281473D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.7159094D-02 conv= 1.00D-05. + RLE energy= -0.1605821410 + DE(Corr)= -0.16076702 E(CORR)= -460.25019045 Delta=-1.14D-03 + NORM(A)= 0.10318176D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6272069D-02 conv= 1.00D-05. + RLE energy= -0.1628808135 + DE(Corr)= -0.16240095 E(CORR)= -460.25182437 Delta=-1.63D-03 + NORM(A)= 0.10329141D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4537883D-04 conv= 1.00D-05. + RLE energy= -0.1628284422 + DE(Corr)= -0.16283975 E(CORR)= -460.25226317 Delta=-4.39D-04 + NORM(A)= 0.10328900D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.7209305D-05 conv= 1.00D-05. + RLE energy= -0.1628307459 + DE(Corr)= -0.16283007 E(CORR)= -460.25225349 Delta= 9.68D-06 + NORM(A)= 0.10328914D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.5416275D-06 conv= 1.00D-05. + RLE energy= -0.1628306476 + DE(Corr)= -0.16283065 E(CORR)= -460.25225407 Delta=-5.79D-07 + NORM(A)= 0.10328913D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3976633D-06 conv= 1.00D-05. + RLE energy= -0.1628305843 + DE(Corr)= -0.16283060 E(CORR)= -460.25225402 Delta= 5.00D-08 + NORM(A)= 0.10328913D+01 + CI/CC converged in 9 iterations to DelEn= 5.00D-08 Conv= 1.00D-07 ErrA1= 2.40D-06 Conv= 1.00D-05 + Largest amplitude= 4.77D-02 + Time for triples= 1.37 seconds. + T4(CCSD)= -0.23799385D-02 + T5(CCSD)= 0.21960677D-04 + CCSD(T)= -0.46025461199D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312 + Alpha occ. eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 + Alpha virt. eigenvalues -- 0.14673 0.49538 0.75114 0.75114 0.75572 + Alpha virt. eigenvalues -- 0.88016 0.88016 0.96802 0.98128 0.98128 + Alpha virt. eigenvalues -- 1.34375 1.70237 1.70237 2.40941 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312 + 1 1 Cl 1S 1.00143 -0.27922 -0.00155 0.00000 0.00000 + 2 2S -0.00498 1.03658 0.00569 0.00000 0.00000 + 3 3S 0.00080 0.03553 -0.00082 0.00000 0.00000 + 4 4S -0.00050 -0.01129 0.00027 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99973 + 6 5PY 0.00000 0.00000 0.00000 0.99973 0.00000 + 7 5PZ -0.00005 -0.00495 0.99912 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00046 + 9 6PY 0.00000 0.00000 0.00000 0.00046 0.00000 + 10 6PZ -0.00003 -0.00169 0.00223 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00131 + 12 7PY 0.00000 0.00000 0.00000 0.00131 0.00000 + 13 7PZ 0.00006 0.00157 0.00069 0.00000 0.00000 + 14 8D 0 0.00002 0.00063 -0.00029 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00023 + 16 8D-1 0.00000 0.00000 0.00000 -0.00023 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00003 -0.00065 -0.00065 0.00000 0.00000 + 20 2S 0.00012 0.00255 0.00025 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 + 22 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 23 3PZ -0.00005 -0.00104 -0.00031 0.00000 0.00000 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 0.14673 + 1 1 Cl 1S 0.07947 0.02334 0.00000 0.00000 -0.02000 + 2 2S -0.28676 -0.09152 0.00000 0.00000 0.12655 + 3 3S 0.47654 0.13942 0.00000 0.00000 -0.05422 + 4 4S 0.49454 0.28226 0.00000 0.00000 -0.93294 + 5 5PX 0.00000 0.00000 -0.26535 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.26535 0.00000 + 7 5PZ 0.03211 -0.21767 0.00000 0.00000 -0.12401 + 8 6PX 0.00000 0.00000 0.64351 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.64351 0.00000 + 10 6PZ -0.06106 0.50433 0.00000 0.00000 0.28608 + 11 7PX 0.00000 0.00000 0.49768 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.49768 0.00000 + 13 7PZ -0.01101 0.27910 0.00000 0.00000 0.84049 + 14 8D 0 0.01367 -0.05620 0.00000 0.00000 0.04124 + 15 8D+1 0.00000 0.00000 -0.01594 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.01594 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18170 -0.37335 0.00000 0.00000 0.19646 + 20 2S 0.01668 -0.10604 0.00000 0.00000 1.51888 + 21 3PX 0.00000 0.00000 0.02347 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.02347 0.00000 + 23 3PZ 0.02984 -0.03329 0.00000 0.00000 0.00574 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.49538 0.75114 0.75114 0.75572 0.88016 + 1 1 Cl 1S -0.00187 0.00000 0.00000 -0.04226 0.00000 + 2 2S 0.03030 0.00000 0.00000 -0.04428 0.00000 + 3 3S 0.02412 0.00000 0.00000 -0.59888 0.00000 + 4 4S 0.09053 0.00000 0.00000 0.28894 0.00000 + 5 5PX 0.00000 -0.30301 0.00000 0.00000 -0.01874 + 6 5PY 0.00000 0.00000 -0.30301 0.00000 0.00000 + 7 5PZ -0.02750 0.00000 0.00000 0.27918 0.00000 + 8 6PX 0.00000 1.20547 0.00000 0.00000 0.05240 + 9 6PY 0.00000 0.00000 1.20547 0.00000 0.00000 + 10 6PZ -0.00077 0.00000 0.00000 -1.08982 0.00000 + 11 7PX 0.00000 -1.19327 0.00000 0.00000 0.05840 + 12 7PY 0.00000 0.00000 -1.19327 0.00000 0.00000 + 13 7PZ 0.40136 0.00000 0.00000 1.28070 0.00000 + 14 8D 0 0.37766 0.00000 0.00000 -0.10044 0.00000 + 15 8D+1 0.00000 -0.01896 0.00000 0.00000 0.85870 + 16 8D-1 0.00000 0.00000 -0.01896 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 1.02129 0.00000 0.00000 -0.13417 0.00000 + 20 2S -0.90188 0.00000 0.00000 0.57836 0.00000 + 21 3PX 0.00000 0.01796 0.00000 0.00000 -0.32261 + 22 3PY 0.00000 0.00000 0.01796 0.00000 0.00000 + 23 3PZ -0.04068 0.00000 0.00000 0.15906 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.88016 0.96802 0.98128 0.98128 1.34375 + 1 1 Cl 1S 0.00000 -0.11227 0.00000 0.00000 -0.04114 + 2 2S 0.00000 -0.30759 0.00000 0.00000 -0.15424 + 3 3S 0.00000 -1.85323 0.00000 0.00000 -0.74963 + 4 4S 0.00000 2.62639 0.00000 0.00000 1.04648 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.01874 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.09742 0.00000 0.00000 -0.04895 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.05240 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.39454 0.00000 0.00000 0.28800 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.05840 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.91610 0.00000 0.00000 -0.74569 + 14 8D 0 0.00000 -0.13917 0.00000 0.00000 0.89190 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.85870 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 + 18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.23647 0.00000 0.00000 -0.91391 + 20 2S 0.00000 -1.29940 0.00000 0.00000 -0.05325 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.32261 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 -0.23635 0.00000 0.00000 0.22198 + 21 22 23 + V V V + Eigenvalues -- 1.70237 1.70237 2.40941 + 1 1 Cl 1S 0.00000 0.00000 -0.01320 + 2 2S 0.00000 0.00000 0.15030 + 3 3S 0.00000 0.00000 0.00741 + 4 4S 0.00000 0.00000 -1.16855 + 5 5PX 0.01575 0.00000 0.00000 + 6 5PY 0.00000 0.01575 0.00000 + 7 5PZ 0.00000 0.00000 -0.18391 + 8 6PX -0.02020 0.00000 0.00000 + 9 6PY 0.00000 -0.02020 0.00000 + 10 6PZ 0.00000 0.00000 0.87028 + 11 7PX -0.24479 0.00000 0.00000 + 12 7PY 0.00000 -0.24479 0.00000 + 13 7PZ 0.00000 0.00000 0.51807 + 14 8D 0 0.00000 0.00000 -0.95035 + 15 8D+1 0.60261 0.00000 0.00000 + 16 8D-1 0.00000 0.60261 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.91896 + 20 2S 0.00000 0.00000 0.61603 + 21 3PX 1.03135 0.00000 0.00000 + 22 3PY 0.00000 1.03135 0.00000 + 23 3PZ 0.00000 0.00000 1.51500 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08769 + 2 2S -0.31936 1.16515 + 3 3S 0.03201 -0.11260 0.24780 + 4 4S 0.04854 -0.17934 0.27462 0.32437 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000 + 14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000 + 20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000 + 6 7 8 9 10 + 6 5PY 1.06986 + 7 5PZ 0.00000 1.04668 + 8 6PX 0.00000 0.00000 0.41410 + 9 6PY -0.17030 0.00000 0.00000 0.41410 + 10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809 + 11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000 + 12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000 + 13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143 + 14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918 + 15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000 + 16 8D-1 0.00400 0.00000 0.00000 -0.01026 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939 + 20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450 + 21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000 + 22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000 + 23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861 + 11 12 13 14 15 + 11 7PX 0.24769 + 12 7PY 0.00000 0.24769 + 13 7PZ 0.00000 0.00000 0.07802 + 14 8D 0 0.00000 0.00000 -0.01584 0.00335 + 15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025 + 16 8D-1 0.00000 -0.00793 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000 + 20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000 + 21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037 + 22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00025 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.17241 + 20 2S 0.00000 0.00000 0.00000 0.04262 0.01153 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402 + 21 22 23 + 21 3PX 0.00055 + 22 3PY 0.00000 0.00055 + 23 3PZ 0.00000 0.00000 0.00200 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08769 + 2 2S -0.31936 1.16515 + 3 3S 0.03201 -0.11260 0.24780 + 4 4S 0.04854 -0.17934 0.27462 0.32437 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000 + 14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000 + 20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000 + 6 7 8 9 10 + 6 5PY 1.06986 + 7 5PZ 0.00000 1.04668 + 8 6PX 0.00000 0.00000 0.41410 + 9 6PY -0.17030 0.00000 0.00000 0.41410 + 10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809 + 11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000 + 12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000 + 13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143 + 14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918 + 15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000 + 16 8D-1 0.00400 0.00000 0.00000 -0.01026 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939 + 20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450 + 21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000 + 22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000 + 23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861 + 11 12 13 14 15 + 11 7PX 0.24769 + 12 7PY 0.00000 0.24769 + 13 7PZ 0.00000 0.00000 0.07802 + 14 8D 0 0.00000 0.00000 -0.01584 0.00335 + 15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025 + 16 8D-1 0.00000 -0.00793 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000 + 20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000 + 21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037 + 22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00025 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.17241 + 20 2S 0.00000 0.00000 0.00000 0.04262 0.01153 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402 + 21 22 23 + 21 3PX 0.00055 + 22 3PY 0.00000 0.00055 + 23 3PZ 0.00000 0.00000 0.00200 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17538 + 2 2S -0.17644 2.33030 + 3 3S -0.00336 -0.03727 0.49559 + 4 4S 0.00450 -0.11033 0.46333 0.64873 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.13972 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11587 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02342 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00159 0.01600 -0.01122 0.00000 + 20 2S -0.00006 0.00170 -0.00546 -0.02685 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00003 -0.00091 0.00582 0.00280 0.00000 + 6 7 8 9 10 + 6 5PY 2.13972 + 7 5PZ 0.00000 2.09336 + 8 6PX 0.00000 0.00000 0.82820 + 9 6PY -0.11587 0.00000 0.00000 0.82820 + 10 6PZ 0.00000 -0.07450 0.00000 0.00000 0.51618 + 11 7PX 0.00000 0.00000 0.39672 0.00000 0.00000 + 12 7PY -0.02342 0.00000 0.00000 0.39672 0.00000 + 13 7PZ 0.00000 -0.01082 0.00000 0.00000 0.17520 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 -0.00612 0.00000 0.00000 0.13163 + 20 2S 0.00000 -0.00132 0.00000 0.00000 0.02566 + 21 3PX 0.00000 0.00000 0.00443 0.00000 0.00000 + 22 3PY -0.00016 0.00000 0.00000 0.00443 0.00000 + 23 3PZ 0.00000 -0.00114 0.00000 0.00000 0.01493 + 11 12 13 14 15 + 11 7PX 0.49537 + 12 7PY 0.00000 0.49537 + 13 7PZ 0.00000 0.00000 0.15604 + 14 8D 0 0.00000 0.00000 0.00000 0.00669 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00051 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.11735 0.01520 0.00000 + 20 2S 0.00000 0.00000 0.03267 0.00103 0.00000 + 21 3PX 0.00561 0.00000 0.00000 0.00000 0.00022 + 22 3PY 0.00000 0.00561 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00258 0.00145 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00051 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.34482 + 20 2S 0.00000 0.00000 0.00000 0.05838 0.02306 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00022 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 3PX 0.00110 + 22 3PY 0.00000 0.00110 + 23 3PZ 0.00000 0.00000 0.00400 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000 + 2 2S 2.00547 1.00274 1.00274 0.00000 + 3 3S 0.93465 0.46733 0.46733 0.00000 + 4 4S 0.97096 0.48548 0.48548 0.00000 + 5 5PX 2.00028 1.00014 1.00014 0.00000 + 6 5PY 2.00028 1.00014 1.00014 0.00000 + 7 5PZ 1.99945 0.99973 0.99973 0.00000 + 8 6PX 1.11349 0.55674 0.55674 0.00000 + 9 6PY 1.11349 0.55674 0.55674 0.00000 + 10 6PZ 0.78910 0.39455 0.39455 0.00000 + 11 7PX 0.87429 0.43715 0.43715 0.00000 + 12 7PY 0.87429 0.43715 0.43715 0.00000 + 13 7PZ 0.47302 0.23651 0.23651 0.00000 + 14 8D 0 0.02437 0.01218 0.01218 0.00000 + 15 8D+1 0.00073 0.00036 0.00036 0.00000 + 16 8D-1 0.00073 0.00036 0.00036 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.66451 0.33226 0.33226 0.00000 + 20 2S 0.10881 0.05440 0.05440 0.00000 + 21 3PX 0.01121 0.00560 0.00560 0.00000 + 22 3PY 0.01121 0.00560 0.00560 0.00000 + 23 3PZ 0.02956 0.01478 0.01478 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.840226 0.334472 + 2 H 0.334472 0.490830 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl -0.174698 0.000000 + 2 H 0.174698 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 33.7252 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.4245 Tot= 1.4245 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.8468 YY= -13.8468 ZZ= -10.1929 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2180 YY= -1.2180 ZZ= 2.4359 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9597 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2649 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2649 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.0090 YYYY= -15.0090 ZZZZ= -12.9665 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0030 XXZZ= -5.4275 YYZZ= -5.4275 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.008023744446D+00 E-N=-1.109891672081D+03 KE= 4.600745047357D+02 + Symmetry A1 KE= 3.685721041834D+02 + Symmetry A2 KE=-4.127521898108D-51 + Symmetry B1 KE= 4.575120027617D+01 + Symmetry B2 KE= 4.575120027617D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.843658 137.133329 + 2 O -10.568884 21.787401 + 3 O -8.036820 20.627576 + 4 O -8.033117 20.649780 + 5 O -8.033117 20.649780 + 6 O -1.111923 2.801726 + 7 O -0.618853 1.936021 + 8 O -0.471245 2.225820 + 9 O -0.471245 2.225820 + 10 V 0.146727 1.036881 + 11 V 0.495375 1.277884 + 12 V 0.751136 3.198125 + 13 V 0.751136 3.198125 + 14 V 0.755721 3.301898 + 15 V 0.880158 1.913148 + 16 V 0.880158 1.913148 + 17 V 0.968019 3.531209 + 18 V 0.981284 2.100000 + 19 V 0.981284 2.100000 + 20 V 1.343754 2.605530 + 21 V 1.702368 2.294414 + 22 V 1.702368 2.294414 + 23 V 2.409410 4.072350 + Total kinetic energy from orbitals= 4.600745047357D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1\LOOS\25-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-460.0894234\MP2=-460.2358244\MP3 + =-460.2514044\PUHF=-460.0894234\PMP2-0=-460.2358244\MP4SDQ=-460.252138 + 8\CCSD=-460.252254\CCSD(T)=-460.254612\RMSD=6.398e-09\PG=C*V [C*(H1Cl1 + )]\\@ + + + SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. + Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:38 2019. diff --git a/Ref/Molecules/g09/HF.inp b/Ref/Molecules/g09/HF.inp deleted file mode 100644 index d8e9d38..0000000 --- a/Ref/Molecules/g09/HF.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -F -H,1,R - -R=0.91945793 diff --git a/Ref/Molecules/g09/HF.out b/Ref/Molecules/g09/HF.out new file mode 100644 index 0000000..b0d2857 --- /dev/null +++ b/Ref/Molecules/g09/HF.out @@ -0,0 +1,926 @@ + Entering Gaussian System, Link 0=g09 + Input=HF.inp + Output=HF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39922.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39923. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:38 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + H 1 R + Variables: + R 0.91946 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 1 + AtmWgt= 18.9984033 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.7928460 + AtZNuc= 9.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.919458 + --------------------------------------------------------------------- + Stoichiometry FH + Framework group C*V[C*(HF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.091946 + 2 1 0 0.000000 0.000000 -0.827512 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 + Leave Link 202 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.173752367841 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.173752367841 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.173752367841 + 0.1640000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.563771310569 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.563771310569 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.563771310569 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 5.1797855257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 1.00D-01 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -100.010653721365 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868752. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -99.9892018526272 + DIIS: error= 4.60D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.9892018526272 IErMin= 1 ErrMin= 4.60D-02 + ErrMax= 4.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-02 BMatP= 5.88D-02 + IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.737 Goal= None Shift= 0.000 + GapD= 0.737 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.34D-03 MaxDP=7.55D-02 OVMax= 7.12D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -100.011245736168 Delta-E= -0.022043883541 Rises=F Damp=F + DIIS: error= 2.04D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -100.011245736168 IErMin= 2 ErrMin= 2.04D-02 + ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.88D-02 + IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 + Coeff-Com: 0.304D+00 0.696D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.242D+00 0.758D+00 + Gap= 0.822 Goal= None Shift= 0.000 + RMSDP=3.53D-03 MaxDP=2.74D-02 DE=-2.20D-02 OVMax= 2.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -100.018998202636 Delta-E= -0.007752466468 Rises=F Damp=F + DIIS: error= 4.27D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -100.018998202636 IErMin= 3 ErrMin= 4.27D-03 + ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 1.44D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 + Coeff-Com: -0.242D-01 0.114D+00 0.910D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.232D-01 0.109D+00 0.914D+00 + Gap= 0.810 Goal= None Shift= 0.000 + RMSDP=5.88D-04 MaxDP=6.20D-03 DE=-7.75D-03 OVMax= 6.35D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -100.019304303508 Delta-E= -0.000306100873 Rises=F Damp=F + DIIS: error= 4.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -100.019304303508 IErMin= 4 ErrMin= 4.06D-04 + ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 4.46D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 + Coeff-Com: 0.427D-02-0.516D-01-0.264D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.426D-02-0.514D-01-0.263D+00 0.131D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.22D-04 MaxDP=9.11D-04 DE=-3.06D-04 OVMax= 1.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -100.019312221159 Delta-E= -0.000007917650 Rises=F Damp=F + DIIS: error= 9.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -100.019312221159 IErMin= 5 ErrMin= 9.24D-05 + ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01 + Coeff: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=1.94D-04 DE=-7.92D-06 OVMax= 3.32D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -100.019312509591 Delta-E= -0.000000288433 Rises=F Damp=F + DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -100.019312509591 IErMin= 6 ErrMin= 1.57D-05 + ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01 + Coeff: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=3.50D-05 DE=-2.88D-07 OVMax= 6.44D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -100.019312517928 Delta-E= -0.000000008337 Rises=F Damp=F + DIIS: error= 8.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -100.019312517928 IErMin= 7 ErrMin= 8.77D-07 + ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 4.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00 + Coeff: 0.121D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=9.41D-07 DE=-8.34D-09 OVMax= 1.33D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -100.019312517938 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -100.019312517938 IErMin= 8 ErrMin= 5.55D-08 + ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 9.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01 + Coeff-Com: -0.191D+00 0.117D+01 + Coeff: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01 + Coeff: -0.191D+00 0.117D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=1.10D-07 DE=-9.24D-12 OVMax= 1.39D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -100.019312517938 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.08D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -100.019312517938 IErMin= 9 ErrMin= 4.08D-09 + ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 4.57D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02 + Coeff-Com: 0.226D-01-0.181D+00 0.116D+01 + Coeff: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02 + Coeff: 0.226D-01-0.181D+00 0.116D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.61D-09 MaxDP=1.12D-08 DE=-8.53D-14 OVMax= 1.31D-08 + + SCF Done: E(ROHF) = -100.019312518 A.U. after 9 cycles + NFock= 9 Conv=0.16D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.000206182568D+02 PE=-2.506902900701D+02 EE= 4.547057376965D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.88D-05 + Largest core mixing into a valence orbital is 1.62D-05 + Largest valence mixing into a core orbital is 4.88D-05 + Largest core mixing into a valence orbital is 1.62D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 + Singles contribution to E2= -0.2871143662D-17 + Leave Link 801 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33384276 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33384276 + LASXX= 2427 LTotXX= 2427 LenRXX= 15120 + LTotAB= 1937 MaxLAS= 15120 LenRXY= 1937 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737953 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5237088800D-02 E2= -0.2675430997D-01 + alpha-beta T2 = 0.2933578049D-01 E2= -0.1482255077D+00 + beta-beta T2 = 0.5237088800D-02 E2= -0.2675430997D-01 + ANorm= 0.1019710723D+01 + E2 = -0.2017341277D+00 EUMP2 = -0.10022104664560D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022104665D+03 + Leave Link 804 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.38783306D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0837147D-02 conv= 1.00D-05. + RLE energy= -0.2007517593 + E3= -0.28911551D-02 EROMP3= -0.10022393780D+03 + E4(SDQ)= -0.21853067D-02 ROMP4(SDQ)= -0.10022612311D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20074695 E(Corr)= -100.22005947 + NORM(A)= 0.10195159D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2038797D-01 conv= 1.00D-05. + RLE energy= -0.2010669722 + DE(Corr)= -0.20348077 E(CORR)= -100.22279329 Delta=-2.73D-03 + NORM(A)= 0.10195336D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0939843D-01 conv= 1.00D-05. + RLE energy= -0.2045974358 + DE(Corr)= -0.20377924 E(CORR)= -100.22309175 Delta=-2.98D-04 + NORM(A)= 0.10203810D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.5413089D-02 conv= 1.00D-05. + RLE energy= -0.2091856915 + DE(Corr)= -0.20559985 E(CORR)= -100.22491237 Delta=-1.82D-03 + NORM(A)= 0.10222947D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4459279D-02 conv= 1.00D-05. + RLE energy= -0.2064011553 + DE(Corr)= -0.20820067 E(CORR)= -100.22751319 Delta=-2.60D-03 + NORM(A)= 0.10210737D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0349109D-02 conv= 1.00D-05. + RLE energy= -0.2069130797 + DE(Corr)= -0.20661898 E(CORR)= -100.22593150 Delta= 1.58D-03 + NORM(A)= 0.10212861D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1698185D-04 conv= 1.00D-05. + RLE energy= -0.2069176658 + DE(Corr)= -0.20691885 E(CORR)= -100.22623137 Delta=-3.00D-04 + NORM(A)= 0.10212879D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3277128D-05 conv= 1.00D-05. + RLE energy= -0.2069179605 + DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta= 8.83D-07 + NORM(A)= 0.10212882D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6466752D-06 conv= 1.00D-05. + RLE energy= -0.2069179565 + DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta=-1.65D-10 + NORM(A)= 0.10212882D+01 + CI/CC converged in 9 iterations to DelEn=-1.65D-10 Conv= 1.00D-07 ErrA1= 5.65D-06 Conv= 1.00D-05 + Largest amplitude= 4.71D-02 + Time for triples= 1.35 seconds. + T4(CCSD)= -0.20467045D-02 + T5(CCSD)= 0.12111088D-03 + CCSD(T)= -0.10022815608D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864 + Alpha virt. eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645 + Alpha virt. eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460 + Alpha virt. eigenvalues -- 4.00460 4.27795 4.27795 5.05277 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864 + 1 1 F 1S 0.99707 -0.22407 -0.05535 0.00000 0.00000 + 2 2S 0.01455 0.48196 0.11343 0.00000 0.00000 + 3 3S -0.00277 0.48170 0.28840 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.66441 + 5 4PY 0.00000 0.00000 0.00000 0.66441 0.00000 + 6 4PZ -0.00109 -0.06219 0.55564 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.47536 + 8 5PY 0.00000 0.00000 0.00000 0.47536 0.00000 + 9 5PZ 0.00055 0.00680 0.30031 0.00000 0.00000 + 10 6D 0 -0.00005 0.00541 -0.01804 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01226 + 12 6D-1 0.00000 0.00000 0.00000 -0.01226 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00017 0.17336 -0.38685 0.00000 0.00000 + 16 2S 0.00059 0.00561 -0.04046 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.03393 + 18 3PY 0.00000 0.00000 0.00000 0.03393 0.00000 + 19 3PZ -0.00036 0.04502 -0.05722 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645 + 1 1 F 1S 0.06410 0.02784 0.00000 0.00000 0.05460 + 2 2S -0.06448 -0.12137 0.00000 0.00000 -0.22912 + 3 3S -0.66826 0.13956 0.00000 0.00000 -0.58570 + 4 4PX 0.00000 0.00000 0.00000 0.84793 0.00000 + 5 4PY 0.00000 0.00000 0.84793 0.00000 0.00000 + 6 4PZ 0.21891 0.37028 0.00000 0.00000 -0.64595 + 7 5PX 0.00000 0.00000 0.00000 -0.74900 0.00000 + 8 5PY 0.00000 0.00000 -0.74900 0.00000 0.00000 + 9 5PZ 0.33707 0.19447 0.00000 0.00000 1.61563 + 10 6D 0 -0.00825 0.07368 0.00000 0.00000 0.02034 + 11 6D+1 0.00000 0.00000 0.00000 0.02227 0.00000 + 12 6D-1 0.00000 0.00000 0.02227 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.08868 1.27665 0.00000 0.00000 1.07857 + 16 2S 1.26330 -0.90961 0.00000 0.00000 0.11601 + 17 3PX 0.00000 0.00000 0.00000 -0.44066 0.00000 + 18 3PY 0.00000 0.00000 -0.44066 0.00000 0.00000 + 19 3PZ 0.01807 -0.32487 0.00000 0.00000 0.51442 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460 + 1 1 F 1S 0.00000 0.00000 0.04715 0.04492 0.00000 + 2 2S 0.00000 0.00000 -1.67755 -0.24014 0.00000 + 3 3S 0.00000 0.00000 2.39683 -0.97195 0.00000 + 4 4PX 0.39619 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.39619 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.02237 0.75669 0.00000 + 7 5PX -0.86283 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.86283 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.71459 0.28860 0.00000 + 10 6D 0 0.00000 0.00000 -0.07626 0.07829 0.00000 + 11 6D+1 -0.07885 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.07885 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.70236 0.76956 0.00000 + 16 2S 0.00000 0.00000 -0.54110 0.27734 0.00000 + 17 3PX 0.97782 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.97782 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.34576 1.40390 0.00000 + 16 17 18 19 + V V V V + Eigenvalues -- 4.00460 4.27795 4.27795 5.05277 + 1 1 F 1S 0.00000 0.00000 0.00000 -0.03230 + 2 2S 0.00000 0.00000 0.00000 -0.29933 + 3 3S 0.00000 0.00000 0.00000 1.45839 + 4 4PX 0.00000 0.00000 0.03127 0.00000 + 5 4PY 0.00000 0.03127 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.20973 + 7 5PX 0.00000 0.00000 -0.17788 0.00000 + 8 5PY 0.00000 -0.17788 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.96799 + 10 6D 0 0.00000 0.00000 0.00000 1.16564 + 11 6D+1 0.00000 0.00000 1.03490 0.00000 + 12 6D-1 0.00000 1.03490 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 -1.41246 + 16 2S 0.00000 0.00000 0.00000 -0.14760 + 17 3PX 0.00000 0.00000 0.39251 0.00000 + 18 3PY 0.00000 0.39251 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 -0.93949 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04741 + 2 2S -0.09976 0.24536 + 3 3S -0.12666 0.26483 0.31521 + 4 4PX 0.00000 0.00000 0.00000 0.44144 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144 + 6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583 + 9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000 + 10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000 + 16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254 + 19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.31260 + 7 5PX 0.00000 0.22596 + 8 5PY 0.00000 0.00000 0.22596 + 9 5PZ 0.16644 0.00000 0.00000 0.09023 + 10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035 + 11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792 + 16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076 + 17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 + 19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128 + 11 12 13 14 15 + 11 6D+1 0.00015 + 12 6D-1 0.00000 0.00015 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.01663 + 17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 + 16 17 18 19 + 16 2S 0.00167 + 17 3PX 0.00000 0.00115 + 18 3PY 0.00000 0.00000 0.00115 + 19 3PZ 0.00257 0.00000 0.00000 0.00530 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04741 + 2 2S -0.09976 0.24536 + 3 3S -0.12666 0.26483 0.31521 + 4 4PX 0.00000 0.00000 0.00000 0.44144 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144 + 6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583 + 9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000 + 10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000 + 16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254 + 19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.31260 + 7 5PX 0.00000 0.22596 + 8 5PY 0.00000 0.00000 0.22596 + 9 5PZ 0.16644 0.00000 0.00000 0.09023 + 10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035 + 11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792 + 16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076 + 17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 + 19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128 + 11 12 13 14 15 + 11 6D+1 0.00015 + 12 6D-1 0.00000 0.00015 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.01663 + 17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 + 16 17 18 19 + 16 2S 0.00167 + 17 3PX 0.00000 0.00115 + 18 3PY 0.00000 0.00000 0.00115 + 19 3PZ 0.00257 0.00000 0.00000 0.00530 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09483 + 2 2S -0.04617 0.49072 + 3 3S -0.04687 0.41818 0.63042 + 4 4PX 0.00000 0.00000 0.00000 0.88288 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.88288 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.30973 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.30973 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00160 0.02180 -0.02760 0.00000 0.00000 + 16 2S 0.00018 -0.00116 -0.01066 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00793 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00793 + 19 3PZ -0.00146 0.01360 0.00464 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.62520 + 7 5PX 0.00000 0.45193 + 8 5PY 0.00000 0.00000 0.45193 + 9 5PZ 0.16322 0.00000 0.00000 0.18046 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.10649 0.00000 0.00000 0.14239 0.00260 + 16 2S 0.00364 0.00000 0.00000 0.00807 0.00002 + 17 3PX 0.00000 0.01343 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01343 0.00000 0.00000 + 19 3PZ 0.02381 0.00000 0.00000 0.00588 0.00037 + 11 12 13 14 15 + 11 6D+1 0.00030 + 12 6D-1 0.00000 0.00030 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.35941 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.02277 + 17 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00020 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.00334 + 17 3PX 0.00000 0.00230 + 18 3PY 0.00000 0.00000 0.00230 + 19 3PZ 0.00000 0.00000 0.00000 0.01060 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99890 0.99945 0.99945 0.00000 + 2 2S 0.89698 0.44849 0.44849 0.00000 + 3 3S 0.96811 0.48406 0.48406 0.00000 + 4 4PX 1.20054 0.60027 0.60027 0.00000 + 5 4PY 1.20054 0.60027 0.60027 0.00000 + 6 4PZ 0.92236 0.46118 0.46118 0.00000 + 7 5PX 0.77509 0.38755 0.38755 0.00000 + 8 5PY 0.77509 0.38755 0.38755 0.00000 + 9 5PZ 0.50002 0.25001 0.25001 0.00000 + 10 6D 0 0.00371 0.00185 0.00185 0.00000 + 11 6D+1 0.00050 0.00025 0.00025 0.00000 + 12 6D-1 0.00050 0.00025 0.00025 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.62626 0.31313 0.31313 0.00000 + 16 2S 0.02620 0.01310 0.01310 0.00000 + 17 3PX 0.02386 0.01193 0.01193 0.00000 + 18 3PY 0.02386 0.01193 0.01193 0.00000 + 19 3PZ 0.05745 0.02873 0.02873 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 8.908223 0.334135 + 2 H 0.334135 0.423506 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.242358 0.000000 + 2 H 0.242358 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + Electronic spatial extent (au): = 13.2230 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9545 Tot= 1.9545 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3923 YY= -5.3923 ZZ= -3.3463 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6820 YY= -0.6820 ZZ= 1.3640 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9233 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1519 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1519 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.8972 YYYY= -2.8972 ZZZZ= -2.5358 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.9657 XXZZ= -1.1828 YYZZ= -1.1828 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.179785525706D+00 E-N=-2.506902900343D+02 KE= 1.000206182568D+02 + Symmetry A1 KE= 8.740340598163D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 6.308606137561D+00 + Symmetry B2 KE= 6.308606137561D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.278172 37.249749 + 2 O -1.582585 3.752887 + 3 O -0.746217 2.699067 + 4 O -0.628644 3.154303 + 5 O -0.628644 3.154303 + 6 V 0.183316 0.859974 + 7 V 0.807627 2.428379 + 8 V 1.411045 4.145891 + 9 V 1.411045 4.145891 + 10 V 1.416455 3.353221 + 11 V 1.604438 2.453603 + 12 V 1.604438 2.453603 + 13 V 2.134336 5.090780 + 14 V 2.492095 4.882785 + 15 V 4.004602 5.740000 + 16 V 4.004602 5.740000 + 17 V 4.277949 6.012654 + 18 V 4.277949 6.012654 + 19 V 5.052770 7.001679 + Total kinetic energy from orbitals= 1.000206182568D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1H1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Vers + ion=ES64L-G09RevD.01\State=1-SG\HF=-100.0193125\MP2=-100.2210466\MP3=- + 100.2239378\PUHF=-100.0193125\PMP2-0=-100.2210466\MP4SDQ=-100.2261231\ + CCSD=-100.2262305\CCSD(T)=-100.2281561\RMSD=1.611e-09\PG=C*V [C*(H1F1) + ]\\@ + + + LEARN FROM YESTERDAY, + LIVE FOR TODAY, + LOOK TO TOMORROW, + REST THIS AFTERNOON. + + -- SNOOPY + Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:48 2019. diff --git a/Ref/Molecules/g09/HOCl.out b/Ref/Molecules/g09/HOCl.out new file mode 100644 index 0000000..bef5cd6 --- /dev/null +++ b/Ref/Molecules/g09/HOCl.out @@ -0,0 +1,1676 @@ + Entering Gaussian System, Link 0=g09 + Input=HOCl.inp + Output=HOCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39924.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39925. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:48 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + Cl 1 OCl 2 HOCl + Variables: + OH 0.96805 + OCl 1.70746 + HOCl 102.46612 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 35 + AtmWgt= 15.9949146 1.0078250 34.9688527 + NucSpn= 0 1 3 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 -8.1650000 + NMagM= 0.0000000 2.7928460 0.8218740 + AtZNuc= 8.0000000 1.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.968046 + 3 17 0 1.667202 0.000000 -0.368576 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.968046 0.000000 + 3 Cl 1.707457 2.136849 0.000000 + Stoichiometry ClHO + Framework group CS[SG(ClHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.036355 1.108377 0.000000 + 2 1 0 -0.908869 1.317342 0.000000 + 3 17 0 0.036355 -0.599080 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 + Leave Link 202 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 77 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.068700529445 2.094529639633 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.068700529445 2.094529639633 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.068700529445 2.094529639633 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 -1.717513236135 2.489415791853 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 -1.717513236135 2.489415791853 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 -1.717513236135 2.489415791853 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom Cl3 Shell 10 S 9 bf 20 - 20 0.068700529445 -1.132097229936 0.000000000000 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl3 Shell 11 S 8 bf 21 - 21 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl3 Shell 12 S 8 bf 22 - 22 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl3 Shell 13 S 1 bf 23 - 23 0.068700529445 -1.132097229936 0.000000000000 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl3 Shell 14 P 6 bf 24 - 26 0.068700529445 -1.132097229936 0.000000000000 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl3 Shell 15 P 6 bf 27 - 29 0.068700529445 -1.132097229936 0.000000000000 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl3 Shell 16 P 1 bf 30 - 32 0.068700529445 -1.132097229936 0.000000000000 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl3 Shell 17 D 1 bf 33 - 37 0.068700529445 -1.132097229936 0.000000000000 + 0.6000000000D+00 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of A' symmetry. + There are 10 symmetry adapted cartesian basis functions of A" symmetry. + There are 27 symmetry adapted basis functions of A' symmetry. + There are 10 symmetry adapted basis functions of A" symmetry. + 37 basis functions, 111 primitive gaussians, 39 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.7323796550 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 37 RedAO= T EigKep= 5.34D-02 NBF= 27 10 + NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10 + Leave Link 302 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -534.466034451771 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') + (A") (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1140183. + IVT= 23662 IEndB= 23662 NGot= 33554432 MDV= 33267792 + LenX= 33267792 LenY= 33265830 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.815622675028 + DIIS: error= 3.84D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.815622675028 IErMin= 1 ErrMin= 3.84D-02 + ErrMax= 3.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01 + IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.570 Goal= None Shift= 0.000 + GapD= 0.570 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.65D-03 MaxDP=1.02D-01 OVMax= 9.60D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -534.851661300836 Delta-E= -0.036038625808 Rises=F Damp=F + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.851661300836 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 1.15D-01 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: 0.292D+00 0.708D+00 + Coeff-En: 0.107D+00 0.893D+00 + Coeff: 0.255D+00 0.745D+00 + Gap= 0.590 Goal= None Shift= 0.000 + RMSDP=3.58D-03 MaxDP=4.65D-02 DE=-3.60D-02 OVMax= 5.11D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.870726664574 Delta-E= -0.019065363739 Rises=F Damp=F + DIIS: error= 5.37D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.870726664574 IErMin= 3 ErrMin= 5.37D-03 + ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 2.86D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 + Coeff-Com: -0.231D-01 0.195D+00 0.828D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-01 0.185D+00 0.837D+00 + Gap= 0.548 Goal= None Shift= 0.000 + RMSDP=8.81D-04 MaxDP=1.40D-02 DE=-1.91D-02 OVMax= 1.77D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.872647726664 Delta-E= -0.001921062090 Rises=F Damp=F + DIIS: error= 7.64D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.872647726664 IErMin= 4 ErrMin= 7.64D-04 + ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 2.28D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 + Coeff-Com: -0.219D-02-0.527D-01-0.679D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.217D-02-0.523D-01-0.674D-01 0.112D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=1.61D-04 MaxDP=2.45D-03 DE=-1.92D-03 OVMax= 2.12D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -534.872699548939 Delta-E= -0.000051822275 Rises=F Damp=F + DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.872699548939 IErMin= 5 ErrMin= 2.20D-04 + ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 4.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 + Coeff-Com: 0.240D-02-0.163D-01-0.584D-01-0.608D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.240D-02-0.162D-01-0.583D-01-0.607D-01 0.113D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=7.43D-05 MaxDP=7.84D-04 DE=-5.18D-05 OVMax= 1.29D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.872706120199 Delta-E= -0.000006571260 Rises=F Damp=F + DIIS: error= 6.00D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.872706120199 IErMin= 6 ErrMin= 6.00D-05 + ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.84D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01 + Coeff: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.26D-05 MaxDP=3.41D-04 DE=-6.57D-06 OVMax= 5.92D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -534.872706999890 Delta-E= -0.000000879691 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.872706999890 IErMin= 7 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01 + Coeff-Com: 0.112D+01 + Coeff: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01 + Coeff: 0.112D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=7.23D-06 MaxDP=4.63D-05 DE=-8.80D-07 OVMax= 1.39D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -534.872707046327 Delta-E= -0.000000046438 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.872707046327 IErMin= 8 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01 + Coeff-Com: -0.389D+00 0.144D+01 + Coeff: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01 + Coeff: -0.389D+00 0.144D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=2.92D-05 DE=-4.64D-08 OVMax= 8.02D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -534.872707055183 Delta-E= -0.000000008856 Rises=F Damp=F + DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.872707055183 IErMin= 9 ErrMin= 2.32D-06 + ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01 + Coeff-Com: -0.256D-01-0.485D+00 0.147D+01 + Coeff: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01 + Coeff: -0.256D-01-0.485D+00 0.147D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.38D-05 DE=-8.86D-09 OVMax= 3.62D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -534.872707056375 Delta-E= -0.000000001192 Rises=F Damp=F + DIIS: error= 6.35D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.872707056375 IErMin=10 ErrMin= 6.35D-07 + ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02 + Coeff-Com: 0.387D-01 0.317D-01-0.429D+00 0.137D+01 + Coeff: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02 + Coeff: 0.387D-01 0.317D-01-0.429D+00 0.137D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.55D-07 MaxDP=3.05D-06 DE=-1.19D-09 OVMax= 7.91D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -534.872707056435 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.872707056435 IErMin=11 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 1.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02 + Coeff-Com: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01 + Coeff: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02 + Coeff: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=8.60D-08 MaxDP=7.72D-07 DE=-6.01D-11 OVMax= 1.91D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -534.872707056438 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.70D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.872707056438 IErMin=12 ErrMin= 1.70D-08 + ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 6.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03 + Coeff-Com: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01 + Coeff: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03 + Coeff: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=9.09D-09 MaxDP=7.99D-08 DE=-3.18D-12 OVMax= 1.60D-07 + + SCF Done: E(ROHF) = -534.872707056 A.U. after 12 cycles + NFock= 12 Conv=0.91D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.348404096605D+02 PE=-1.374806527428D+03 EE= 2.543610310556D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.86D-04 + Largest core mixing into a valence orbital is 1.63D-04 + Largest valence mixing into a core orbital is 2.86D-04 + Largest core mixing into a valence orbital is 1.63D-04 + Range of M.O.s used for correlation: 7 37 + NBasis= 37 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 31 NOA= 7 NOB= 7 NVA= 24 NVB= 24 + Singles contribution to E2= -0.2684549782D-14 + Leave Link 801 at Mon Mar 25 23:59:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33349893 + LASXX= 43133 LTotXX= 43133 LenRXX= 43133 + LTotAB= 50508 MaxLAS= 169260 LenRXY= 169260 + NonZer= 179459 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 933289 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33349893 + LASXX= 43133 LTotXX= 43133 LenRXX= 169260 + LTotAB= 30578 MaxLAS= 169260 LenRXY= 30578 + NonZer= 179459 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 920734 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1316832906D-01 E2= -0.4262007042D-01 + alpha-beta T2 = 0.7743149098D-01 E2= -0.2441789169D+00 + beta-beta T2 = 0.1316832906D-01 E2= -0.4262007042D-01 + ANorm= 0.1050603707D+01 + E2 = -0.3294190577D+00 EUMP2 = -0.53520212611418D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.53487270706D+03 E(PMP2)= -0.53520212611D+03 + Leave Link 804 at Mon Mar 25 23:59:50 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1084265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.20390024D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0260092D-02 conv= 1.00D-05. + RLE energy= -0.3238426007 + E3= -0.14717542D-01 EROMP3= -0.53521684366D+03 + E4(SDQ)= -0.42589298D-02 ROMP4(SDQ)= -0.53522110259D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32374658 E(Corr)= -535.19645363 + NORM(A)= 0.10485046D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2522097D-01 conv= 1.00D-05. + RLE energy= -0.3267462891 + DE(Corr)= -0.33812447 E(CORR)= -535.21083152 Delta=-1.44D-02 + NORM(A)= 0.10494328D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5455098D-01 conv= 1.00D-05. + RLE energy= -0.3366972858 + DE(Corr)= -0.33972308 E(CORR)= -535.21243014 Delta=-1.60D-03 + NORM(A)= 0.10535434D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0703381D-01 conv= 1.00D-05. + RLE energy= -0.3498016142 + DE(Corr)= -0.34329227 E(CORR)= -535.21599932 Delta=-3.57D-03 + NORM(A)= 0.10610529D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9511512D-02 conv= 1.00D-05. + RLE energy= -0.3469318828 + DE(Corr)= -0.34899097 E(CORR)= -535.22169802 Delta=-5.70D-03 + NORM(A)= 0.10594007D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5612803D-02 conv= 1.00D-05. + RLE energy= -0.3483746620 + DE(Corr)= -0.34775285 E(CORR)= -535.22045990 Delta= 1.24D-03 + NORM(A)= 0.10603464D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4405674D-03 conv= 1.00D-05. + RLE energy= -0.3483748912 + DE(Corr)= -0.34837951 E(CORR)= -535.22108656 Delta=-6.27D-04 + NORM(A)= 0.10603559D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.5935751D-04 conv= 1.00D-05. + RLE energy= -0.3483761744 + DE(Corr)= -0.34837558 E(CORR)= -535.22108264 Delta= 3.92D-06 + NORM(A)= 0.10603585D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1309013D-04 conv= 1.00D-05. + RLE energy= -0.3483758467 + DE(Corr)= -0.34837539 E(CORR)= -535.22108245 Delta= 1.90D-07 + NORM(A)= 0.10603593D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.3519353D-05 conv= 1.00D-05. + RLE energy= -0.3483762609 + DE(Corr)= -0.34837579 E(CORR)= -535.22108285 Delta=-3.96D-07 + NORM(A)= 0.10603595D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4888955D-05 conv= 1.00D-05. + RLE energy= -0.3483758825 + DE(Corr)= -0.34837602 E(CORR)= -535.22108308 Delta=-2.34D-07 + NORM(A)= 0.10603597D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3282416D-05 conv= 1.00D-05. + RLE energy= -0.3483761151 + DE(Corr)= -0.34837610 E(CORR)= -535.22108315 Delta=-7.25D-08 + NORM(A)= 0.10603598D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.0594033D-06 conv= 1.00D-05. + RLE energy= -0.3483760926 + DE(Corr)= -0.34837609 E(CORR)= -535.22108315 Delta= 1.98D-09 + NORM(A)= 0.10603598D+01 + CI/CC converged in 13 iterations to DelEn= 1.98D-09 Conv= 1.00D-07 ErrA1= 5.06D-06 Conv= 1.00D-05 + Largest amplitude= 8.32D-02 + Time for triples= 3.51 seconds. + T4(CCSD)= -0.81754124D-02 + T5(CCSD)= 0.26955752D-03 + CCSD(T)= -0.53522898901D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:05 2019, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752 + Alpha occ. eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568 + Alpha occ. eigenvalues -- -0.59203 -0.46608 -0.44235 + Alpha virt. eigenvalues -- 0.10482 0.20551 0.69967 0.74699 0.74758 + Alpha virt. eigenvalues -- 0.77091 0.82131 0.91777 0.91932 0.95633 + Alpha virt. eigenvalues -- 0.95864 1.20923 1.24542 1.31557 1.33211 + Alpha virt. eigenvalues -- 1.54188 1.63721 2.02187 2.38979 2.95231 + Alpha virt. eigenvalues -- 3.21758 3.24223 3.27467 3.97949 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752 + 1 1 O 1S 0.00000 0.99718 0.00000 -0.00009 0.00000 + 2 2S 0.00000 0.01526 0.00033 0.00016 0.00006 + 3 3S 0.00002 -0.00396 -0.00025 -0.00005 -0.00014 + 4 4PX 0.00000 -0.00142 0.00001 0.00001 0.00007 + 5 4PY 0.00000 -0.00098 -0.00017 -0.00033 0.00001 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00003 0.00053 0.00076 0.00001 -0.00011 + 8 5PY -0.00004 0.00127 -0.00017 -0.00004 -0.00002 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 0.00018 0.00033 -0.00009 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 0.00039 0.00024 -0.00018 -0.00003 + 14 6D-2 0.00000 -0.00006 -0.00002 0.00001 -0.00005 + 15 2 H 1S 0.00001 0.00001 0.00037 0.00002 -0.00002 + 16 2S 0.00007 0.00033 0.00128 -0.00001 0.00023 + 17 3PX 0.00002 -0.00068 0.00033 0.00004 0.00001 + 18 3PY -0.00002 0.00003 -0.00047 -0.00001 -0.00009 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 1.00143 -0.00001 -0.27927 0.00189 -0.00003 + 21 2S -0.00499 -0.00014 1.03652 -0.00694 0.00014 + 22 3S 0.00079 -0.00026 0.03476 0.00085 0.00001 + 23 4S -0.00048 0.00124 -0.01022 -0.00032 -0.00009 + 24 5PX 0.00000 0.00000 -0.00024 -0.02443 0.99955 + 25 5PY 0.00006 -0.00006 0.00628 0.99861 0.02444 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 -0.00002 -0.00015 -0.00006 0.00004 + 28 6PY -0.00001 0.00033 0.00114 0.00300 0.00004 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00001 -0.00002 0.00016 -0.00002 0.00157 + 31 7PY -0.00006 0.00087 -0.00116 0.00048 -0.00004 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 -0.00016 -0.00009 -0.00023 0.00002 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 -0.00029 -0.00017 -0.00038 -0.00003 + 37 8D-2 0.00000 -0.00005 -0.00005 -0.00004 0.00034 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568 + 1 1 O 1S 0.00000 -0.19863 0.07672 -0.04971 0.00000 + 2 2S 0.00000 0.42106 -0.17085 0.10505 0.00000 + 3 3S 0.00000 0.42299 -0.18942 0.25171 0.00000 + 4 4PX 0.00000 -0.06118 0.06484 0.46968 0.00000 + 5 4PY 0.00000 -0.04647 -0.12979 -0.12477 0.00000 + 6 4PZ 0.00009 0.00000 0.00000 0.00000 0.54455 + 7 5PX 0.00000 -0.00392 0.00787 0.25140 0.00000 + 8 5PY 0.00000 -0.03658 -0.05922 -0.07025 0.00000 + 9 5PZ -0.00018 0.00000 0.00000 0.00000 0.39021 + 10 6D 0 0.00000 -0.00813 -0.00363 0.00499 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01286 + 12 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.01545 + 13 6D+2 0.00000 -0.00458 -0.01303 -0.02357 0.00000 + 14 6D-2 0.00000 0.00065 0.00320 -0.00593 0.00000 + 15 2 H 1S 0.00000 0.16752 -0.13239 -0.34598 0.00000 + 16 2S 0.00000 -0.00061 -0.01362 -0.06508 0.00000 + 17 3PX 0.00000 0.03475 -0.02349 -0.04072 0.00000 + 18 3PY 0.00000 -0.00885 0.00248 0.01541 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02488 + 20 3 Cl 1S 0.00000 0.02729 0.07731 -0.01253 0.00000 + 21 2S 0.00000 -0.09691 -0.27752 0.04763 0.00000 + 22 3S 0.00000 0.16198 0.47201 -0.07566 0.00000 + 23 4S 0.00000 0.13364 0.51065 -0.12469 0.00000 + 24 5PX 0.00000 0.00260 -0.00101 -0.06260 0.00000 + 25 5PY 0.00000 -0.04441 0.00676 -0.07255 0.00000 + 26 5PZ 0.99986 0.00000 0.00000 0.00000 -0.13209 + 27 6PX 0.00000 -0.00565 0.00282 0.14775 0.00000 + 28 6PY 0.00000 0.09219 -0.01597 0.16816 0.00000 + 29 6PZ -0.00001 0.00000 0.00000 0.00000 0.31643 + 30 7PX 0.00000 -0.00517 -0.00194 0.09209 0.00000 + 31 7PY 0.00000 0.01679 -0.01261 0.07870 0.00000 + 32 7PZ 0.00155 0.00000 0.00000 0.00000 0.21137 + 33 8D 0 0.00000 -0.01679 -0.00217 -0.01414 0.00000 + 34 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00249 + 35 8D-1 0.00034 0.00000 0.00000 0.00000 0.03518 + 36 8D+2 0.00000 -0.02778 -0.00201 -0.03026 0.00000 + 37 8D-2 0.00000 -0.00474 0.00127 0.02828 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.59203 -0.46608 -0.44235 0.10482 0.20551 + 1 1 O 1S -0.04081 0.02357 0.00000 -0.07599 0.03128 + 2 2S 0.10709 -0.05290 0.00000 0.11078 -0.01317 + 3 3S 0.13052 -0.11820 0.00000 0.69742 -0.46865 + 4 4PX 0.17569 -0.19911 0.00000 -0.09840 0.20506 + 5 4PY 0.40724 -0.07426 0.00000 -0.34119 -0.24924 + 6 4PZ 0.00000 0.00000 -0.36313 0.00000 0.00000 + 7 5PX 0.14699 -0.14420 0.00000 -0.16609 0.41641 + 8 5PY 0.30213 -0.06980 0.00000 -0.43062 -0.46140 + 9 5PZ 0.00000 0.00000 -0.30018 0.00000 0.00000 + 10 6D 0 0.01447 -0.00647 0.00000 -0.00277 0.00714 + 11 6D+1 0.00000 0.00000 0.00842 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00161 0.00000 0.00000 + 13 6D+2 0.01387 0.00450 0.00000 0.00631 -0.00791 + 14 6D-2 -0.01544 -0.00532 0.00000 0.00843 0.00384 + 15 2 H 1S 0.00160 0.13469 0.00000 -0.05622 0.08534 + 16 2S 0.03399 0.03076 0.00000 -0.51139 1.41169 + 17 3PX 0.00903 0.00977 0.00000 -0.01591 0.02138 + 18 3PY 0.01791 -0.00281 0.00000 -0.01701 -0.01143 + 19 3PZ 0.00000 0.00000 -0.01768 0.00000 0.00000 + 20 3 Cl 1S 0.01383 0.00051 0.00000 -0.01634 -0.01663 + 21 2S -0.05426 0.00339 0.00000 0.06458 0.06708 + 22 3S 0.08217 0.01121 0.00000 -0.10149 -0.10337 + 23 4S 0.18225 -0.03210 0.00000 -0.24846 -0.38349 + 24 5PX -0.06195 -0.25707 0.00000 0.00121 -0.01214 + 25 5PY 0.16906 -0.02577 0.00000 0.16694 0.07283 + 26 5PZ 0.00000 0.00000 -0.23837 0.00000 0.00000 + 27 6PX 0.14775 0.63348 0.00000 -0.00156 0.03258 + 28 6PY -0.39842 0.06308 0.00000 -0.40004 -0.16619 + 29 6PZ 0.00000 0.00000 0.59096 0.00000 0.00000 + 30 7PX 0.10863 0.47287 0.00000 -0.02074 0.05271 + 31 7PY -0.20535 0.02379 0.00000 -0.64432 -0.53367 + 32 7PZ 0.00000 0.00000 0.44549 0.00000 0.00000 + 33 8D 0 0.03235 -0.00168 0.00000 -0.04587 -0.02930 + 34 8D+1 0.00000 0.00000 -0.00238 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 -0.02033 0.00000 0.00000 + 36 8D+2 0.05233 -0.00679 0.00000 -0.08756 -0.02854 + 37 8D-2 0.01803 -0.00647 0.00000 -0.00396 0.00958 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.69967 0.74699 0.74758 0.77091 0.82131 + 1 1 O 1S 0.01267 0.00000 0.00336 0.02974 0.00905 + 2 2S 0.07254 0.00000 -0.02436 -0.18775 -0.00461 + 3 3S -0.50827 0.00000 -0.05941 0.33076 -0.20364 + 4 4PX 0.05122 0.00000 -0.03594 0.23746 -0.09271 + 5 4PY -0.18602 0.00000 -0.06151 0.06129 0.03746 + 6 4PZ 0.00000 -0.06250 0.00000 0.00000 0.00000 + 7 5PX 0.17851 0.00000 -0.17574 0.17823 0.25129 + 8 5PY 0.18962 0.00000 0.06557 -0.25199 0.01403 + 9 5PZ 0.00000 -0.10633 0.00000 0.00000 0.00000 + 10 6D 0 0.01505 0.00000 0.00754 -0.06598 0.01808 + 11 6D+1 0.00000 0.00109 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.01161 0.00000 0.00000 0.00000 + 13 6D+2 0.06686 0.00000 -0.00056 0.04703 0.04006 + 14 6D-2 -0.01160 0.00000 0.01831 -0.06264 -0.01067 + 15 2 H 1S 0.49731 0.00000 -0.18927 1.03021 0.33702 + 16 2S -0.46135 0.00000 0.22891 -0.59864 -0.29627 + 17 3PX -0.05782 0.00000 0.01823 -0.21546 0.03962 + 18 3PY -0.06225 0.00000 0.00617 0.14912 -0.06732 + 19 3PZ 0.00000 0.02425 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00437 0.00000 -0.00855 0.02604 -0.10230 + 21 2S -0.03654 0.00000 -0.01388 0.05833 -0.22429 + 22 3S 0.00340 0.00000 -0.12665 0.40914 -1.61173 + 23 4S 0.25090 0.00000 0.12240 -0.47480 1.76999 + 24 5PX 0.00654 0.00000 0.28589 0.07089 0.00636 + 25 5PY 0.27105 0.00000 0.01985 -0.09813 -0.05045 + 26 5PZ 0.00000 0.29455 0.00000 0.00000 0.00000 + 27 6PX -0.01681 0.00000 -1.15578 -0.26733 -0.01850 + 28 6PY -1.07869 0.00000 -0.07259 0.38174 0.17481 + 29 6PZ 0.00000 -1.18558 0.00000 0.00000 0.00000 + 30 7PX -0.06178 0.00000 1.22897 0.16153 -0.05239 + 31 7PY 1.34331 0.00000 0.07227 -0.48818 -0.00863 + 32 7PZ 0.00000 1.22134 0.00000 0.00000 0.00000 + 33 8D 0 0.04877 0.00000 -0.00110 -0.05725 0.15048 + 34 8D+1 0.00000 -0.00242 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 -0.12582 0.00000 0.00000 0.00000 + 36 8D+2 0.11771 0.00000 -0.00523 -0.04060 0.31802 + 37 8D-2 0.09869 0.00000 -0.18610 0.33727 0.17788 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.91777 0.91932 0.95633 0.95864 1.20923 + 1 1 O 1S 0.00000 0.00619 -0.00005 0.00000 0.07918 + 2 2S 0.00000 0.04402 -0.03321 0.00000 -0.54017 + 3 3S 0.00000 -0.35424 0.09967 0.00000 -0.05676 + 4 4PX 0.00000 -0.49167 0.07108 0.00000 -0.23979 + 5 4PY 0.00000 -0.10221 -0.02124 0.00000 -0.09967 + 6 4PZ -0.41667 0.00000 0.00000 -0.00041 0.00000 + 7 5PX 0.00000 0.41538 -0.14216 0.00000 0.49547 + 8 5PY 0.00000 0.04241 0.01499 0.00000 0.83159 + 9 5PZ 0.30198 0.00000 0.00000 0.01644 0.00000 + 10 6D 0 0.00000 0.02795 0.00755 0.00000 -0.04157 + 11 6D+1 0.00468 0.00000 0.00000 0.01629 0.00000 + 12 6D-1 -0.06188 0.00000 0.00000 -0.00108 0.00000 + 13 6D+2 0.00000 -0.05756 0.00795 0.00000 -0.01180 + 14 6D-2 0.00000 -0.02666 -0.00702 0.00000 0.02371 + 15 2 H 1S 0.00000 -0.26508 -0.01849 0.00000 0.43253 + 16 2S 0.00000 0.58912 -0.08102 0.00000 -0.52999 + 17 3PX 0.00000 0.27946 -0.06478 0.00000 -0.02959 + 18 3PY 0.00000 0.08493 0.06840 0.00000 -0.15948 + 19 3PZ -0.06120 0.00000 0.00000 -0.04069 0.00000 + 20 3 Cl 1S 0.00000 0.01442 -0.00618 0.00000 -0.03827 + 21 2S 0.00000 0.03623 -0.01450 0.00000 -0.15833 + 22 3S 0.00000 0.23535 -0.09927 0.00000 -0.71052 + 23 4S 0.00000 -0.28612 0.11345 0.00000 1.23299 + 24 5PX 0.00000 0.03630 -0.00207 0.00000 -0.01836 + 25 5PY 0.00000 0.01172 0.00531 0.00000 0.01140 + 26 5PZ 0.03499 0.00000 0.00000 0.00093 0.00000 + 27 6PX 0.00000 -0.14391 0.00959 0.00000 0.09044 + 28 6PY 0.00000 -0.03685 -0.02375 0.00000 -0.06769 + 29 6PZ -0.13515 0.00000 0.00000 -0.00478 0.00000 + 30 7PX 0.00000 0.12286 -0.00091 0.00000 -0.23434 + 31 7PY 0.00000 0.02037 0.03173 0.00000 0.66368 + 32 7PZ 0.07967 0.00000 0.00000 0.00576 0.00000 + 33 8D 0 0.00000 -0.01826 0.86968 0.00000 -0.38840 + 34 8D+1 -0.01727 0.00000 0.00000 0.99834 0.00000 + 35 8D-1 0.87815 0.00000 0.00000 0.01205 0.00000 + 36 8D+2 0.00000 -0.16913 -0.47104 0.00000 -0.71529 + 37 8D-2 0.00000 0.71361 -0.00098 0.00000 -0.25687 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.24542 1.31557 1.33211 1.54188 1.63721 + 1 1 O 1S 0.00000 0.00292 0.00310 0.00000 0.00442 + 2 2S 0.00000 0.15179 -0.12933 0.00000 0.35851 + 3 3S 0.00000 -0.50464 0.17991 0.00000 -0.81440 + 4 4PX 0.00000 -0.41167 -0.33244 0.00000 -0.06915 + 5 4PY 0.00000 0.56998 -0.73952 0.00000 0.11375 + 6 4PZ -0.85473 0.00000 0.00000 0.13219 0.00000 + 7 5PX 0.00000 1.30962 0.74494 0.00000 0.44770 + 8 5PY 0.00000 -1.10858 0.51941 0.00000 -0.54753 + 9 5PZ 1.00472 0.00000 0.00000 -0.63395 0.00000 + 10 6D 0 0.00000 0.00526 -0.03026 0.00000 -0.00453 + 11 6D+1 -0.01354 0.00000 0.00000 -0.15136 0.00000 + 12 6D-1 0.06146 0.00000 0.00000 0.00114 0.00000 + 13 6D+2 0.00000 0.04184 0.00949 0.00000 -0.01924 + 14 6D-2 0.00000 0.05117 0.02606 0.00000 -0.11974 + 15 2 H 1S 0.00000 0.65368 0.41380 0.00000 0.39984 + 16 2S 0.00000 0.70452 -0.03924 0.00000 0.13235 + 17 3PX 0.00000 0.28508 0.07602 0.00000 0.37852 + 18 3PY 0.00000 -0.30200 0.03817 0.00000 0.88617 + 19 3PZ 0.19108 0.00000 0.00000 1.00055 0.00000 + 20 3 Cl 1S 0.00000 0.03217 0.02919 0.00000 -0.01879 + 21 2S 0.00000 0.13314 0.07701 0.00000 -0.05210 + 22 3S 0.00000 0.59370 0.48852 0.00000 -0.31777 + 23 4S 0.00000 -1.13733 -0.41301 0.00000 0.25473 + 24 5PX 0.00000 0.01962 -0.01140 0.00000 -0.01782 + 25 5PY 0.00000 -0.01933 -0.06783 0.00000 0.04520 + 26 5PZ -0.02614 0.00000 0.00000 -0.00296 0.00000 + 27 6PX 0.00000 -0.07315 0.06529 0.00000 0.10551 + 28 6PY 0.00000 0.05860 0.35936 0.00000 -0.23771 + 29 6PZ 0.13216 0.00000 0.00000 -0.00215 0.00000 + 30 7PX 0.00000 -0.05835 -0.21614 0.00000 -0.25057 + 31 7PY 0.00000 -0.60443 -0.37736 0.00000 0.24386 + 32 7PZ -0.33712 0.00000 0.00000 0.12293 0.00000 + 33 8D 0 0.00000 0.17064 0.23982 0.00000 -0.07919 + 34 8D+1 0.01468 0.00000 0.00000 0.05104 0.00000 + 35 8D-1 -0.43711 0.00000 0.00000 0.20850 0.00000 + 36 8D+2 0.00000 0.07696 0.37730 0.00000 -0.06338 + 37 8D-2 0.00000 -0.30271 -0.30934 0.00000 -0.32339 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 2.02187 2.38979 2.95231 3.21758 3.24223 + 1 1 O 1S -0.00789 0.03570 0.00000 -0.01492 0.00000 + 2 2S -1.64286 -0.50879 0.00000 -0.41656 0.00000 + 3 3S 2.83234 -0.46478 0.00000 0.80431 0.00000 + 4 4PX -0.10599 0.73901 0.00000 0.00796 0.00000 + 5 4PY 0.26677 -0.15958 0.00000 0.13431 0.00000 + 6 4PZ 0.00000 0.00000 0.05428 0.00000 0.01747 + 7 5PX -0.44167 0.09884 0.00000 -0.16538 0.00000 + 8 5PY -1.03301 -0.05388 0.00000 -0.65878 0.00000 + 9 5PZ 0.00000 0.00000 -0.10087 0.00000 -0.22500 + 10 6D 0 0.23817 -0.09373 0.00000 -0.65637 0.00000 + 11 6D+1 0.00000 0.00000 0.17279 0.00000 1.03461 + 12 6D-1 0.00000 0.00000 0.98847 0.00000 -0.18649 + 13 6D+2 0.07160 0.11219 0.00000 -0.13401 0.00000 + 14 6D-2 -0.03779 -0.06730 0.00000 0.77090 0.00000 + 15 2 H 1S -0.62534 0.46024 0.00000 -0.18900 0.00000 + 16 2S -0.19167 0.36241 0.00000 0.07265 0.00000 + 17 3PX -0.16991 1.24280 0.00000 0.06143 0.00000 + 18 3PY 0.35372 -0.31512 0.00000 0.43147 0.00000 + 19 3PZ 0.00000 0.00000 0.00804 0.00000 0.54221 + 20 3 Cl 1S 0.01334 0.00811 0.00000 -0.00118 0.00000 + 21 2S 0.15686 0.02540 0.00000 0.07068 0.00000 + 22 3S 0.38355 0.14124 0.00000 0.08319 0.00000 + 23 4S -1.20644 -0.18798 0.00000 -0.52568 0.00000 + 24 5PX -0.01243 0.00347 0.00000 -0.00938 0.00000 + 25 5PY 0.05883 -0.01692 0.00000 0.06246 0.00000 + 26 5PZ 0.00000 0.00000 -0.00422 0.00000 -0.00104 + 27 6PX 0.05782 -0.02288 0.00000 0.02535 0.00000 + 28 6PY -0.25623 0.08073 0.00000 -0.25326 0.00000 + 29 6PZ 0.00000 0.00000 -0.01056 0.00000 0.00510 + 30 7PX -0.04044 0.06272 0.00000 0.03787 0.00000 + 31 7PY -0.75204 -0.11032 0.00000 -0.27845 0.00000 + 32 7PZ 0.00000 0.00000 0.10671 0.00000 0.02012 + 33 8D 0 0.20807 0.01570 0.00000 0.15199 0.00000 + 34 8D+1 0.00000 0.00000 -0.00471 0.00000 -0.01851 + 35 8D-1 0.00000 0.00000 0.18839 0.00000 0.01264 + 36 8D+2 0.44652 -0.03764 0.00000 0.26478 0.00000 + 37 8D-2 0.02126 0.02804 0.00000 0.11752 0.00000 + 36 37 + V V + Eigenvalues -- 3.27467 3.97949 + 1 1 O 1S -0.01723 0.04250 + 2 2S -0.39857 0.12175 + 3 3S 0.86777 -1.49331 + 4 4PX -0.07302 0.38823 + 5 4PY 0.10522 -0.07809 + 6 4PZ 0.00000 0.00000 + 7 5PX -0.04012 1.06702 + 8 5PY -0.35798 -0.26623 + 9 5PZ 0.00000 0.00000 + 10 6D 0 -0.54562 0.63866 + 11 6D+1 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 -0.63003 -1.00575 + 14 6D-2 -0.63272 0.41253 + 15 2 H 1S -0.20616 1.62757 + 16 2S 0.04759 0.31296 + 17 3PX -0.16543 1.07202 + 18 3PY -0.28508 -0.24531 + 19 3PZ 0.00000 0.00000 + 20 3 Cl 1S 0.00298 0.00287 + 21 2S 0.09275 0.01819 + 22 3S 0.17335 0.06824 + 23 4S -0.57023 -0.10178 + 24 5PX 0.00726 0.00628 + 25 5PY 0.06090 0.00314 + 26 5PZ 0.00000 0.00000 + 27 6PX -0.02155 -0.03164 + 28 6PY -0.19953 0.01927 + 29 6PZ 0.00000 0.00000 + 30 7PX 0.00456 -0.05530 + 31 7PY -0.33353 -0.04931 + 32 7PZ 0.00000 0.00000 + 33 8D 0 0.19337 0.02841 + 34 8D+1 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 + 36 8D+2 0.31511 0.02763 + 37 8D-2 -0.06704 -0.06732 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04441 + 2 2S -0.09237 0.23202 + 3 3S -0.12313 0.25708 0.30919 + 4 4PX -0.01950 0.04183 0.12654 0.29907 + 5 4PY -0.01387 0.03702 0.03546 0.02216 0.20593 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.01999 0.04679 0.09636 0.17336 0.03836 + 8 5PY -0.00650 0.02340 0.02574 0.03238 0.14637 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00052 -0.00039 0.00115 0.00643 0.00660 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00101 -0.00092 -0.00412 -0.01009 0.01016 + 14 6D-2 0.00085 -0.00227 -0.00321 -0.00427 -0.00560 + 15 2 H 1S -0.02311 0.04986 -0.00686 -0.20787 0.04322 + 16 2S 0.00198 -0.00275 -0.01326 -0.03157 0.02148 + 17 3PX -0.00750 0.01481 0.00892 -0.02314 0.00947 + 18 3PY 0.00041 -0.00046 0.00234 0.01165 0.00567 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00057 -0.00167 -0.00441 -0.00021 -0.00410 + 21 2S -0.00226 0.00596 0.01582 0.00011 0.01205 + 22 3S 0.00445 -0.01218 -0.03055 -0.00263 -0.02672 + 23 4S 0.01188 -0.02284 -0.04401 0.00478 0.01968 + 24 5PX -0.00100 0.00171 0.00769 0.01074 0.00169 + 25 5PY 0.00528 -0.00784 -0.01327 0.00393 0.08067 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00287 -0.00503 -0.02132 -0.03025 -0.00541 + 28 6PY -0.00982 0.01322 0.02489 -0.01025 -0.19013 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00299 -0.00556 -0.02035 -0.03162 -0.00187 + 31 7PY 0.00160 -0.00575 -0.00032 -0.00570 -0.09436 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00235 -0.00463 -0.00582 0.00027 0.01613 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00428 -0.00858 -0.01135 -0.00209 0.02714 + 37 8D-2 -0.00131 0.00303 0.00799 0.01811 0.00435 + 6 7 8 9 10 + 6 4PZ 0.42840 + 7 5PX 0.00000 0.10568 + 8 5PY 0.00000 0.03649 0.10594 + 9 5PZ 0.32149 0.00000 0.00000 0.24237 + 10 6D 0 0.00000 0.00432 0.00499 0.00000 0.00036 + 11 6D+1 -0.01006 0.00000 0.00000 -0.00754 0.00000 + 12 6D-1 -0.00783 0.00000 0.00000 -0.00554 0.00000 + 13 6D+2 0.00000 -0.00462 0.00647 0.00000 0.00014 + 14 6D-2 0.00000 -0.00297 -0.00409 0.00000 -0.00024 + 15 2 H 1S 0.00000 -0.10786 0.01710 0.00000 -0.00346 + 16 2S 0.00000 -0.01590 0.01353 0.00000 0.00002 + 17 3PX 0.00000 -0.01064 0.00502 0.00000 -0.00033 + 18 3PY 0.00000 0.00697 0.00470 0.00000 0.00042 + 19 3PZ 0.01997 0.00000 0.00000 0.01502 0.00000 + 20 3 Cl 1S 0.00000 -0.00087 -0.00054 0.00000 -0.00045 + 21 2S 0.00000 0.00249 -0.00018 0.00000 0.00157 + 22 3S 0.00000 -0.00545 -0.00453 0.00000 -0.00228 + 23 4S 0.00000 0.00356 0.03094 0.00000 -0.00072 + 24 5PX 0.00000 0.01210 0.00357 0.00000 0.00044 + 25 5PY 0.00000 0.01057 0.05915 0.00000 0.00250 + 26 5PZ 0.01472 0.00000 0.00000 0.01982 0.00000 + 27 6PX 0.00000 -0.03244 -0.00992 0.00000 -0.00119 + 28 6PY 0.00000 -0.02587 -0.13902 0.00000 -0.00603 + 29 6PZ -0.04228 0.00000 0.00000 -0.05392 0.00000 + 30 7PX 0.00000 -0.02906 -0.00635 0.00000 -0.00098 + 31 7PY 0.00000 -0.01400 -0.06910 0.00000 -0.00282 + 32 7PZ -0.04667 0.00000 0.00000 -0.05125 0.00000 + 33 8D 0 0.00000 0.00149 0.01163 0.00000 0.00055 + 34 8D+1 -0.00049 0.00000 0.00000 -0.00026 0.00000 + 35 8D-1 0.02654 0.00000 0.00000 0.01983 0.00000 + 36 8D+2 0.00000 0.00116 0.01954 0.00000 0.00088 + 37 8D-2 0.00000 0.01072 0.00401 0.00000 0.00048 + 11 12 13 14 15 + 11 6D+1 0.00024 + 12 6D-1 0.00019 0.00024 + 13 6D+2 0.00000 0.00000 0.00096 + 14 6D-2 0.00000 0.00000 -0.00014 0.00031 + 15 2 H 1S 0.00000 0.00000 0.00974 0.00100 0.18343 + 16 2S 0.00000 0.00000 0.00232 -0.00035 0.02842 + 17 3PX 0.00000 0.00000 0.00128 0.00000 0.02435 + 18 3PY 0.00000 0.00000 -0.00012 -0.00035 -0.00749 + 19 3PZ -0.00047 -0.00036 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 -0.00070 0.00013 -0.00133 + 21 2S 0.00000 0.00000 0.00245 -0.00044 0.00479 + 22 3S 0.00000 0.00000 -0.00391 0.00074 -0.00753 + 23 4S 0.00000 0.00000 -0.00195 -0.00018 -0.00612 + 24 5PX 0.00000 0.00000 -0.00056 0.00264 -0.01252 + 25 5PY 0.00000 0.00000 0.00388 -0.00204 0.01359 + 26 5PZ -0.00031 0.00239 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00141 -0.00652 0.03312 + 28 6PY 0.00000 0.00000 -0.00942 0.00483 -0.03276 + 29 6PZ 0.00090 -0.00584 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00151 -0.00475 0.03139 + 31 7PY 0.00000 0.00000 -0.00451 0.00255 -0.01987 + 32 7PZ 0.00103 -0.00398 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00088 -0.00042 0.00219 + 34 8D+1 0.00001 0.00004 0.00000 0.00000 0.00000 + 35 8D-1 -0.00062 -0.00051 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00156 -0.00062 0.00525 + 37 8D-2 0.00000 0.00000 -0.00044 -0.00041 -0.01159 + 16 17 18 19 20 + 16 2S 0.00653 + 17 3PX 0.00356 0.00360 + 18 3PY -0.00051 -0.00086 0.00065 + 19 3PZ 0.00000 0.00000 0.00000 0.00093 + 20 3 Cl 1S -0.00006 -0.00030 0.00011 0.00000 1.08793 + 21 2S 0.00033 0.00110 -0.00056 0.00000 -0.31993 + 22 3S 0.00158 -0.00152 -0.00001 0.00000 0.03409 + 23 4S 0.00627 -0.00095 0.00152 0.00000 0.04957 + 24 5PX -0.00570 -0.00040 -0.00147 0.00000 -0.00022 + 25 5PY 0.00962 0.00257 0.00238 0.00000 0.00274 + 26 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000 + 27 6PX 0.01485 0.00124 0.00320 0.00000 0.00061 + 28 6PY -0.02239 -0.00625 -0.00558 0.00000 -0.00662 + 29 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 + 30 7PX 0.01227 0.00172 0.00208 0.00000 0.00026 + 31 7PY -0.01121 -0.00395 -0.00271 0.00000 -0.00406 + 32 7PZ 0.00000 0.00000 0.00000 -0.00262 0.00000 + 33 8D 0 0.00201 0.00032 0.00051 0.00000 0.00003 + 34 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00123 0.00000 + 36 8D+2 0.00358 0.00072 0.00073 0.00000 0.00024 + 37 8D-2 -0.00144 -0.00125 0.00082 0.00000 -0.00013 + 21 22 23 24 25 + 21 2S 1.16608 + 22 3S -0.11870 0.26284 + 23 4S -0.18119 0.28638 0.32853 + 24 5PX -0.00040 -0.00331 0.00451 1.07355 + 25 5PY -0.01071 0.01615 0.03781 0.00061 1.03438 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00078 0.00847 -0.01114 -0.18123 -0.00186 + 28 6PY 0.02650 -0.03731 -0.09145 -0.00184 -0.08238 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00130 0.00551 -0.00855 -0.13250 -0.00027 + 31 7PY 0.01563 -0.02583 -0.05218 0.00169 -0.04140 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 -0.00029 -0.00004 0.00436 -0.00071 0.00704 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 -0.00123 0.00106 0.00879 0.00031 0.01205 + 37 8D-2 0.00041 -0.00090 -0.00002 -0.00090 0.00135 + 26 27 28 29 30 + 26 5PZ 1.07399 + 27 6PX 0.00000 0.44500 + 28 6PY 0.00000 0.00537 0.19976 + 29 6PZ -0.18267 0.00000 0.00000 0.44936 + 30 7PX 0.00000 0.32923 0.00159 0.00000 0.24392 + 31 7PY 0.00000 -0.00377 0.09830 0.00000 -0.00387 + 32 7PZ -0.13256 0.00000 0.00000 0.33015 0.00000 + 33 8D 0 0.00000 0.00171 -0.01689 0.00000 0.00151 + 34 8D+1 0.00088 0.00000 0.00000 -0.00220 0.00000 + 35 8D-1 0.00054 0.00000 0.00000 -0.00088 0.00000 + 36 8D+2 0.00000 -0.00089 -0.02890 0.00000 -0.00017 + 37 8D-2 0.00000 0.00278 -0.00329 0.00000 0.00153 + 31 32 33 34 35 + 31 7PY 0.04937 + 32 7PZ 0.00000 0.24314 + 33 8D 0 -0.00805 0.00000 0.00154 + 34 8D+1 0.00000 -0.00159 0.00000 0.00001 + 35 8D-1 0.00000 -0.00162 0.00000 -0.00004 0.00165 + 36 8D+2 -0.01373 0.00000 0.00260 0.00000 0.00000 + 37 8D-2 -0.00173 0.00000 0.00027 0.00000 0.00000 + 36 37 + 36 8D+2 0.00448 + 37 8D-2 0.00026 0.00119 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04441 + 2 2S -0.09237 0.23202 + 3 3S -0.12313 0.25708 0.30919 + 4 4PX -0.01950 0.04183 0.12654 0.29907 + 5 4PY -0.01387 0.03702 0.03546 0.02216 0.20593 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.01999 0.04679 0.09636 0.17336 0.03836 + 8 5PY -0.00650 0.02340 0.02574 0.03238 0.14637 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00052 -0.00039 0.00115 0.00643 0.00660 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00101 -0.00092 -0.00412 -0.01009 0.01016 + 14 6D-2 0.00085 -0.00227 -0.00321 -0.00427 -0.00560 + 15 2 H 1S -0.02311 0.04986 -0.00686 -0.20787 0.04322 + 16 2S 0.00198 -0.00275 -0.01326 -0.03157 0.02148 + 17 3PX -0.00750 0.01481 0.00892 -0.02314 0.00947 + 18 3PY 0.00041 -0.00046 0.00234 0.01165 0.00567 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00057 -0.00167 -0.00441 -0.00021 -0.00410 + 21 2S -0.00226 0.00596 0.01582 0.00011 0.01205 + 22 3S 0.00445 -0.01218 -0.03055 -0.00263 -0.02672 + 23 4S 0.01188 -0.02284 -0.04401 0.00478 0.01968 + 24 5PX -0.00100 0.00171 0.00769 0.01074 0.00169 + 25 5PY 0.00528 -0.00784 -0.01327 0.00393 0.08067 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00287 -0.00503 -0.02132 -0.03025 -0.00541 + 28 6PY -0.00982 0.01322 0.02489 -0.01025 -0.19013 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00299 -0.00556 -0.02035 -0.03162 -0.00187 + 31 7PY 0.00160 -0.00575 -0.00032 -0.00570 -0.09436 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00235 -0.00463 -0.00582 0.00027 0.01613 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00428 -0.00858 -0.01135 -0.00209 0.02714 + 37 8D-2 -0.00131 0.00303 0.00799 0.01811 0.00435 + 6 7 8 9 10 + 6 4PZ 0.42840 + 7 5PX 0.00000 0.10568 + 8 5PY 0.00000 0.03649 0.10594 + 9 5PZ 0.32149 0.00000 0.00000 0.24237 + 10 6D 0 0.00000 0.00432 0.00499 0.00000 0.00036 + 11 6D+1 -0.01006 0.00000 0.00000 -0.00754 0.00000 + 12 6D-1 -0.00783 0.00000 0.00000 -0.00554 0.00000 + 13 6D+2 0.00000 -0.00462 0.00647 0.00000 0.00014 + 14 6D-2 0.00000 -0.00297 -0.00409 0.00000 -0.00024 + 15 2 H 1S 0.00000 -0.10786 0.01710 0.00000 -0.00346 + 16 2S 0.00000 -0.01590 0.01353 0.00000 0.00002 + 17 3PX 0.00000 -0.01064 0.00502 0.00000 -0.00033 + 18 3PY 0.00000 0.00697 0.00470 0.00000 0.00042 + 19 3PZ 0.01997 0.00000 0.00000 0.01502 0.00000 + 20 3 Cl 1S 0.00000 -0.00087 -0.00054 0.00000 -0.00045 + 21 2S 0.00000 0.00249 -0.00018 0.00000 0.00157 + 22 3S 0.00000 -0.00545 -0.00453 0.00000 -0.00228 + 23 4S 0.00000 0.00356 0.03094 0.00000 -0.00072 + 24 5PX 0.00000 0.01210 0.00357 0.00000 0.00044 + 25 5PY 0.00000 0.01057 0.05915 0.00000 0.00250 + 26 5PZ 0.01472 0.00000 0.00000 0.01982 0.00000 + 27 6PX 0.00000 -0.03244 -0.00992 0.00000 -0.00119 + 28 6PY 0.00000 -0.02587 -0.13902 0.00000 -0.00603 + 29 6PZ -0.04228 0.00000 0.00000 -0.05392 0.00000 + 30 7PX 0.00000 -0.02906 -0.00635 0.00000 -0.00098 + 31 7PY 0.00000 -0.01400 -0.06910 0.00000 -0.00282 + 32 7PZ -0.04667 0.00000 0.00000 -0.05125 0.00000 + 33 8D 0 0.00000 0.00149 0.01163 0.00000 0.00055 + 34 8D+1 -0.00049 0.00000 0.00000 -0.00026 0.00000 + 35 8D-1 0.02654 0.00000 0.00000 0.01983 0.00000 + 36 8D+2 0.00000 0.00116 0.01954 0.00000 0.00088 + 37 8D-2 0.00000 0.01072 0.00401 0.00000 0.00048 + 11 12 13 14 15 + 11 6D+1 0.00024 + 12 6D-1 0.00019 0.00024 + 13 6D+2 0.00000 0.00000 0.00096 + 14 6D-2 0.00000 0.00000 -0.00014 0.00031 + 15 2 H 1S 0.00000 0.00000 0.00974 0.00100 0.18343 + 16 2S 0.00000 0.00000 0.00232 -0.00035 0.02842 + 17 3PX 0.00000 0.00000 0.00128 0.00000 0.02435 + 18 3PY 0.00000 0.00000 -0.00012 -0.00035 -0.00749 + 19 3PZ -0.00047 -0.00036 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 -0.00070 0.00013 -0.00133 + 21 2S 0.00000 0.00000 0.00245 -0.00044 0.00479 + 22 3S 0.00000 0.00000 -0.00391 0.00074 -0.00753 + 23 4S 0.00000 0.00000 -0.00195 -0.00018 -0.00612 + 24 5PX 0.00000 0.00000 -0.00056 0.00264 -0.01252 + 25 5PY 0.00000 0.00000 0.00388 -0.00204 0.01359 + 26 5PZ -0.00031 0.00239 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00141 -0.00652 0.03312 + 28 6PY 0.00000 0.00000 -0.00942 0.00483 -0.03276 + 29 6PZ 0.00090 -0.00584 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00151 -0.00475 0.03139 + 31 7PY 0.00000 0.00000 -0.00451 0.00255 -0.01987 + 32 7PZ 0.00103 -0.00398 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00088 -0.00042 0.00219 + 34 8D+1 0.00001 0.00004 0.00000 0.00000 0.00000 + 35 8D-1 -0.00062 -0.00051 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00156 -0.00062 0.00525 + 37 8D-2 0.00000 0.00000 -0.00044 -0.00041 -0.01159 + 16 17 18 19 20 + 16 2S 0.00653 + 17 3PX 0.00356 0.00360 + 18 3PY -0.00051 -0.00086 0.00065 + 19 3PZ 0.00000 0.00000 0.00000 0.00093 + 20 3 Cl 1S -0.00006 -0.00030 0.00011 0.00000 1.08793 + 21 2S 0.00033 0.00110 -0.00056 0.00000 -0.31993 + 22 3S 0.00158 -0.00152 -0.00001 0.00000 0.03409 + 23 4S 0.00627 -0.00095 0.00152 0.00000 0.04957 + 24 5PX -0.00570 -0.00040 -0.00147 0.00000 -0.00022 + 25 5PY 0.00962 0.00257 0.00238 0.00000 0.00274 + 26 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000 + 27 6PX 0.01485 0.00124 0.00320 0.00000 0.00061 + 28 6PY -0.02239 -0.00625 -0.00558 0.00000 -0.00662 + 29 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 + 30 7PX 0.01227 0.00172 0.00208 0.00000 0.00026 + 31 7PY -0.01121 -0.00395 -0.00271 0.00000 -0.00406 + 32 7PZ 0.00000 0.00000 0.00000 -0.00262 0.00000 + 33 8D 0 0.00201 0.00032 0.00051 0.00000 0.00003 + 34 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00123 0.00000 + 36 8D+2 0.00358 0.00072 0.00073 0.00000 0.00024 + 37 8D-2 -0.00144 -0.00125 0.00082 0.00000 -0.00013 + 21 22 23 24 25 + 21 2S 1.16608 + 22 3S -0.11870 0.26284 + 23 4S -0.18119 0.28638 0.32853 + 24 5PX -0.00040 -0.00331 0.00451 1.07355 + 25 5PY -0.01071 0.01615 0.03781 0.00061 1.03438 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00078 0.00847 -0.01114 -0.18123 -0.00186 + 28 6PY 0.02650 -0.03731 -0.09145 -0.00184 -0.08238 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00130 0.00551 -0.00855 -0.13250 -0.00027 + 31 7PY 0.01563 -0.02583 -0.05218 0.00169 -0.04140 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 -0.00029 -0.00004 0.00436 -0.00071 0.00704 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 -0.00123 0.00106 0.00879 0.00031 0.01205 + 37 8D-2 0.00041 -0.00090 -0.00002 -0.00090 0.00135 + 26 27 28 29 30 + 26 5PZ 1.07399 + 27 6PX 0.00000 0.44500 + 28 6PY 0.00000 0.00537 0.19976 + 29 6PZ -0.18267 0.00000 0.00000 0.44936 + 30 7PX 0.00000 0.32923 0.00159 0.00000 0.24392 + 31 7PY 0.00000 -0.00377 0.09830 0.00000 -0.00387 + 32 7PZ -0.13256 0.00000 0.00000 0.33015 0.00000 + 33 8D 0 0.00000 0.00171 -0.01689 0.00000 0.00151 + 34 8D+1 0.00088 0.00000 0.00000 -0.00220 0.00000 + 35 8D-1 0.00054 0.00000 0.00000 -0.00088 0.00000 + 36 8D+2 0.00000 -0.00089 -0.02890 0.00000 -0.00017 + 37 8D-2 0.00000 0.00278 -0.00329 0.00000 0.00153 + 31 32 33 34 35 + 31 7PY 0.04937 + 32 7PZ 0.00000 0.24314 + 33 8D 0 -0.00805 0.00000 0.00154 + 34 8D+1 0.00000 -0.00159 0.00000 0.00001 + 35 8D-1 0.00000 -0.00162 0.00000 -0.00004 0.00165 + 36 8D+2 -0.01373 0.00000 0.00260 0.00000 0.00000 + 37 8D-2 -0.00173 0.00000 0.00027 0.00000 0.00000 + 36 37 + 36 8D+2 0.00448 + 37 8D-2 0.00026 0.00119 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08882 + 2 2S -0.04160 0.46403 + 3 3S -0.04527 0.40733 0.61837 + 4 4PX 0.00000 0.00000 0.00000 0.59813 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41187 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.17380 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.14675 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00223 0.02910 -0.00673 0.11254 0.00517 + 16 2S 0.00025 -0.00194 -0.01708 0.00656 0.00099 + 17 3PX -0.00148 0.01282 0.00679 0.01634 0.00227 + 18 3PY -0.00002 0.00009 -0.00039 0.00280 0.00185 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 21 2S 0.00000 0.00000 0.00074 0.00000 -0.00002 + 22 3S 0.00002 -0.00077 -0.00863 0.00000 0.00262 + 23 4S 0.00045 -0.00554 -0.02481 0.00000 -0.00373 + 24 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PY 0.00000 -0.00002 -0.00048 0.00000 -0.00037 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00000 -0.00092 0.00000 + 28 6PY -0.00011 0.00189 0.00989 0.00000 0.03792 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00000 -0.00459 0.00000 + 31 7PY 0.00018 -0.00358 -0.00034 0.00000 0.02671 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 -0.00003 0.00053 0.00107 0.00000 0.00244 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 -0.00008 0.00169 0.00360 0.00000 0.00713 + 37 8D-2 0.00000 0.00000 0.00000 0.00156 0.00000 + 6 7 8 9 10 + 6 4PZ 0.85680 + 7 5PX 0.00000 0.21136 + 8 5PY 0.00000 0.00000 0.21188 + 9 5PZ 0.32231 0.00000 0.00000 0.48474 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.13081 0.00458 0.00000 0.00079 + 16 2S 0.00000 0.01223 0.00230 0.00000 0.00000 + 17 3PX 0.00000 0.00225 0.00109 0.00000 0.00006 + 18 3PY 0.00000 0.00152 0.00340 0.00000 0.00002 + 19 3PZ 0.00757 0.00000 0.00000 0.01159 0.00000 + 20 3 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 21 2S 0.00000 0.00000 0.00003 0.00000 0.00000 + 22 3S 0.00000 0.00000 0.00300 0.00000 0.00015 + 23 4S 0.00000 0.00000 -0.02589 0.00000 0.00004 + 24 5PX 0.00000 0.00028 0.00000 0.00000 0.00000 + 25 5PY 0.00000 0.00000 -0.00580 0.00000 -0.00001 + 26 5PZ 0.00001 0.00000 0.00000 0.00046 0.00000 + 27 6PX 0.00000 -0.00792 0.00000 0.00000 0.00000 + 28 6PY 0.00000 0.00000 0.09623 0.00000 0.00070 + 29 6PZ -0.00129 0.00000 0.00000 -0.01316 0.00000 + 30 7PX 0.00000 -0.01843 0.00000 0.00000 0.00000 + 31 7PY 0.00000 0.00000 0.04923 0.00000 0.00010 + 32 7PZ -0.00677 0.00000 0.00000 -0.03250 0.00000 + 33 8D 0 0.00000 0.00000 0.00237 0.00000 0.00006 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00228 0.00000 0.00000 0.00727 0.00000 + 36 8D+2 0.00000 0.00000 0.00691 0.00000 0.00012 + 37 8D-2 0.00000 0.00393 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00047 + 12 6D-1 0.00000 0.00048 + 13 6D+2 0.00000 0.00000 0.00192 + 14 6D-2 0.00000 0.00000 0.00000 0.00063 + 15 2 H 1S 0.00000 0.00000 0.00349 -0.00017 0.36687 + 16 2S 0.00000 0.00000 0.00009 0.00001 0.03892 + 17 3PX 0.00000 0.00000 0.00028 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00004 0.00018 0.00000 + 19 3PZ 0.00029 -0.00005 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 + 22 3S 0.00000 0.00000 0.00043 0.00000 -0.00028 + 23 4S 0.00000 0.00000 0.00019 0.00000 -0.00104 + 24 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 25 5PY 0.00000 0.00000 -0.00003 0.00000 0.00003 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00000 0.00045 -0.00112 + 28 6PY 0.00000 0.00000 0.00189 0.00000 -0.00224 + 29 6PZ 0.00000 0.00041 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00000 0.00062 -0.00715 + 31 7PY 0.00000 0.00000 0.00029 0.00000 -0.00917 + 32 7PZ 0.00000 0.00052 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00012 0.00000 -0.00011 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00010 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00040 0.00000 -0.00029 + 37 8D-2 0.00000 0.00000 0.00000 0.00008 0.00083 + 16 17 18 19 20 + 16 2S 0.01305 + 17 3PX 0.00000 0.00719 + 18 3PY 0.00000 0.00000 0.00130 + 19 3PZ 0.00000 0.00000 0.00000 0.00186 + 20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17585 + 21 2S 0.00002 0.00000 0.00000 0.00000 -0.17676 + 22 3S 0.00047 -0.00003 0.00000 0.00000 -0.00358 + 23 4S 0.00356 -0.00007 -0.00024 0.00000 0.00459 + 24 5PX 0.00007 0.00000 0.00000 0.00000 0.00000 + 25 5PY 0.00024 0.00000 0.00000 0.00000 0.00000 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX -0.00182 -0.00001 0.00015 0.00000 0.00000 + 28 6PY -0.00555 -0.00028 0.00045 0.00000 0.00000 + 29 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 30 7PX -0.00480 0.00003 0.00043 0.00000 0.00000 + 31 7PY -0.00889 -0.00082 0.00081 0.00000 0.00000 + 32 7PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 + 33 8D 0 -0.00016 -0.00001 0.00004 0.00000 0.00000 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 36 8D+2 -0.00030 -0.00004 0.00005 0.00000 0.00000 + 37 8D-2 0.00016 0.00004 0.00009 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 2.33217 + 22 3S -0.03929 0.52569 + 23 4S -0.11146 0.48316 0.65705 + 24 5PX 0.00000 0.00000 0.00000 2.14709 + 25 5PY 0.00000 0.00000 0.00000 0.00000 2.06876 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00000 -0.12331 0.00000 + 28 6PY 0.00000 0.00000 0.00000 0.00000 -0.05605 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00000 -0.02373 0.00000 + 31 7PY 0.00000 0.00000 0.00000 0.00000 -0.00741 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PZ 2.14799 + 27 6PX 0.00000 0.89001 + 28 6PY 0.00000 0.00000 0.39952 + 29 6PZ -0.12429 0.00000 0.00000 0.89872 + 30 7PX 0.00000 0.40784 0.00000 0.00000 0.48784 + 31 7PY 0.00000 0.00000 0.12177 0.00000 0.00000 + 32 7PZ -0.02374 0.00000 0.00000 0.40897 0.00000 + 33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PY 0.09874 + 32 7PZ 0.00000 0.48628 + 33 8D 0 0.00000 0.00000 0.00307 + 34 8D+1 0.00000 0.00000 0.00000 0.00002 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00330 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 + 36 8D+2 0.00895 + 37 8D-2 0.00000 0.00238 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99890 0.99945 0.99945 0.00000 + 2 2S 0.86405 0.43202 0.43202 0.00000 + 3 3S 0.94405 0.47203 0.47203 0.00000 + 4 4PX 0.90622 0.45311 0.45311 0.00000 + 5 4PY 0.64160 0.32080 0.32080 0.00000 + 6 4PZ 1.18090 0.59045 0.59045 0.00000 + 7 5PX 0.50983 0.25491 0.25491 0.00000 + 8 5PY 0.49610 0.24805 0.24805 0.00000 + 9 5PZ 0.78072 0.39036 0.39036 0.00000 + 10 6D 0 0.00272 0.00136 0.00136 0.00000 + 11 6D+1 0.00076 0.00038 0.00038 0.00000 + 12 6D-1 0.00146 0.00073 0.00073 0.00000 + 13 6D+2 0.00910 0.00455 0.00455 0.00000 + 14 6D-2 0.00180 0.00090 0.00090 0.00000 + 15 2 H 1S 0.66263 0.33132 0.33132 0.00000 + 16 2S 0.03837 0.01919 0.01919 0.00000 + 17 3PX 0.04642 0.02321 0.02321 0.00000 + 18 3PY 0.01255 0.00627 0.00627 0.00000 + 19 3PZ 0.02095 0.01048 0.01048 0.00000 + 20 3 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 21 2S 2.00543 1.00271 1.00271 0.00000 + 22 3S 0.96295 0.48147 0.48147 0.00000 + 23 4S 0.97626 0.48813 0.48813 0.00000 + 24 5PX 2.00042 1.00021 1.00021 0.00000 + 25 5PY 1.99885 0.99942 0.99942 0.00000 + 26 5PZ 2.00043 1.00021 1.00021 0.00000 + 27 6PX 1.16335 0.58168 0.58168 0.00000 + 28 6PY 0.60603 0.30301 0.30301 0.00000 + 29 6PZ 1.16934 0.58467 0.58467 0.00000 + 30 7PX 0.83806 0.41903 0.41903 0.00000 + 31 7PY 0.26763 0.13381 0.13381 0.00000 + 32 7PZ 0.83244 0.41622 0.41622 0.00000 + 33 8D 0 0.00938 0.00469 0.00469 0.00000 + 34 8D+1 0.00002 0.00001 0.00001 0.00000 + 35 8D-1 0.01298 0.00649 0.00649 0.00000 + 36 8D+2 0.02813 0.01406 0.01406 0.00000 + 37 8D-2 0.00906 0.00453 0.00453 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.876858 0.350093 0.111261 + 2 H 0.350093 0.468116 -0.037280 + 3 Cl 0.111261 -0.037280 16.806879 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 Cl 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.338212 0.000000 + 2 H 0.219071 0.000000 + 3 Cl 0.119141 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.119141 0.000000 + 3 Cl 0.119141 0.000000 + Electronic spatial extent (au): = 105.0138 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.7660 Y= 0.1286 Z= 0.0000 Tot= 1.7707 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.7742 YY= -16.4970 ZZ= -19.0028 + XY= -2.6627 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6505 YY= 0.9277 ZZ= -1.5782 + XY= -2.6627 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.5488 YYY= 0.8112 ZZZ= 0.0000 XYY= -3.7508 + XXY= 3.7491 XXZ= 0.0000 XZZ= -0.2865 YZZ= 0.9406 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.7334 YYYY= -77.5006 ZZZZ= -18.1216 XXXY= -0.7806 + XXXZ= 0.0000 YYYX= -3.5006 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.8172 XXZZ= -6.3060 YYZZ= -18.2276 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4993 + N-N= 5.073237965498D+01 E-N=-1.374806527339D+03 KE= 5.348404096605D+02 + Symmetry A' KE= 4.840578069955D+02 + Symmetry A" KE= 5.078260266505D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.881969 137.133824 + 2 O -20.642911 29.205608 + 3 O -10.604449 21.793562 + 4 O -8.072683 20.619878 + 5 O -8.067517 20.654428 + 6 O -8.067298 20.655010 + 7 O -1.405594 2.674882 + 8 O -1.060175 3.109998 + 9 O -0.713298 2.043174 + 10 O -0.605678 2.195140 + 11 O -0.592029 2.361467 + 12 O -0.466081 2.432084 + 13 O -0.442345 2.541151 + 14 V 0.104823 2.233535 + 15 V 0.205514 1.219362 + 16 V 0.699670 3.036979 + 17 V 0.746987 3.104418 + 18 V 0.747578 3.042006 + 19 V 0.770906 2.373614 + 20 V 0.821310 3.176852 + 21 V 0.917773 2.433686 + 22 V 0.919318 2.599585 + 23 V 0.956328 2.105136 + 24 V 0.958641 2.097179 + 25 V 1.209226 2.960647 + 26 V 1.245419 3.346319 + 27 V 1.315569 2.958593 + 28 V 1.332114 3.696493 + 29 V 1.541882 2.079381 + 30 V 1.637208 2.379838 + 31 V 2.021872 3.917594 + 32 V 2.389791 4.325121 + 33 V 2.952310 4.240802 + 34 V 3.217578 4.632308 + 35 V 3.242230 4.447518 + 36 V 3.274672 4.727599 + 37 V 3.979487 5.618534 + Total kinetic energy from orbitals= 5.348404096605D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1O1\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl + ,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-5 + 34.8727071\MP2=-535.2021261\MP3=-535.2168437\PUHF=-534.8727071\PMP2-0= + -535.2021261\MP4SDQ=-535.2211026\CCSD=-535.2210832\CCSD(T)=-535.228989 + \RMSD=9.092e-09\PG=CS [SG(Cl1H1O1)]\\@ + + + Democracy is the recurrent suspicion that more than half of the people + are right more than half of the time. + -- E. B. White + Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:06 2019. diff --git a/Ref/Molecules/g09/Li2.inp b/Ref/Molecules/g09/Li2.inp deleted file mode 100644 index 00a5944..0000000 --- a/Ref/Molecules/g09/Li2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Li -Li,1,R - -R=2.72127987 diff --git a/Ref/Molecules/g09/Li2.out b/Ref/Molecules/g09/Li2.out new file mode 100644 index 0000000..b4c56d6 --- /dev/null +++ b/Ref/Molecules/g09/Li2.out @@ -0,0 +1,1273 @@ + Entering Gaussian System, Link 0=g09 + Input=Li2.inp + Output=Li2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39960.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39961. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:06 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + Li 1 R + Variables: + R 2.72128 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 7 + AtmWgt= 7.0160045 7.0160045 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 -4.0100000 + NMagM= 3.2564240 3.2564240 + AtZNuc= 3.0000000 3.0000000 + Leave Link 101 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 3 0 0.000000 0.000000 2.721280 + --------------------------------------------------------------------- + Stoichiometry Li2 + Framework group D*H[C*(Li.Li)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 1.360640 + 2 3 0 0.000000 0.000000 -1.360640 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 + Leave Link 202 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + Atom Li2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li2 Shell 8 S 6 bf 16 - 16 0.000000000000 0.000000000000 -2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 64 primitive gaussians, 30 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 1.7501304918 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.8376167032455 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941503. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.8598426286236 + DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8598426286236 IErMin= 1 ErrMin= 1.16D-02 + ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 3.60D-03 + IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.19D-03 MaxDP=3.34D-02 OVMax= 9.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.8639956660584 Delta-E= -0.004153037435 Rises=F Damp=T + DIIS: error= 6.88D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8639956660584 IErMin= 2 ErrMin= 6.88D-03 + ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 3.60D-03 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 + Coeff-Com: -0.124D+01 0.224D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.116D+01 0.216D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=3.69D-03 MaxDP=2.55D-02 DE=-4.15D-03 OVMax= 3.17D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -14.8697453696822 Delta-E= -0.005749703624 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8697453696822 IErMin= 3 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 1.15D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.677D+00-0.123D+01 0.155D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.670D+00-0.122D+01 0.155D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=4.66D-04 MaxDP=3.08D-03 DE=-5.75D-03 OVMax= 1.35D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -14.8698191067335 Delta-E= -0.000073737051 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8698191067335 IErMin= 4 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 9.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: -0.349D+00 0.637D+00-0.876D+00 0.159D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.349D+00 0.636D+00-0.874D+00 0.159D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=8.97D-05 MaxDP=7.51D-04 DE=-7.37D-05 OVMax= 2.27D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -14.8698209642900 Delta-E= -0.000001857557 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8698209642900 IErMin= 5 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 + Coeff: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=9.87D-05 DE=-1.86D-06 OVMax= 2.00D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -14.8698209822306 Delta-E= -0.000000017941 Rises=F Damp=F + DIIS: error= 3.01D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8698209822306 IErMin= 6 ErrMin= 3.01D-06 + ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 1.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 + Coeff: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.32D-06 MaxDP=1.35D-05 DE=-1.79D-08 OVMax= 4.18D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -14.8698209828652 Delta-E= -0.000000000635 Rises=F Damp=F + DIIS: error= 3.92D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8698209828652 IErMin= 7 ErrMin= 3.92D-07 + ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-13 BMatP= 5.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 + Coeff: 0.130D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=1.55D-06 DE=-6.35D-10 OVMax= 4.63D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -14.8698209828747 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.40D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8698209828747 IErMin= 8 ErrMin= 5.40D-08 + ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 9.20D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 + Coeff-Com: -0.412D+00 0.134D+01 + Coeff: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 + Coeff: -0.412D+00 0.134D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=4.94D-08 MaxDP=4.01D-07 DE=-9.44D-12 OVMax= 8.98D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -14.8698209828750 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.68D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8698209828750 IErMin= 9 ErrMin= 2.68D-09 + ErrMax= 2.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-17 BMatP= 3.20D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 + Coeff-Com: 0.412D-01-0.163D+00 0.113D+01 + Coeff: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 + Coeff: 0.412D-01-0.163D+00 0.113D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.31D-09 MaxDP=2.10D-08 DE=-2.95D-13 OVMax= 4.14D-08 + + SCF Done: E(ROHF) = -14.8698209829 A.U. after 9 cycles + NFock= 9 Conv=0.23D-08 -V/T= 1.9964 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.93D-04 + Largest core mixing into a valence orbital is 2.72D-04 + Largest valence mixing into a core orbital is 3.93D-04 + Largest core mixing into a valence orbital is 2.72D-04 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 3 NBE= 3 NFC= 2 NFV= 0 + NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25 + Singles contribution to E2= -0.1511278006D-17 + Leave Link 801 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33371148 + LASXX= 1104 LTotXX= 1104 LenRXX= 2406 + LTotAB= 1302 MaxLAS= 7332 LenRXY= 0 + NonZer= 3510 LenScr= 720896 LnRSAI= 7332 + LnScr1= 720896 LExtra= 0 Total= 1451530 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 33371148 + LASXX= 1104 LTotXX= 1104 LenRXX= 2296 + LTotAB= 1192 MaxLAS= 7332 LenRXY= 0 + NonZer= 3400 LenScr= 720896 LnRSAI= 7332 + LnScr1= 720896 LExtra= 0 Total= 1451420 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3216344543D-01 E2= -0.1911424679D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1015954450D+01 + E2 = -0.1911424679D-01 EUMP2 = -0.14888935229670D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14888935230D+02 + Leave Link 804 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.71491439D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6080396D-03 conv= 1.00D-05. + RLE energy= -0.0185186240 + E3= -0.65343638D-02 EROMP3= -0.14895469593D+02 + E4(SDQ)= -0.27975903D-02 ROMP4(SDQ)= -0.14898267184D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18499467E-01 E(Corr)= -14.888320450 + NORM(A)= 0.10148852D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7986649D-02 conv= 1.00D-05. + RLE energy= -0.0190412261 + DE(Corr)= -0.24845938E-01 E(CORR)= -14.894666921 Delta=-6.35D-03 + NORM(A)= 0.10158296D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4940795D-02 conv= 1.00D-05. + RLE energy= -0.0206087892 + DE(Corr)= -0.25085560E-01 E(CORR)= -14.894906542 Delta=-2.40D-04 + NORM(A)= 0.10190752D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5354868D-02 conv= 1.00D-05. + RLE energy= 0.0353304174 + DE(Corr)= -0.25867596E-01 E(CORR)= -14.895688579 Delta=-7.82D-04 + NORM(A)= 0.11688686D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2671571D-01 conv= 1.00D-05. + RLE energy= -0.0206672004 + DE(Corr)= 0.81961391E-02 E(CORR)= -14.861624844 Delta= 3.41D-02 + NORM(A)= 0.10195397D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4514909D-02 conv= 1.00D-05. + RLE energy= -0.0339787783 + DE(Corr)= -0.25961526E-01 E(CORR)= -14.895782509 Delta=-3.42D-02 + NORM(A)= 0.10664931D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4264942D-02 conv= 1.00D-05. + RLE energy= -0.0316900423 + DE(Corr)= -0.32336152E-01 E(CORR)= -14.902157135 Delta=-6.37D-03 + NORM(A)= 0.10551464D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.6803223D-03 conv= 1.00D-05. + RLE energy= -0.0308306948 + DE(Corr)= -0.31232490E-01 E(CORR)= -14.901053473 Delta= 1.10D-03 + NORM(A)= 0.10512816D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6422387D-04 conv= 1.00D-05. + RLE energy= -0.0309035270 + DE(Corr)= -0.30822954E-01 E(CORR)= -14.900643937 Delta= 4.10D-04 + NORM(A)= 0.10515708D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8772988D-04 conv= 1.00D-05. + RLE energy= -0.0308123817 + DE(Corr)= -0.30856842E-01 E(CORR)= -14.900677824 Delta=-3.39D-05 + NORM(A)= 0.10511576D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4965628D-05 conv= 1.00D-05. + RLE energy= -0.0308119395 + DE(Corr)= -0.30812557E-01 E(CORR)= -14.900633540 Delta= 4.43D-05 + NORM(A)= 0.10511541D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2169422D-05 conv= 1.00D-05. + RLE energy= -0.0308123011 + DE(Corr)= -0.30812118E-01 E(CORR)= -14.900633101 Delta= 4.39D-07 + NORM(A)= 0.10511563D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9935930D-06 conv= 1.00D-05. + RLE energy= -0.0308124134 + DE(Corr)= -0.30812354E-01 E(CORR)= -14.900633337 Delta=-2.36D-07 + NORM(A)= 0.10511567D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9231237D-07 conv= 1.00D-05. + RLE energy= -0.0308123485 + DE(Corr)= -0.30812395E-01 E(CORR)= -14.900633378 Delta=-4.09D-08 + NORM(A)= 0.10511564D+01 + CI/CC converged in 14 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 3 3 6 6 -0.117612D+00 + ABAB 3 3 5 5 -0.117612D+00 + Largest amplitude= 1.18D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14900633378D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -2.44881 -2.44853 -0.17944 + Alpha virt. eigenvalues -- 0.00778 0.03237 0.03237 0.04457 0.06668 + Alpha virt. eigenvalues -- 0.06668 0.08454 0.14299 0.16330 0.16330 + Alpha virt. eigenvalues -- 0.17604 0.21560 0.21560 0.25449 0.32769 + Alpha virt. eigenvalues -- 0.34455 0.34455 0.37163 0.37163 0.42169 + Alpha virt. eigenvalues -- 0.42169 0.47795 0.54348 0.54348 0.87865 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V + Eigenvalues -- -2.44881 -2.44853 -0.17944 0.00778 0.03237 + 1 1 Li 1S 0.70647 0.70648 -0.13341 -0.06522 0.00000 + 2 2S 0.00668 0.00301 0.27723 0.18329 0.00000 + 3 3S -0.00265 -0.01689 0.27920 -0.83042 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 + 6 4PZ 0.00142 0.00777 -0.10271 0.09914 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 + 9 5PZ -0.00084 0.00434 -0.00185 0.88750 0.00000 + 10 6D 0 0.00032 -0.00294 0.00691 -0.00211 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00393 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.70647 -0.70648 -0.13341 0.06522 0.00000 + 16 2S 0.00668 -0.00301 0.27723 -0.18329 0.00000 + 17 3S -0.00265 0.01689 0.27920 0.83042 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 + 20 4PZ -0.00142 0.00777 0.10271 0.09914 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 + 23 5PZ 0.00084 0.00434 0.00185 0.88750 0.00000 + 24 6D 0 0.00032 0.00294 0.00691 0.00211 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00393 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.03237 0.04457 0.06668 0.06668 0.08454 + 1 1 Li 1S 0.00000 0.00730 0.00000 0.00000 -0.12700 + 2 2S 0.00000 -0.13804 0.00000 0.00000 -0.02217 + 3 3S 0.00000 0.53885 0.00000 0.00000 5.35640 + 4 4PX 0.11300 0.00000 0.01260 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.01260 0.00000 + 6 4PZ 0.00000 0.10816 0.00000 0.00000 0.07066 + 7 5PX 0.46728 0.00000 1.34095 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 1.34095 0.00000 + 9 5PZ 0.00000 0.81132 0.00000 0.00000 -2.58431 + 10 6D 0 0.00000 -0.00243 0.00000 0.00000 0.07061 + 11 6D+1 0.00393 0.00000 0.00508 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00730 0.00000 0.00000 0.12700 + 16 2S 0.00000 -0.13804 0.00000 0.00000 0.02217 + 17 3S 0.00000 0.53885 0.00000 0.00000 -5.35640 + 18 4PX 0.11300 0.00000 -0.01260 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.01260 0.00000 + 20 4PZ 0.00000 -0.10816 0.00000 0.00000 0.07066 + 21 5PX 0.46728 0.00000 -1.34095 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 -1.34095 0.00000 + 23 5PZ 0.00000 -0.81132 0.00000 0.00000 -2.58431 + 24 6D 0 0.00000 -0.00243 0.00000 0.00000 -0.07061 + 25 6D+1 -0.00393 0.00000 0.00508 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 0.14299 0.16330 0.16330 0.17604 0.21560 + 1 1 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 + 2 2S 0.69854 0.00000 0.00000 1.12900 0.00000 + 3 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 + 4 4PX 0.00000 0.00000 0.81881 0.00000 -0.95070 + 5 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 + 6 4PZ -0.56435 0.00000 0.00000 0.55991 0.00000 + 7 5PX 0.00000 0.00000 -0.55268 0.00000 0.95837 + 8 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 + 9 5PZ 0.93161 0.00000 0.00000 -0.28374 0.00000 + 10 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 + 11 6D+1 0.00000 0.00000 -0.01284 0.00000 -0.15822 + 12 6D-1 0.00000 -0.01284 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 + 16 2S 0.69854 0.00000 0.00000 1.12900 0.00000 + 17 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 + 18 4PX 0.00000 0.00000 0.81881 0.00000 0.95070 + 19 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 + 20 4PZ 0.56435 0.00000 0.00000 -0.55991 0.00000 + 21 5PX 0.00000 0.00000 -0.55268 0.00000 -0.95837 + 22 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 + 23 5PZ -0.93161 0.00000 0.00000 0.28374 0.00000 + 24 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 + 25 6D+1 0.00000 0.00000 0.01284 0.00000 -0.15822 + 26 6D-1 0.00000 0.01284 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.21560 0.25449 0.32769 0.34455 0.34455 + 1 1 Li 1S 0.00000 -0.10281 -0.03356 0.00000 0.00000 + 2 2S 0.00000 -1.20945 -1.24467 0.00000 0.00000 + 3 3S 0.00000 6.10933 5.54527 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.95070 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.95837 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000 + 10 6D 0 0.00000 -0.12491 0.60038 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703 + 15 2 Li 1S 0.00000 0.10281 0.03356 0.00000 0.00000 + 16 2S 0.00000 1.20945 1.24467 0.00000 0.00000 + 17 3S 0.00000 -6.10933 -5.54527 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.95070 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY -0.95837 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000 + 24 6D 0 0.00000 0.12491 -0.60038 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703 + 21 22 23 24 25 + (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 0.37163 0.37163 0.42169 0.42169 0.47795 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.65752 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.36669 + 4 4PX 0.00000 0.23823 0.00000 0.00000 0.00000 + 5 4PY 0.23823 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.09487 + 7 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000 + 8 5PY -0.08718 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.41414 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081 + 11 6D+1 0.00000 0.61243 0.00000 0.00000 0.00000 + 12 6D-1 0.61243 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.78778 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.78778 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.65752 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.36669 + 18 4PX 0.00000 0.23823 0.00000 0.00000 0.00000 + 19 4PY 0.23823 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09487 + 21 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000 + 22 5PY -0.08718 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.41414 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081 + 25 6D+1 0.00000 -0.61243 0.00000 0.00000 0.00000 + 26 6D-1 -0.61243 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.78778 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 -0.78778 0.00000 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.54348 0.54348 0.87865 + 1 1 Li 1S 0.00000 0.00000 0.27497 + 2 2S 0.00000 0.00000 2.90575 + 3 3S 0.00000 0.00000 -0.09719 + 4 4PX 0.00000 -0.66610 0.00000 + 5 4PY -0.66610 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -2.84539 + 7 5PX 0.00000 -0.09923 0.00000 + 8 5PY -0.09923 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.16274 + 10 6D 0 0.00000 0.00000 1.42314 + 11 6D+1 0.00000 1.15947 0.00000 + 12 6D-1 1.15947 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 -0.27497 + 16 2S 0.00000 0.00000 -2.90575 + 17 3S 0.00000 0.00000 0.09719 + 18 4PX 0.00000 0.66610 0.00000 + 19 4PY 0.66610 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -2.84539 + 21 5PX 0.00000 0.09923 0.00000 + 22 5PY 0.09923 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.16274 + 24 6D 0 0.00000 0.00000 -1.42314 + 25 6D+1 0.00000 1.15947 0.00000 + 26 6D-1 1.15947 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01602 + 2 2S -0.03013 0.07691 + 3 3S -0.05106 0.07733 0.07824 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000 + 10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000 + 16 2S -0.03439 0.07689 0.07743 0.00000 0.00000 + 17 3S -0.02719 0.07743 0.07767 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000 + 24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.01061 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00022 0.00000 0.00000 0.00002 + 10 6D 0 -0.00073 0.00000 0.00000 -0.00003 0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00921 0.00000 0.00000 -0.00342 0.00138 + 16 2S -0.02849 0.00000 0.00000 -0.00053 0.00193 + 17 3S -0.02855 0.00000 0.00000 -0.00044 0.00188 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.01049 0.00000 0.00000 -0.00015 0.00069 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00015 0.00000 0.00000 0.00001 0.00000 + 24 6D 0 -0.00069 0.00000 0.00000 0.00000 0.00004 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.07691 + 17 3S 0.07733 0.07824 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022 + 24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00002 + 24 6D 0 0.00000 0.00000 0.00003 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01602 + 2 2S -0.03013 0.07691 + 3 3S -0.05106 0.07733 0.07824 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000 + 10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000 + 16 2S -0.03439 0.07689 0.07743 0.00000 0.00000 + 17 3S -0.02719 0.07743 0.07767 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000 + 24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.01061 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00022 0.00000 0.00000 0.00002 + 10 6D 0 -0.00073 0.00000 0.00000 -0.00003 0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00921 0.00000 0.00000 -0.00342 0.00138 + 16 2S -0.02849 0.00000 0.00000 -0.00053 0.00193 + 17 3S -0.02855 0.00000 0.00000 -0.00044 0.00188 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.01049 0.00000 0.00000 -0.00015 0.00069 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00015 0.00000 0.00000 0.00001 0.00000 + 24 6D 0 -0.00069 0.00000 0.00000 0.00000 0.00004 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.07691 + 17 3S 0.07733 0.07824 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022 + 24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00002 + 24 6D 0 0.00000 0.00000 0.00003 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.03203 + 2 2S -0.00786 0.15382 + 3 3S -0.01613 0.13320 0.15649 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 -0.00374 -0.00418 0.00000 0.00000 + 16 2S -0.00374 0.06233 0.07877 0.00000 0.00000 + 17 3S -0.00418 0.07877 0.10721 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00203 0.02760 0.01964 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00081 0.00064 0.00053 0.00000 0.00000 + 24 6D 0 0.00037 0.00105 0.00036 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.02122 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00028 0.00000 0.00000 0.00005 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S -0.00203 0.00000 0.00000 0.00081 0.00037 + 16 2S 0.02760 0.00000 0.00000 0.00064 0.00105 + 17 3S 0.01964 0.00000 0.00000 0.00053 0.00036 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00766 0.00000 0.00000 0.00000 0.00021 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 24 6D 0 0.00021 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 2.03203 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.00786 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01613 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.15382 + 17 3S 0.13320 0.15649 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02122 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00028 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00005 + 24 6D 0 0.00000 0.00000 0.00000 0.00011 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99928 0.99964 0.99964 0.00000 + 2 2S 0.44581 0.22291 0.22291 0.00000 + 3 3S 0.47589 0.23795 0.23795 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.07459 0.03730 0.03730 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00232 0.00116 0.00116 0.00000 + 10 6D 0 0.00211 0.00106 0.00106 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 1.99928 0.99964 0.99964 0.00000 + 16 2S 0.44581 0.22291 0.22291 0.00000 + 17 3S 0.47589 0.23795 0.23795 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.07459 0.03730 0.03730 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00232 0.00116 0.00116 0.00000 + 24 6D 0 0.00211 0.00106 0.00106 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.582701 0.417299 + 2 Li 0.417299 2.582701 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Electronic spatial extent (au): = 65.7038 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.3032 YY= -16.3032 ZZ= -2.4132 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.6300 YY= -4.6300 ZZ= 9.2600 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -82.2995 YYYY= -82.2995 ZZZZ= -117.7102 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.4332 XXZZ= -38.7077 YYZZ= -38.7077 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.750130491837D+00 E-N=-3.801060534651D+01 KE= 1.492427837502D+01 + Symmetry AG KE= 7.698108450038D+00 + Symmetry B1G KE=-1.469424006434D-53 + Symmetry B2G KE= 4.865770321790D-34 + Symmetry B3G KE= 4.865770321790D-34 + Symmetry AU KE= 1.194117468439D-53 + Symmetry B1U KE= 7.226169924986D+00 + Symmetry B2U KE= 2.763197646647D-35 + Symmetry B3U KE= 2.763197646647D-35 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -2.448813 3.609786 + 2 (SGU)--O -2.448532 3.613085 + 3 (SGG)--O -0.179443 0.239268 + 4 (SGU)--V 0.007776 0.100589 + 5 (PIU)--V 0.032371 0.068150 + 6 (PIU)--V 0.032371 0.068150 + 7 (SGG)--V 0.044574 0.088993 + 8 (PIG)--V 0.066681 0.081398 + 9 (PIG)--V 0.066681 0.081398 + 10 (SGU)--V 0.084541 0.221283 + 11 (SGG)--V 0.142993 0.231096 + 12 (PIU)--V 0.163295 0.288465 + 13 (PIU)--V 0.163295 0.288465 + 14 (SGG)--V 0.176038 0.301260 + 15 (PIG)--V 0.215600 0.368475 + 16 (PIG)--V 0.215600 0.368475 + 17 (SGU)--V 0.254492 0.374110 + 18 (SGU)--V 0.327687 0.434137 + 19 (DLTG)--V 0.344546 0.400625 + 20 (DLTG)--V 0.344546 0.400625 + 21 (PIU)--V 0.371633 0.448023 + 22 (PIU)--V 0.371633 0.448023 + 23 (DLTU)--V 0.421687 0.482605 + 24 (DLTU)--V 0.421687 0.482605 + 25 (SGG)--V 0.477952 0.591360 + 26 (PIG)--V 0.543484 0.638073 + 27 (PIG)--V 0.543484 0.638073 + 28 (SGU)--V 0.878655 1.266375 + Total kinetic energy from orbitals= 1.492427837502D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 Li(7) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Li2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Ver + sion=ES64L-G09RevD.01\State=1-SGG\HF=-14.869821\MP2=-14.8889352\MP3=-1 + 4.8954696\PUHF=-14.869821\PMP2-0=-14.8889352\MP4SDQ=-14.8982672\CCSD=- + 14.9006334\CCSD(T)=-14.9006334\RMSD=2.309e-09\PG=D*H [C*(Li1.Li1)]\\@ + + + FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, + WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... + AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, + KNOW NOT WHICH WAY TO CLEERE THEMSELVES... + BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... + AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, + FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, + FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... + LEVIATHAN + Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:12 2019. diff --git a/Ref/Molecules/g09/LiF.inp b/Ref/Molecules/g09/LiF.inp deleted file mode 100644 index 7388147..0000000 --- a/Ref/Molecules/g09/LiF.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Li -F,1,LiF - -LiF=1.56359565 diff --git a/Ref/Molecules/g09/LiF.out b/Ref/Molecules/g09/LiF.out new file mode 100644 index 0000000..9050ecd --- /dev/null +++ b/Ref/Molecules/g09/LiF.out @@ -0,0 +1,1278 @@ + Entering Gaussian System, Link 0=g09 + Input=LiF.inp + Output=LiF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + F 1 LiF + Variables: + LiF 1.5636 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 19 + AtmWgt= 7.0160045 18.9984033 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.6288670 + AtZNuc= 3.0000000 9.0000000 + Leave Link 101 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.563596 + --------------------------------------------------------------------- + Stoichiometry FLi + Framework group C*V[C*(LiF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 -1.172697 + 2 9 0 0.000000 0.000000 0.390899 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 + Leave Link 202 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 5 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.216075670803 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.216075670803 + 0.1239000000D+00 0.1000000000D+01 + Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.738691890268 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 0.738691890268 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.738691890268 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 0.738691890268 + 0.1640000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 65 primitive gaussians, 30 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 9.1377746107 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -106.975901729187 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941515. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -106.869585580642 + DIIS: error= 5.71D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.869585580642 IErMin= 1 ErrMin= 5.71D-02 + ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 + IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.314 Goal= None Shift= 0.000 + GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.06D-02 MaxDP=1.18D-01 OVMax= 1.30D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -106.909870661279 Delta-E= -0.040285080637 Rises=F Damp=T + DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.909870661279 IErMin= 2 ErrMin= 1.79D-02 + ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-03 BMatP= 1.23D-01 + IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 + Coeff-Com: -0.202D+00 0.120D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.166D+00 0.117D+01 + Gap= 0.460 Goal= None Shift= 0.000 + RMSDP=1.49D-03 MaxDP=1.38D-02 DE=-4.03D-02 OVMax= 5.30D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -106.945070430466 Delta-E= -0.035199769187 Rises=F Damp=F + DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.945070430466 IErMin= 3 ErrMin= 1.15D-03 + ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 9.53D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 + Coeff-Com: -0.445D-02-0.487D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.440D-02-0.482D-01 0.105D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=1.84D-03 DE=-3.52D-02 OVMax= 2.18D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -106.945120018242 Delta-E= -0.000049587776 Rises=F Damp=F + DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.945120018242 IErMin= 4 ErrMin= 2.54D-04 + ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 5.51D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Coeff-Com: 0.608D-02-0.496D-03-0.262D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.606D-02-0.495D-03-0.261D+00 0.126D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=5.62D-05 MaxDP=4.92D-04 DE=-4.96D-05 OVMax= 9.95D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -106.945122836133 Delta-E= -0.000002817892 Rises=F Damp=F + DIIS: error= 4.43D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.945122836133 IErMin= 5 ErrMin= 4.43D-05 + ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 + Coeff: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=1.00D-04 DE=-2.82D-06 OVMax= 2.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -106.945122945822 Delta-E= -0.000000109689 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.945122945822 IErMin= 6 ErrMin= 6.61D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 4.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 + Coeff: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.34D-06 MaxDP=2.16D-05 DE=-1.10D-07 OVMax= 4.86D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -106.945122948788 Delta-E= -0.000000002966 Rises=F Damp=F + DIIS: error= 7.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.945122948788 IErMin= 7 ErrMin= 7.83D-07 + ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 + Coeff: 0.119D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.99D-07 MaxDP=3.00D-06 DE=-2.97D-09 OVMax= 6.61D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -106.945122948843 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.945122948843 IErMin= 8 ErrMin= 2.08D-07 + ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 1.76D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 + Coeff-Com: -0.468D+00 0.140D+01 + Coeff: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 + Coeff: -0.468D+00 0.140D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=5.62D-08 MaxDP=5.86D-07 DE=-5.44D-11 OVMax= 1.18D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -106.945122948845 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.34D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.945122948845 IErMin= 9 ErrMin= 3.34D-08 + ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 + Coeff-Com: 0.492D-01-0.387D+00 0.134D+01 + Coeff: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 + Coeff: 0.492D-01-0.387D+00 0.134D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.71D-08 MaxDP=1.87D-07 DE=-2.00D-12 OVMax= 2.59D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -106.945122948845 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.81D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -106.945122948845 IErMin=10 ErrMin= 1.81D-09 + ErrMax= 1.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-16 BMatP= 2.97D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 + Coeff-Com: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 + Coeff: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 + Coeff: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.57D-09 MaxDP=1.62D-08 DE=-2.98D-13 OVMax= 1.71D-08 + + SCF Done: E(ROHF) = -106.945122949 A.U. after 10 cycles + NFock= 10 Conv=0.16D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.73D-04 + Largest core mixing into a valence orbital is 2.30D-04 + Largest valence mixing into a core orbital is 5.73D-04 + Largest core mixing into a valence orbital is 2.30D-04 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0 + NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 + Singles contribution to E2= -0.1282984538D-17 + Leave Link 801 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33372022 + LASXX= 7805 LTotXX= 7805 LenRXX= 7805 + LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 777061 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33372022 + LASXX= 7805 LTotXX= 7805 LenRXX= 48360 + LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 775891 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6465460842D-02 E2= -0.2855554908D-01 + alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00 + beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01 + ANorm= 0.1022801450D+01 + E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03 + Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= -0.43950007D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05. + RLE energy= -0.2065146316 + E3= 0.47225706D-02 EROMP3= -0.10714724206D+03 + E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20651411 E(Corr)= -107.15163706 + NORM(A)= 0.10227188D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05. + RLE energy= -0.2058292377 + DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03 + NORM(A)= 0.10223724D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05. + RLE energy= -0.2064033822 + DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04 + NORM(A)= 0.10226940D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05. + RLE energy= 0.5769039504 + DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04 + NORM(A)= 0.46425851D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05. + RLE energy= -0.2072641348 + DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01 + NORM(A)= 0.10232297D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05. + RLE energy= -0.2079155583 + DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01 + NORM(A)= 0.10250661D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05. + RLE energy= -0.2077416999 + DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03 + NORM(A)= 0.10251518D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05. + RLE energy= -0.2074531938 + DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04 + NORM(A)= 0.10253684D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05. + RLE energy= -0.2072830085 + DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04 + NORM(A)= 0.10255634D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05. + RLE energy= -0.2070982568 + DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04 + NORM(A)= 0.10258157D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05. + RLE energy= -0.2070978021 + DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04 + NORM(A)= 0.10258206D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05. + RLE energy= -0.2070978690 + DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07 + NORM(A)= 0.10258227D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05. + RLE energy= -0.2070981562 + DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07 + NORM(A)= 0.10258228D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05. + RLE energy= -0.2070983980 + DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08 + NORM(A)= 0.10258224D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05. + RLE energy= -0.2070984428 + DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07 + NORM(A)= 0.10258221D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05. + RLE energy= -0.2070984225 + DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09 + NORM(A)= 0.10258221D+01 + CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05 + Largest amplitude= 4.25D-02 + Time for triples= 3.90 seconds. + T4(CCSD)= -0.36128107D-02 + T5(CCSD)= 0.90866852D-03 + CCSD(T)= -0.10715492553D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 + Alpha occ. eigenvalues -- -0.46444 + Alpha virt. eigenvalues -- -0.00249 0.04971 0.04971 0.08732 0.15564 + Alpha virt. eigenvalues -- 0.19219 0.19219 0.29706 0.36554 0.36554 + Alpha virt. eigenvalues -- 0.43840 0.43840 0.54092 1.67281 1.79451 + Alpha virt. eigenvalues -- 1.79451 2.61121 4.13516 4.15946 4.15946 + Alpha virt. eigenvalues -- 4.16190 4.16190 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 + 1 1 Li 1S 0.00018 0.99729 -0.07171 0.11227 0.00000 + 2 2S 0.00114 0.01000 0.03112 -0.09792 0.00000 + 3 3S -0.00031 -0.00427 0.00077 0.06022 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.13169 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00127 -0.00758 0.04112 -0.07601 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00882 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00031 0.00341 -0.00482 0.05975 0.00000 + 10 6D 0 0.00069 -0.00131 0.01209 0.02652 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06648 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.99711 -0.00594 -0.23055 -0.01484 0.00000 + 16 2S 0.01485 0.01128 0.48318 0.04602 0.00000 + 17 3S -0.00404 0.01381 0.56437 0.03397 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.62720 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00038 -0.01012 -0.02386 0.63289 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.46222 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00045 -0.00328 -0.02666 0.49894 0.00000 + 24 6D 0 0.00003 0.00107 0.00371 -0.00939 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O V V V V + Eigenvalues -- -0.46444 -0.00249 0.04971 0.04971 0.08732 + 1 1 Li 1S 0.00000 -0.13091 0.00000 0.00000 -0.09223 + 2 2S 0.00000 -0.05440 0.00000 0.00000 0.01936 + 3 3S 0.00000 0.88774 0.00000 0.00000 0.45503 + 4 4PX 0.00000 0.00000 -0.02572 0.00000 0.00000 + 5 4PY 0.13169 0.00000 0.00000 -0.02572 0.00000 + 6 4PZ 0.00000 -0.19383 0.00000 0.00000 -0.43058 + 7 5PX 0.00000 0.00000 1.00988 0.00000 0.00000 + 8 5PY -0.00882 0.00000 0.00000 1.00988 0.00000 + 9 5PZ 0.00000 -0.41549 0.00000 0.00000 1.07944 + 10 6D 0 0.00000 0.03108 0.00000 0.00000 -0.14983 + 11 6D+1 0.00000 0.00000 -0.10167 0.00000 0.00000 + 12 6D-1 0.06648 0.00000 0.00000 -0.10167 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00590 0.00000 0.00000 0.01854 + 16 2S 0.00000 -0.01128 0.00000 0.00000 -0.05984 + 17 3S 0.00000 -0.02899 0.00000 0.00000 -0.01237 + 18 4PX 0.00000 0.00000 -0.07113 0.00000 0.00000 + 19 4PY 0.62720 0.00000 0.00000 -0.07113 0.00000 + 20 4PZ 0.00000 0.02029 0.00000 0.00000 -0.01272 + 21 5PX 0.00000 0.00000 -0.05412 0.00000 0.00000 + 22 5PY 0.46222 0.00000 0.00000 -0.05412 0.00000 + 23 5PZ 0.00000 0.02550 0.00000 0.00000 -0.08638 + 24 6D 0 0.00000 -0.00075 0.00000 0.00000 0.00012 + 25 6D+1 0.00000 0.00000 0.00012 0.00000 0.00000 + 26 6D-1 -0.00815 0.00000 0.00000 0.00012 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.15564 0.19219 0.19219 0.29706 0.36554 + 1 1 Li 1S 0.03207 0.00000 0.00000 0.02991 0.00000 + 2 2S 1.60901 0.00000 0.00000 1.10077 0.00000 + 3 3S -1.53571 0.00000 0.00000 -0.78235 0.00000 + 4 4PX 0.00000 1.23746 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 1.23746 0.00000 0.00000 + 6 4PZ -0.66650 0.00000 0.00000 0.77023 0.00000 + 7 5PX 0.00000 -0.78386 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.78386 0.00000 0.00000 + 9 5PZ 0.30231 0.00000 0.00000 -0.48644 0.00000 + 10 6D 0 0.16983 0.00000 0.00000 -0.62843 0.00000 + 11 6D+1 0.00000 -0.26872 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.26872 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.99976 + 15 2 F 1S -0.00797 0.00000 0.00000 0.02610 0.00000 + 16 2S 0.02115 0.00000 0.00000 -0.06357 0.00000 + 17 3S 0.00203 0.00000 0.00000 -0.07772 0.00000 + 18 4PX 0.00000 -0.09795 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.09795 0.00000 0.00000 + 20 4PZ 0.02033 0.00000 0.00000 0.14424 0.00000 + 21 5PX 0.00000 -0.08577 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.08577 0.00000 0.00000 + 23 5PZ 0.03129 0.00000 0.00000 0.22474 0.00000 + 24 6D 0 -0.00119 0.00000 0.00000 -0.00421 0.00000 + 25 6D+1 0.00000 -0.00406 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00406 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.36554 0.43840 0.43840 0.54092 1.67281 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.05455 0.18496 + 2 2S 0.00000 0.00000 0.00000 1.07437 0.34479 + 3 3S 0.00000 0.00000 0.00000 -0.40862 -0.25784 + 4 4PX 0.00000 0.46045 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.46045 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 1.30640 0.14678 + 7 5PX 0.00000 -0.14188 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.14188 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.40378 -0.15601 + 10 6D 0 0.00000 0.00000 0.00000 1.13959 -0.14594 + 11 6D+1 0.00000 1.08956 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 1.08956 0.00000 0.00000 + 13 6D+2 0.99976 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.09240 0.00663 + 16 2S 0.00000 0.00000 0.00000 -0.05113 -0.06356 + 17 3S 0.00000 0.00000 0.00000 -1.28180 0.04499 + 18 4PX 0.00000 -0.19568 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.19568 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00748 -0.95989 + 21 5PX 0.00000 -0.43421 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.43421 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.25408 1.13117 + 24 6D 0 0.00000 0.00000 0.00000 -0.00691 0.00423 + 25 6D+1 0.00000 -0.00366 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00366 0.00000 0.00000 + 27 6D+2 0.00631 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.79451 1.79451 2.61121 4.13516 4.15946 + 1 1 Li 1S 0.00000 0.00000 -0.12911 -0.01870 0.00000 + 2 2S 0.00000 0.00000 -0.84508 -0.00005 0.00000 + 3 3S 0.00000 0.00000 0.23921 0.00239 0.00000 + 4 4PX 0.00000 -0.34599 0.00000 0.00000 0.00000 + 5 4PY -0.34599 0.00000 0.00000 0.00000 0.07693 + 6 4PZ 0.00000 0.00000 -0.96548 -0.01891 0.00000 + 7 5PX 0.00000 0.07147 0.00000 0.00000 0.00000 + 8 5PY 0.07147 0.00000 0.00000 0.00000 -0.03515 + 9 5PZ 0.00000 0.00000 0.24144 0.01544 0.00000 + 10 6D 0 0.00000 0.00000 -0.54340 0.01446 0.00000 + 11 6D+1 0.00000 -0.39985 0.00000 0.00000 0.00000 + 12 6D-1 -0.39985 0.00000 0.00000 0.00000 0.07043 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.04395 0.00075 0.00000 + 16 2S 0.00000 0.00000 -1.86488 -0.00456 0.00000 + 17 3S 0.00000 0.00000 2.66942 -0.00034 0.00000 + 18 4PX 0.00000 -0.96380 0.00000 0.00000 0.00000 + 19 4PY -0.96380 0.00000 0.00000 0.00000 0.03590 + 20 4PZ 0.00000 0.00000 0.07631 0.01478 0.00000 + 21 5PX 0.00000 1.29042 0.00000 0.00000 0.00000 + 22 5PY 1.29042 0.00000 0.00000 0.00000 -0.07373 + 23 5PZ 0.00000 0.00000 -0.28660 -0.01025 0.00000 + 24 6D 0 0.00000 0.00000 0.00437 1.00028 0.00000 + 25 6D+1 0.00000 0.01786 0.00000 0.00000 0.00000 + 26 6D-1 0.01786 0.00000 0.00000 0.00000 1.00172 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + V V V + Eigenvalues -- 4.15946 4.16190 4.16190 + 1 1 Li 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4PX 0.07693 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 + 7 5PX -0.03515 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 + 11 6D+1 0.07043 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.04124 + 14 6D-2 0.00000 -0.04124 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 + 18 4PX 0.03590 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 + 21 5PX -0.07373 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 + 25 6D+1 1.00172 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 1.00059 + 28 6D-2 0.00000 1.00059 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01233 + 2 2S -0.00325 0.01066 + 3 3S 0.00245 -0.00592 0.00365 + 4 4PX 0.00000 0.00000 0.00000 0.01734 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734 + 6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116 + 9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000 + 10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000 + 16 2S -0.01823 0.01066 0.00309 0.00000 0.00000 + 17 3S -0.02289 0.01437 0.00243 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260 + 20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087 + 23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000 + 24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00753 + 7 5PX 0.00000 0.00008 + 8 5PY 0.00000 0.00000 0.00008 + 9 5PZ -0.00477 0.00000 0.00000 0.00360 + 10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085 + 11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248 + 16 2S 0.01630 0.00000 0.00000 0.00046 0.00706 + 17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770 + 18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000 + 20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651 + 21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000 + 23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291 + 24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021 + 25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00442 + 12 6D-1 0.00000 0.00442 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473 + 18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 + 21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070 + 25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.23593 + 17 3S 0.27435 0.31988 + 18 4PX 0.00000 0.00000 0.39338 + 19 4PY 0.00000 0.00000 0.00000 0.39338 + 20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122 + 21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000 + 23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644 + 24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604 + 25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21364 + 22 5PY 0.00000 0.21364 + 23 5PZ 0.00000 0.00000 0.24966 + 24 6D 0 0.00000 0.00000 -0.00479 0.00010 + 25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007 + 26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00007 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01233 + 2 2S -0.00325 0.01066 + 3 3S 0.00245 -0.00592 0.00365 + 4 4PX 0.00000 0.00000 0.00000 0.01734 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734 + 6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116 + 9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000 + 10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000 + 16 2S -0.01823 0.01066 0.00309 0.00000 0.00000 + 17 3S -0.02289 0.01437 0.00243 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260 + 20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087 + 23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000 + 24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00753 + 7 5PX 0.00000 0.00008 + 8 5PY 0.00000 0.00000 0.00008 + 9 5PZ -0.00477 0.00000 0.00000 0.00360 + 10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085 + 11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248 + 16 2S 0.01630 0.00000 0.00000 0.00046 0.00706 + 17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770 + 18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000 + 20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651 + 21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000 + 23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291 + 24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021 + 25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00442 + 12 6D-1 0.00000 0.00442 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473 + 18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 + 21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070 + 25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.23593 + 17 3S 0.27435 0.31988 + 18 4PX 0.00000 0.00000 0.39338 + 19 4PY 0.00000 0.00000 0.00000 0.39338 + 20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122 + 21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000 + 23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644 + 24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604 + 25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21364 + 22 5PY 0.00000 0.21364 + 23 5PZ 0.00000 0.00000 0.24966 + 24 6D 0 0.00000 0.00000 -0.00479 0.00010 + 25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007 + 26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00007 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.02465 + 2 2S -0.00085 0.02132 + 3 3S 0.00077 -0.01019 0.00729 + 4 4PX 0.00000 0.00000 0.00000 0.03468 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.03468 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.00146 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00146 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00001 -0.00029 -0.00006 0.00000 0.00000 + 16 2S -0.00034 0.00382 0.00078 0.00000 0.00000 + 17 3S -0.00287 0.01061 0.00137 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00999 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00999 + 20 4PZ -0.00177 0.00529 -0.00102 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.03758 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.03758 + 23 5PZ -0.02010 0.01921 -0.00476 0.00000 0.00000 + 24 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00006 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00006 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.01505 + 7 5PX 0.00000 0.00016 + 8 5PY 0.00000 0.00000 0.00016 + 9 5PZ -0.00597 0.00000 0.00000 0.00721 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00170 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00069 0.00000 0.00000 0.00000 -0.00034 + 16 2S 0.00885 0.00000 0.00000 0.00010 0.00476 + 17 3S 0.02106 0.00000 0.00000 -0.00029 0.00772 + 18 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000 + 20 4PZ 0.00481 0.00000 0.00000 0.00103 0.00001 + 21 5PX 0.00000 -0.00114 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00114 0.00000 0.00000 + 23 5PZ 0.00952 0.00000 0.00000 0.00508 0.00304 + 24 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00884 + 12 6D-1 0.00000 0.00884 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09526 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04505 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04986 + 18 4PX 0.01105 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01105 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.03089 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03089 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.47186 + 17 3S 0.43322 0.63976 + 18 4PX 0.00000 0.00000 0.78677 + 19 4PY 0.00000 0.00000 0.00000 0.78677 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80243 + 21 5PX 0.00000 0.00000 0.28431 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.28431 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31033 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.42729 + 22 5PY 0.00000 0.42729 + 23 5PZ 0.00000 0.00000 0.49933 + 24 6D 0 0.00000 0.00000 0.00000 0.00021 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00013 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99950 0.99975 0.99975 0.00000 + 2 2S 0.04892 0.02446 0.02446 0.00000 + 3 3S -0.00581 -0.00291 -0.00291 0.00000 + 4 4PX 0.08086 0.04043 0.04043 0.00000 + 5 4PY 0.08086 0.04043 0.04043 0.00000 + 6 4PZ 0.05265 0.02633 0.02633 0.00000 + 7 5PX -0.00270 -0.00135 -0.00135 0.00000 + 8 5PY -0.00270 -0.00135 -0.00135 0.00000 + 9 5PZ 0.00715 0.00357 0.00357 0.00000 + 10 6D 0 0.01691 0.00845 0.00845 0.00000 + 11 6D+1 0.05082 0.02541 0.02541 0.00000 + 12 6D-1 0.05082 0.02541 0.02541 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 1.99899 0.99949 0.99949 0.00000 + 16 2S 0.87799 0.43900 0.43900 0.00000 + 17 3S 1.06071 0.53036 0.53036 0.00000 + 18 4PX 1.09186 0.54593 0.54593 0.00000 + 19 4PY 1.09186 0.54593 0.54593 0.00000 + 20 4PZ 1.12112 0.56056 0.56056 0.00000 + 21 5PX 0.77893 0.38946 0.38946 0.00000 + 22 5PY 0.77893 0.38946 0.38946 0.00000 + 23 5PZ 0.82165 0.41083 0.41083 0.00000 + 24 6D 0 0.00022 0.00011 0.00011 0.00000 + 25 6D+1 0.00023 0.00012 0.00012 0.00000 + 26 6D-1 0.00023 0.00012 0.00012 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.126285 0.250996 + 2 F 0.250996 9.371723 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.622719 0.000000 + 2 F -0.622719 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.622719 0.000000 + 2 F -0.622719 0.000000 + Electronic spatial extent (au): = 30.6435 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -6.4709 Tot= 6.4709 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1255 YY= -7.1255 ZZ= -0.5438 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.1939 YY= -2.1939 ZZ= 4.3877 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.1240 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.3344 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3344 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.0803 YYYY= -7.0803 ZZZZ= -6.8546 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.3601 XXZZ= -3.6590 YYZZ= -3.6590 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.137774610674D+00 E-N=-2.763981176138D+02 KE= 1.069301505846D+02 + Symmetry A1 KE= 9.551602262522D+01 + Symmetry A2 KE= 5.656424801199D-52 + Symmetry B1 KE= 5.707063979688D+00 + Symmetry B2 KE= 5.707063979688D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.113395 37.250293 + 2 O -2.444801 3.597919 + 3 O -1.372779 3.895708 + 4 O -0.489052 3.014091 + 5 O -0.464444 2.853532 + 6 O -0.464444 2.853532 + 7 V -0.002487 0.121686 + 8 V 0.049706 0.101587 + 9 V 0.049706 0.101587 + 10 V 0.087324 0.146697 + 11 V 0.155635 0.297985 + 12 V 0.192195 0.408336 + 13 V 0.192195 0.408336 + 14 V 0.297058 0.587255 + 15 V 0.365540 0.433923 + 16 V 0.365540 0.433923 + 17 V 0.438402 0.759709 + 18 V 0.438402 0.759709 + 19 V 0.540921 1.026475 + 20 V 1.672815 4.882938 + 21 V 1.794511 4.825963 + 22 V 1.794511 4.825963 + 23 V 2.611207 5.832168 + 24 V 4.135157 5.745569 + 25 V 4.159457 5.761203 + 26 V 4.159457 5.761203 + 27 V 4.161900 5.745859 + 28 V 4.161900 5.745859 + Total kinetic energy from orbitals= 1.069301505846D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3 + =-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252 + 2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1 + F1)]\\@ + + + SUPPORT THE RIGHT TO ARM BEARS! + (ADD A CLAWS TO THE BILL OF RIGHTS) + Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:32 2019. diff --git a/Ref/Molecules/g09/LiH.inp b/Ref/Molecules/g09/LiH.inp deleted file mode 100644 index 7c7db86..0000000 --- a/Ref/Molecules/g09/LiH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Li -H,1,R - -R=1.61452972 diff --git a/Ref/Molecules/g09/LiH.out b/Ref/Molecules/g09/LiH.out new file mode 100644 index 0000000..db88e58 --- /dev/null +++ b/Ref/Molecules/g09/LiH.out @@ -0,0 +1,939 @@ + Entering Gaussian System, Link 0=g09 + Input=LiH.inp + Output=LiH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + H 1 R + Variables: + R 1.61453 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 1 + AtmWgt= 7.0160045 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.7928460 + AtZNuc= 3.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.614530 + --------------------------------------------------------------------- + Stoichiometry HLi + Framework group C*V[C*(HLi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.403632 + 2 1 0 0.000000 0.000000 -1.210897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 + Leave Link 202 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.762754751051 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.762754751051 + 0.1239000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.288264253153 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.288264253153 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.288264253153 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 39 primitive gaussians, 20 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.9832780444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -8.03659501417591 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868312. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.95916214514664 + DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95916214514664 IErMin= 1 ErrMin= 2.93D-02 + ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 + IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.263 Goal= None Shift= 0.000 + GapD= 0.263 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.62D-03 MaxDP=9.83D-02 OVMax= 1.10D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -7.97033571693368 Delta-E= -0.011173571787 Rises=F Damp=T + DIIS: error= 1.51D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97033571693368 IErMin= 2 ErrMin= 1.51D-02 + ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.05D-02 + IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 + Coeff-Com: -0.118D+01 0.218D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.101D+01 0.201D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=4.73D-03 MaxDP=5.70D-02 DE=-1.12D-02 OVMax= 2.34D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.98358924588269 Delta-E= -0.013253528949 Rises=F Damp=F + DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98358924588269 IErMin= 3 ErrMin= 1.08D-03 + ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.14D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 + Coeff-Com: 0.550D+00-0.102D+01 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.545D+00-0.101D+01 0.147D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=5.41D-04 MaxDP=3.50D-03 DE=-1.33D-02 OVMax= 1.16D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.98367577643759 Delta-E= -0.000086530555 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98367577643759 IErMin= 4 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 1.01D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.270D+00 0.508D+00-0.104D+01 0.180D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.269D+00 0.507D+00-0.103D+01 0.180D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=2.17D-04 MaxDP=2.00D-03 DE=-8.65D-05 OVMax= 4.99D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.98368336598803 Delta-E= -0.000007589550 Rises=F Damp=F + DIIS: error= 5.03D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98368336598803 IErMin= 5 ErrMin= 5.03D-05 + ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01 + Coeff: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=3.29D-05 MaxDP=2.09D-04 DE=-7.59D-06 OVMax= 4.37D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.98368349482134 Delta-E= -0.000000128833 Rises=F Damp=F + DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98368349482134 IErMin= 6 ErrMin= 4.41D-06 + ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01 + Coeff: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=3.95D-06 MaxDP=2.74D-05 DE=-1.29D-07 OVMax= 6.75D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.98368349651700 Delta-E= -0.000000001696 Rises=F Damp=F + DIIS: error= 6.84D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98368349651700 IErMin= 7 ErrMin= 6.84D-07 + ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00 + Coeff-Com: 0.144D+01 + Coeff: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00 + Coeff: 0.144D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=6.73D-07 MaxDP=4.07D-06 DE=-1.70D-09 OVMax= 8.62D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.98368349654583 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 9.59D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98368349654583 IErMin= 8 ErrMin= 9.59D-08 + ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-14 BMatP= 4.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01 + Coeff-Com: -0.120D-02 0.101D+01 + Coeff: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01 + Coeff: -0.120D-02 0.101D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=5.26D-08 MaxDP=4.30D-07 DE=-2.88D-11 OVMax= 1.17D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -7.98368349654653 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.22D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98368349654653 IErMin= 9 ErrMin= 1.22D-08 + ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 8.38D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02 + Coeff-Com: 0.848D-02-0.135D+00 0.113D+01 + Coeff: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02 + Coeff: 0.848D-02-0.135D+00 0.113D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=8.82D-09 MaxDP=5.16D-08 DE=-7.03D-13 OVMax= 1.69D-07 + + SCF Done: E(ROHF) = -7.98368349655 A.U. after 9 cycles + NFock= 9 Conv=0.88D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.95D-04 + Largest core mixing into a valence orbital is 9.30D-05 + Largest valence mixing into a core orbital is 2.95D-04 + Largest core mixing into a valence orbital is 9.30D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17 + Singles contribution to E2= -0.1958638665D-17 + Leave Link 801 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33384192 + LASXX= 729 LTotXX= 729 LenRXX= 729 + LTotAB= 939 MaxLAS= 3780 LenRXY= 3780 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725405 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33384192 + LASXX= 729 LTotXX= 729 LenRXX= 729 + LTotAB= 825 MaxLAS= 3780 LenRXY= 3780 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725405 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1006355349D+01 + E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01 + Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.61198082D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05. + RLE energy= -0.0221458804 + E3= -0.58338235D-02 EROMP3= -0.80119455845D+01 + E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762 + NORM(A)= 0.10061510D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05. + RLE energy= -0.0229736134 + DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03 + NORM(A)= 0.10066632D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05. + RLE energy= -0.0240418098 + DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04 + NORM(A)= 0.10074285D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05. + RLE energy= -0.0345730683 + DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04 + NORM(A)= 0.10183869D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05. + RLE energy= -0.0285772986 + DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03 + NORM(A)= 0.10115366D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05. + RLE energy= -0.0307615831 + DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03 + NORM(A)= 0.10140482D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05. + RLE energy= -0.0307355991 + DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04 + NORM(A)= 0.10139933D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05. + RLE energy= -0.0307338098 + DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05 + NORM(A)= 0.10139901D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05. + RLE energy= -0.0307353718 + DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07 + NORM(A)= 0.10139938D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05. + RLE energy= -0.0307353918 + DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07 + NORM(A)= 0.10139939D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05. + RLE energy= -0.0307353810 + DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08 + NORM(A)= 0.10139938D+01 + CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05 + Largest amplitude= 5.38D-02 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.80144188869D+01 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -2.45201 -0.29939 + Alpha virt. eigenvalues -- 0.00132 0.04258 0.04258 0.10060 0.15225 + Alpha virt. eigenvalues -- 0.17808 0.17808 0.28449 0.36319 0.36319 + Alpha virt. eigenvalues -- 0.36640 0.36640 0.58117 0.92055 1.78276 + Alpha virt. eigenvalues -- 1.78276 1.95293 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O V V V + Eigenvalues -- -2.45201 -0.29939 0.00132 0.04258 0.04258 + 1 1 Li 1S 0.99822 -0.11327 -0.10951 0.00000 0.00000 + 2 2S 0.00286 0.28977 -0.05392 0.00000 0.00000 + 3 3S -0.00474 0.11161 0.81924 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.08337 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.08337 + 6 4PZ 0.01373 -0.27394 0.20454 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.94381 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.94381 + 9 5PZ -0.00275 -0.01017 0.49134 0.00000 0.00000 + 10 6D 0 -0.00472 0.05551 0.03507 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.05310 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.05310 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00348 0.39258 -0.06855 0.00000 0.00000 + 16 2S 0.01257 0.25063 -0.09326 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00747 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00747 + 19 3PZ 0.00174 0.01277 -0.00069 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.10060 0.15225 0.17808 0.17808 0.28449 + 1 1 Li 1S 0.02369 0.00040 0.00000 0.00000 0.02495 + 2 2S -0.04104 -1.53619 0.00000 0.00000 0.97910 + 3 3S -0.69381 1.61320 0.00000 0.00000 -0.43576 + 4 4PX 0.00000 0.00000 0.00000 1.26904 0.00000 + 5 4PY 0.00000 0.00000 1.26904 0.00000 0.00000 + 6 4PZ -0.34100 -0.77157 0.00000 0.00000 -0.80971 + 7 5PX 0.00000 0.00000 0.00000 -0.86749 0.00000 + 8 5PY 0.00000 0.00000 -0.86749 0.00000 0.00000 + 9 5PZ 1.11573 0.29175 0.00000 0.00000 0.26457 + 10 6D 0 -0.04808 -0.01399 0.00000 0.00000 -0.61436 + 11 6D+1 0.00000 0.00000 0.00000 0.12077 0.00000 + 12 6D-1 0.00000 0.00000 0.12077 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.09609 0.01554 0.00000 0.00000 -0.09758 + 16 2S 0.59008 -0.32315 0.00000 0.00000 -0.52940 + 17 3PX 0.00000 0.00000 0.00000 0.01055 0.00000 + 18 3PY 0.00000 0.00000 0.01055 0.00000 0.00000 + 19 3PZ 0.00682 -0.00626 0.00000 0.00000 0.00893 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.36319 0.36319 0.36640 0.36640 0.58117 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.25910 + 2 2S 0.00000 0.00000 0.00000 0.00000 -2.17666 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.07112 + 4 4PX 0.00000 -0.15573 0.00000 0.00000 0.00000 + 5 4PY -0.15573 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 2.30700 + 7 5PX 0.00000 0.05471 0.00000 0.00000 0.00000 + 8 5PY 0.05471 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.03249 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.56956 + 11 6D+1 0.00000 0.99244 0.00000 0.00000 0.00000 + 12 6D-1 0.99244 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07873 + 16 2S 0.00000 0.00000 0.00000 0.00000 3.66169 + 17 3PX 0.00000 0.00250 0.00000 0.00000 0.00000 + 18 3PY 0.00250 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01559 + 16 17 18 19 + V V V V + Eigenvalues -- 0.92055 1.78276 1.78276 1.95293 + 1 1 Li 1S 0.08174 0.00000 0.00000 -0.18732 + 2 2S -0.12136 0.00000 0.00000 -1.38409 + 3 3S 0.28491 0.00000 0.00000 0.10400 + 4 4PX 0.00000 -0.19416 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.19416 0.00000 + 6 4PZ 0.30334 0.00000 0.00000 1.39880 + 7 5PX 0.00000 0.05292 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.05292 0.00000 + 9 5PZ -0.29163 0.00000 0.00000 -0.10988 + 10 6D 0 -0.43869 0.00000 0.00000 -0.68031 + 11 6D+1 0.00000 0.29846 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.29846 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 1.43733 0.00000 0.00000 -0.05844 + 16 2S -1.10402 0.00000 0.00000 1.95586 + 17 3PX 0.00000 1.05599 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.05599 0.00000 + 19 3PZ 0.03948 0.00000 0.00000 1.15758 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.00927 + 2 2S -0.02996 0.08398 + 3 3S -0.01738 0.03233 0.01248 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000 + 10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000 + 16 2S -0.01584 0.07266 0.02791 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.07523 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00275 0.00000 0.00000 0.00011 + 10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178 + 16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09843 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502 + 16 17 18 19 + 16 2S 0.06297 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00322 0.00000 0.00000 0.00017 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.00927 + 2 2S -0.02996 0.08398 + 3 3S -0.01738 0.03233 0.01248 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000 + 10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000 + 16 2S -0.01584 0.07266 0.02791 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.07523 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00275 0.00000 0.00000 0.00011 + 10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178 + 16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09843 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502 + 16 17 18 19 + 16 2S 0.06297 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00322 0.00000 0.00000 0.00017 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.01853 + 2 2S -0.00781 0.16795 + 3 3S -0.00549 0.05568 0.02496 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00299 0.06851 0.02000 0.00000 0.00000 + 16 2S -0.00479 0.09032 0.03108 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00003 0.00074 0.00010 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.15046 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00344 0.00000 0.00000 0.00022 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00621 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.09351 0.00000 0.00000 0.00153 0.02033 + 16 2S 0.08643 0.00000 0.00000 0.00216 0.01025 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00073 0.00000 0.00000 -0.00001 -0.00001 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.30827 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.13483 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.12594 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00033 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99747 0.99874 0.99874 0.00000 + 2 2S 0.37539 0.18769 0.18769 0.00000 + 3 3S 0.12633 0.06316 0.06316 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.33457 0.16729 0.16729 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00735 0.00368 0.00368 0.00000 + 10 6D 0 0.03678 0.01839 0.01839 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.64398 0.32199 0.32199 0.00000 + 16 2S 0.47622 0.23811 0.23811 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00191 0.00096 0.00096 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.459978 0.417912 + 2 H 0.417912 0.704198 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.122110 0.000000 + 2 H -0.122110 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + Electronic spatial extent (au): = 20.3401 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 5.9765 Tot= 5.9765 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.5236 YY= -5.5236 ZZ= -6.9207 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4657 YY= 0.4657 ZZ= -0.9314 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9786 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.3129 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.3129 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -13.3628 YYYY= -13.3628 ZZZZ= -32.6348 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.4543 XXZZ= -7.6237 YYZZ= -7.6237 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.832780444388D-01 E-N=-2.040675930228D+01 KE= 7.975630312462D+00 + Symmetry A1 KE= 7.975630312462D+00 + Symmetry A2 KE=-8.523332719593D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -2.452010 3.607080 + 2 O -0.299387 0.380736 + 3 V 0.001316 0.112983 + 4 V 0.042578 0.065683 + 5 V 0.042578 0.065683 + 6 V 0.100603 0.144529 + 7 V 0.152245 0.300029 + 8 V 0.178083 0.327465 + 9 V 0.178083 0.327465 + 10 V 0.284494 0.420173 + 11 V 0.363192 0.431606 + 12 V 0.363192 0.431606 + 13 V 0.366399 0.433650 + 14 V 0.366399 0.433650 + 15 V 0.581171 0.736418 + 16 V 0.920547 1.512673 + 17 V 1.782756 1.964067 + 18 V 1.782756 1.964067 + 19 V 1.952930 2.200691 + Total kinetic energy from orbitals= 7.975630312462D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8. + 0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014 + 4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@ + + + The chemist is a guest at the physicist's table and + frequently dines well. + -- Richard Bersohn + Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019. diff --git a/Ref/Molecules/g09/N2.inp b/Ref/Molecules/g09/N2.inp deleted file mode 100644 index 5089005..0000000 --- a/Ref/Molecules/g09/N2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -N -N,1,NN - -NN=1.0987918 diff --git a/Ref/Molecules/g09/N2.out b/Ref/Molecules/g09/N2.out new file mode 100644 index 0000000..18a16fa --- /dev/null +++ b/Ref/Molecules/g09/N2.out @@ -0,0 +1,1223 @@ + Entering Gaussian System, Link 0=g09 + Input=N2.inp + Output=N2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39967.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39968. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 NN + Variables: + NN 1.09879 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 14 + AtmWgt= 14.0030740 14.0030740 + NucSpn= 2 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 + NMagM= 0.4037610 0.4037610 + AtZNuc= 7.0000000 7.0000000 + Leave Link 101 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.098792 + --------------------------------------------------------------------- + Stoichiometry N2 + Framework group D*H[C*(N.N)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.549396 + 2 7 0 0.000000 0.000000 -0.549396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 + Leave Link 202 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.5983588710 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 8.73D-03 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -108.911666850921 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942495. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -108.935241325810 + DIIS: error= 4.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -108.935241325810 IErMin= 1 ErrMin= 4.56D-02 + ErrMax= 4.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02 + IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.795 Goal= None Shift= 0.000 + GapD= 0.795 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.01D-03 MaxDP=2.66D-02 OVMax= 4.01D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -108.953285511351 Delta-E= -0.018044185541 Rises=F Damp=F + DIIS: error= 5.71D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -108.953285511351 IErMin= 2 ErrMin= 5.71D-03 + ErrMax= 5.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 4.06D-02 + IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-02 + Coeff-Com: -0.426D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.401D-01 0.104D+01 + Gap= 0.784 Goal= None Shift= 0.000 + RMSDP=1.05D-03 MaxDP=1.17D-02 DE=-1.80D-02 OVMax= 8.55D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -108.953929924649 Delta-E= -0.000644413298 Rises=F Damp=F + DIIS: error= 1.66D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -108.953929924649 IErMin= 3 ErrMin= 1.66D-03 + ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.70D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 + Coeff-Com: -0.137D-01 0.827D-01 0.931D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.134D-01 0.813D-01 0.932D+00 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=1.78D-04 MaxDP=1.24D-03 DE=-6.44D-04 OVMax= 2.14D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -108.953971978895 Delta-E= -0.000042054246 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -108.953971978895 IErMin= 4 ErrMin= 3.38D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.31D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 + Coeff-Com: 0.369D-02-0.576D-01-0.158D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.368D-02-0.574D-01-0.157D+00 0.121D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=7.25D-05 MaxDP=5.53D-04 DE=-4.21D-05 OVMax= 5.65D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -108.953974607215 Delta-E= -0.000002628320 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -108.953974607215 IErMin= 5 ErrMin= 2.40D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 1.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01 + Coeff: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=5.44D-06 MaxDP=4.75D-05 DE=-2.63D-06 OVMax= 3.32D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -108.953974618258 Delta-E= -0.000000011043 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -108.953974618258 IErMin= 6 ErrMin= 4.30D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01 + Coeff: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=1.29D-05 DE=-1.10D-08 OVMax= 1.05D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -108.953974618718 Delta-E= -0.000000000460 Rises=F Damp=F + DIIS: error= 3.94D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -108.953974618718 IErMin= 7 ErrMin= 3.94D-07 + ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00 + Coeff: 0.123D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=9.34D-08 MaxDP=7.89D-07 DE=-4.60D-10 OVMax= 8.20D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -108.953974618721 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.57D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -108.953974618721 IErMin= 8 ErrMin= 2.57D-08 + ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01 + Coeff-Com: -0.185D+00 0.116D+01 + Coeff: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01 + Coeff: -0.185D+00 0.116D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=6.11D-09 MaxDP=3.67D-08 DE=-3.07D-12 OVMax= 4.41D-08 + + SCF Done: E(ROHF) = -108.953974619 A.U. after 8 cycles + NFock= 8 Conv=0.61D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.087078528021D+02 PE=-3.028994378487D+02 EE= 6.163925155688D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 7.00D-05 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 7.00D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.3767242052D-16 + Leave Link 801 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33371258 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 36660 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1488941 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33371258 + LASXX= 4769 LTotXX= 4769 LenRXX= 8489 + LTotAB= 3720 MaxLAS= 36660 LenRXY= 0 + NonZer= 13258 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1486941 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1430930004D-01 E2= -0.4094208792D-01 + alpha-beta T2 = 0.7880981635D-01 E2= -0.2247419825D+00 + beta-beta T2 = 0.1430930004D-01 E2= -0.4094208792D-01 + ANorm= 0.1052344248D+01 + E2 = -0.3066261583D+00 EUMP2 = -0.10926060077703D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10895397462D+03 E(PMP2)= -0.10926060078D+03 + Leave Link 804 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.14089300D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1432809D-02 conv= 1.00D-05. + RLE energy= -0.3007686783 + E3= 0.45626246D-02 EROMP3= -0.10925603815D+03 + E4(SDQ)= -0.87775873D-02 ROMP4(SDQ)= -0.10926481574D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30065460 E(Corr)= -109.25462922 + NORM(A)= 0.10499792D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7169672D-01 conv= 1.00D-05. + RLE energy= -0.2998997979 + DE(Corr)= -0.29582987 E(CORR)= -109.24980449 Delta= 4.82D-03 + NORM(A)= 0.10494542D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.1032182D-01 conv= 1.00D-05. + RLE energy= -0.3058194965 + DE(Corr)= -0.29794963 E(CORR)= -109.25192425 Delta=-2.12D-03 + NORM(A)= 0.10525079D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2819859D-01 conv= 1.00D-05. + RLE energy= -0.3100021651 + DE(Corr)= -0.30457531 E(CORR)= -109.25854993 Delta=-6.63D-03 + NORM(A)= 0.10570364D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2902896D-02 conv= 1.00D-05. + RLE energy= -0.3093178207 + DE(Corr)= -0.31059868 E(CORR)= -109.26457330 Delta=-6.02D-03 + NORM(A)= 0.10561524D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3022452D-02 conv= 1.00D-05. + RLE energy= -0.3094571524 + DE(Corr)= -0.30902176 E(CORR)= -109.26299638 Delta= 1.58D-03 + NORM(A)= 0.10564599D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.0541874D-04 conv= 1.00D-05. + RLE energy= -0.3095091671 + DE(Corr)= -0.30951323 E(CORR)= -109.26348785 Delta=-4.91D-04 + NORM(A)= 0.10564849D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3522807D-04 conv= 1.00D-05. + RLE energy= -0.3095089473 + DE(Corr)= -0.30950904 E(CORR)= -109.26348365 Delta= 4.19D-06 + NORM(A)= 0.10564851D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2211924D-05 conv= 1.00D-05. + RLE energy= -0.3095092674 + DE(Corr)= -0.30950925 E(CORR)= -109.26348387 Delta=-2.14D-07 + NORM(A)= 0.10564852D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2781681D-06 conv= 1.00D-05. + RLE energy= -0.3095092616 + DE(Corr)= -0.30950923 E(CORR)= -109.26348385 Delta= 2.09D-08 + NORM(A)= 0.10564852D+01 + CI/CC converged in 10 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.28D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 9 9 -0.104217D+00 + ABAB 6 6 8 8 -0.104217D+00 + Largest amplitude= 1.04D-01 + Time for triples= 6.26 seconds. + T4(CCSD)= -0.12572068D-01 + T5(CCSD)= 0.58326080D-03 + CCSD(T)= -0.10927547265D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 10.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613 + Alpha occ. eigenvalues -- -0.60769 -0.60769 + Alpha virt. eigenvalues -- 0.17507 0.17507 0.59428 0.82050 0.87253 + Alpha virt. eigenvalues -- 0.87253 0.99211 1.05079 1.05079 1.14270 + Alpha virt. eigenvalues -- 1.64208 1.75775 1.75775 1.88092 1.88092 + Alpha virt. eigenvalues -- 2.29822 2.29822 2.87323 2.99522 2.99522 + Alpha virt. eigenvalues -- 3.28135 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613 + 1 1 N 1S 0.70491 0.70543 -0.15745 -0.14251 -0.05426 + 2 2S 0.01032 0.01161 0.33292 0.32662 0.09566 + 3 3S -0.00160 -0.00459 0.19434 0.42195 0.33041 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00137 -0.00236 -0.21756 0.21572 0.45429 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00058 0.00138 -0.03632 0.11398 0.21341 + 10 6D 0 0.00040 0.00121 0.02852 -0.01341 -0.02498 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.70491 -0.70543 -0.15745 0.14251 -0.05426 + 16 2S 0.01032 -0.01161 0.33292 -0.32662 0.09566 + 17 3S -0.00160 0.00459 0.19434 -0.42195 0.33041 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00137 -0.00236 0.21756 0.21572 -0.45429 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00058 0.00138 0.03632 0.11398 -0.21341 + 24 6D 0 0.00040 -0.00121 0.02852 0.01341 -0.02498 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- -0.60769 -0.60769 0.17507 0.17507 0.59428 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.10592 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.16786 + 3 3S 0.00000 0.00000 0.00000 0.00000 3.92943 + 4 4PX 0.42635 0.00000 0.42789 0.00000 0.00000 + 5 4PY 0.00000 0.42635 0.00000 0.42789 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131 + 7 5PX 0.25717 0.00000 0.67648 0.00000 0.00000 + 8 5PY 0.00000 0.25717 0.00000 0.67648 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.05363 + 11 6D+1 -0.04751 0.00000 0.01297 0.00000 0.00000 + 12 6D-1 0.00000 -0.04751 0.00000 0.01297 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.10592 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16786 + 17 3S 0.00000 0.00000 0.00000 0.00000 -3.92943 + 18 4PX 0.42635 0.00000 -0.42789 0.00000 0.00000 + 19 4PY 0.00000 0.42635 0.00000 -0.42789 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131 + 21 5PX 0.25717 0.00000 -0.67648 0.00000 0.00000 + 22 5PY 0.00000 0.25717 0.00000 -0.67648 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.05363 + 25 6D+1 0.04751 0.00000 0.01297 0.00000 0.00000 + 26 6D-1 0.00000 0.04751 0.00000 0.01297 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 0.82050 0.87253 0.87253 0.99211 1.05079 + 1 1 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000 + 2 2S 0.30262 0.00000 0.00000 1.04132 0.00000 + 3 3S -0.00243 0.00000 0.00000 -0.93367 0.00000 + 4 4PX 0.00000 0.64263 0.00000 0.00000 -0.73259 + 5 4PY 0.00000 0.00000 0.64263 0.00000 0.00000 + 6 4PZ -0.46064 0.00000 0.00000 0.26873 0.00000 + 7 5PX 0.00000 -0.61994 0.00000 0.00000 1.15662 + 8 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000 + 9 5PZ 0.94525 0.00000 0.00000 -0.18137 0.00000 + 10 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000 + 11 6D+1 0.00000 -0.10340 0.00000 0.00000 -0.06834 + 12 6D-1 0.00000 0.00000 -0.10340 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000 + 16 2S 0.30262 0.00000 0.00000 1.04132 0.00000 + 17 3S -0.00243 0.00000 0.00000 -0.93367 0.00000 + 18 4PX 0.00000 0.64263 0.00000 0.00000 0.73259 + 19 4PY 0.00000 0.00000 0.64263 0.00000 0.00000 + 20 4PZ 0.46064 0.00000 0.00000 -0.26873 0.00000 + 21 5PX 0.00000 -0.61994 0.00000 0.00000 -1.15662 + 22 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000 + 23 5PZ -0.94525 0.00000 0.00000 0.18137 0.00000 + 24 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000 + 25 6D+1 0.00000 0.10340 0.00000 0.00000 -0.06834 + 26 6D-1 0.00000 0.00000 0.10340 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 1.05079 1.14270 1.64208 1.75775 1.75775 + 1 1 N 1S 0.00000 0.04388 -0.00423 0.00000 0.00000 + 2 2S 0.00000 0.22555 -1.44316 0.00000 0.00000 + 3 3S 0.00000 -0.63148 6.08031 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.73259 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 1.15662 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000 + 10 6D 0 0.00000 0.23020 0.21621 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321 + 15 2 N 1S 0.00000 -0.04388 0.00423 0.00000 0.00000 + 16 2S 0.00000 -0.22555 1.44316 0.00000 0.00000 + 17 3S 0.00000 0.63148 -6.08031 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.73259 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY -1.15662 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000 + 24 6D 0 0.00000 -0.23020 -0.21621 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321 + 21 22 23 24 25 + (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 1.88092 1.88092 2.29822 2.29822 2.87323 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.73059 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.32881 + 4 4PX 0.00000 0.28894 0.00000 0.00000 0.00000 + 5 4PY 0.28894 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.36633 + 7 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000 + 8 5PY -0.06879 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.54943 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441 + 11 6D+1 0.00000 0.59537 0.00000 0.00000 0.00000 + 12 6D-1 0.59537 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.77701 0.00000 + 14 6D-2 0.00000 0.00000 0.77701 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.73059 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.32881 + 18 4PX 0.00000 0.28894 0.00000 0.00000 0.00000 + 19 4PY 0.28894 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.36633 + 21 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000 + 22 5PY -0.06879 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.54943 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441 + 25 6D+1 0.00000 -0.59537 0.00000 0.00000 0.00000 + 26 6D-1 -0.59537 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 -0.77701 0.00000 + 28 6D-2 0.00000 0.00000 -0.77701 0.00000 0.00000 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 2.99522 2.99522 3.28135 + 1 1 N 1S 0.00000 0.00000 -0.03537 + 2 2S 0.00000 0.00000 0.47896 + 3 3S 0.00000 0.00000 3.21791 + 4 4PX -0.24184 0.00000 0.00000 + 5 4PY 0.00000 -0.24184 0.00000 + 6 4PZ 0.00000 0.00000 -1.06966 + 7 5PX -0.46300 0.00000 0.00000 + 8 5PY 0.00000 -0.46300 0.00000 + 9 5PZ 0.00000 0.00000 -1.63265 + 10 6D 0 0.00000 0.00000 1.19994 + 11 6D+1 1.10250 0.00000 0.00000 + 12 6D-1 0.00000 1.10250 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.03537 + 16 2S 0.00000 0.00000 -0.47896 + 17 3S 0.00000 0.00000 -3.21791 + 18 4PX 0.24184 0.00000 0.00000 + 19 4PY 0.00000 0.24184 0.00000 + 20 4PZ 0.00000 0.00000 -1.06966 + 21 5PX 0.46300 0.00000 0.00000 + 22 5PY 0.00000 0.46300 0.00000 + 23 5PZ 0.00000 0.00000 -1.63265 + 24 6D 0 0.00000 0.00000 -1.19994 + 25 6D+1 1.10250 0.00000 0.00000 + 26 6D-1 0.00000 1.10250 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04257 + 2 2S -0.08869 0.22691 + 3 3S -0.11303 0.23405 0.32500 + 4 4PX 0.00000 0.00000 0.00000 0.18178 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000 + 10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00670 -0.01197 0.01372 0.00000 0.00000 + 16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000 + 17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000 + 24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.30025 + 7 5PX 0.00000 0.06613 + 8 5PY 0.00000 0.00000 0.06613 + 9 5PZ 0.12944 0.00000 0.00000 0.05986 + 10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162 + 11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562 + 16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148 + 17 3S 0.01678 0.00000 0.00000 0.01536 0.00295 + 18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000 + 20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466 + 21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000 + 23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484 + 24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126 + 25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00226 + 12 6D-1 0.00000 0.00226 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303 + 18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377 + 21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009 + 25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22691 + 17 3S 0.23405 0.32500 + 18 4PX 0.00000 0.00000 0.18178 + 19 4PY 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025 + 21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000 + 23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944 + 24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045 + 25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.06613 + 22 5PY 0.00000 0.06613 + 23 5PZ 0.00000 0.00000 0.05986 + 24 6D 0 0.00000 0.00000 0.00789 0.00162 + 25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226 + 26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00226 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04257 + 2 2S -0.08869 0.22691 + 3 3S -0.11303 0.23405 0.32500 + 4 4PX 0.00000 0.00000 0.00000 0.18178 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000 + 10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00670 -0.01197 0.01372 0.00000 0.00000 + 16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000 + 17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000 + 24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.30025 + 7 5PX 0.00000 0.06613 + 8 5PY 0.00000 0.00000 0.06613 + 9 5PZ 0.12944 0.00000 0.00000 0.05986 + 10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162 + 11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562 + 16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148 + 17 3S 0.01678 0.00000 0.00000 0.01536 0.00295 + 18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000 + 20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466 + 21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000 + 23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484 + 24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126 + 25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00226 + 12 6D-1 0.00000 0.00226 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303 + 18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377 + 21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009 + 25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22691 + 17 3S 0.23405 0.32500 + 18 4PX 0.00000 0.00000 0.18178 + 19 4PY 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025 + 21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000 + 23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944 + 24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045 + 25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.06613 + 22 5PY 0.00000 0.06613 + 23 5PZ 0.00000 0.00000 0.05986 + 24 6D 0 0.00000 0.00000 0.00789 0.00162 + 25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226 + 26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00226 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08514 + 2 2S -0.03839 0.45382 + 3 3S -0.04108 0.37226 0.65000 + 4 4PX 0.00000 0.00000 0.00000 0.36355 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36355 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11450 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11450 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00059 0.00196 0.00000 0.00000 + 16 2S -0.00059 0.00598 -0.03168 0.00000 0.00000 + 17 3S 0.00196 -0.03168 -0.03834 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.04442 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04442 + 20 4PZ -0.00401 0.05861 -0.00814 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.05383 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.05383 + 23 5PZ -0.00264 0.03286 -0.01876 0.00000 0.00000 + 24 6D 0 -0.00132 0.00786 0.00078 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01148 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01148 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.60050 + 7 5PX 0.00000 0.13227 + 8 5PY 0.00000 0.00000 0.13227 + 9 5PZ 0.13517 0.00000 0.00000 0.11972 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00324 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.00401 0.00000 0.00000 -0.00264 -0.00132 + 16 2S 0.05861 0.00000 0.00000 0.03286 0.00786 + 17 3S -0.00814 0.00000 0.00000 -0.01876 0.00078 + 18 4PX 0.00000 0.05383 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.05383 0.00000 0.00000 + 20 4PZ 0.14086 0.00000 0.00000 0.02000 0.00843 + 21 5PX 0.00000 0.08258 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08258 0.00000 0.00000 + 23 5PZ 0.02000 0.00000 0.00000 -0.00245 -0.00065 + 24 6D 0 0.00843 0.00000 0.00000 -0.00065 0.00019 + 25 6D+1 0.00000 0.00554 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00554 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00451 + 12 6D-1 0.00000 0.00451 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08514 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03839 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04108 + 18 4PX 0.01148 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01148 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00554 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00554 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00196 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00196 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.45382 + 17 3S 0.37226 0.65000 + 18 4PX 0.00000 0.00000 0.36355 + 19 4PY 0.00000 0.00000 0.00000 0.36355 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.60050 + 21 5PX 0.00000 0.00000 0.11450 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11450 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13517 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.13227 + 22 5PY 0.00000 0.13227 + 23 5PZ 0.00000 0.00000 0.11972 + 24 6D 0 0.00000 0.00000 0.00000 0.00324 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00451 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00451 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99906 0.99953 0.99953 0.00000 + 2 2S 0.86073 0.43036 0.43036 0.00000 + 3 3S 0.88700 0.44350 0.44350 0.00000 + 4 4PX 0.58779 0.29389 0.29389 0.00000 + 5 4PY 0.58779 0.29389 0.29389 0.00000 + 6 4PZ 0.95143 0.47571 0.47571 0.00000 + 7 5PX 0.38872 0.19436 0.19436 0.00000 + 8 5PY 0.38872 0.19436 0.19436 0.00000 + 9 5PZ 0.28325 0.14163 0.14163 0.00000 + 10 6D 0 0.01853 0.00926 0.00926 0.00000 + 11 6D+1 0.02349 0.01175 0.01175 0.00000 + 12 6D-1 0.02349 0.01175 0.01175 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 1.99906 0.99953 0.99953 0.00000 + 16 2S 0.86073 0.43036 0.43036 0.00000 + 17 3S 0.88700 0.44350 0.44350 0.00000 + 18 4PX 0.58779 0.29389 0.29389 0.00000 + 19 4PY 0.58779 0.29389 0.29389 0.00000 + 20 4PZ 0.95143 0.47571 0.47571 0.00000 + 21 5PX 0.38872 0.19436 0.19436 0.00000 + 22 5PY 0.38872 0.19436 0.19436 0.00000 + 23 5PZ 0.28325 0.14163 0.14163 0.00000 + 24 6D 0 0.01853 0.00926 0.00926 0.00000 + 25 6D+1 0.02349 0.01175 0.01175 0.00000 + 26 6D-1 0.02349 0.01175 0.01175 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.227000 0.773000 + 2 N 0.773000 6.227000 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 38.8425 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.1447 YY= -10.1447 ZZ= -11.6582 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5045 YY= 0.5045 ZZ= -1.0090 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.0859 YYYY= -8.0859 ZZZZ= -30.4873 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6953 XXZZ= -5.9874 YYZZ= -5.9874 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.359835887100D+01 E-N=-3.028994379292D+02 KE= 1.087078528021D+02 + Symmetry AG KE= 5.336840656130D+01 + Symmetry B1G KE= 1.359353751919D-34 + Symmetry B2G KE= 4.505998303399D-32 + Symmetry B3G KE= 3.357108814627D-32 + Symmetry AU KE= 5.143813119983D-34 + Symmetry B1U KE= 4.886833426907D+01 + Symmetry B2U KE= 3.235555985858D+00 + Symmetry B3U KE= 3.235555985858D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -15.686785 22.117202 + 2 (SGU)--O -15.683404 22.146064 + 3 (SGG)--O -1.470388 2.542075 + 4 (SGU)--O -0.774458 2.288103 + 5 (SGG)--O -0.626131 2.024926 + 6 (PIU)--O -0.607687 1.617778 + 7 (PIU)--O -0.607687 1.617778 + 8 (PIG)--V 0.175068 1.770542 + 9 (PIG)--V 0.175068 1.770542 + 10 (SGU)--V 0.594281 1.531487 + 11 (SGG)--V 0.820497 1.736233 + 12 (PIU)--V 0.872530 2.484362 + 13 (PIU)--V 0.872530 2.484362 + 14 (SGG)--V 0.992112 2.822027 + 15 (PIG)--V 1.050787 3.075868 + 16 (PIG)--V 1.050787 3.075868 + 17 (SGU)--V 1.142702 3.812122 + 18 (SGU)--V 1.642082 3.474745 + 19 (DLTG)--V 1.757754 2.648502 + 20 (DLTG)--V 1.757754 2.648502 + 21 (PIU)--V 1.880920 3.088124 + 22 (PIU)--V 1.880920 3.088124 + 23 (DLTU)--V 2.298223 3.158054 + 24 (DLTU)--V 2.298223 3.158054 + 25 (SGG)--V 2.873235 4.100948 + 26 (PIG)--V 2.995224 4.024167 + 27 (PIG)--V 2.995224 4.024167 + 28 (SGU)--V 3.281351 6.231394 + Total kinetic energy from orbitals= 1.087078528021D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N2\LOOS\26-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version + =ES64L-G09RevD.01\State=1-SGG\HF=-108.9539746\MP2=-109.2606008\MP3=-10 + 9.2560382\PUHF=-108.9539746\PMP2-0=-109.2606008\MP4SDQ=-109.2648157\CC + SD=-109.2634838\CCSD(T)=-109.2754727\RMSD=6.105e-09\PG=D*H [C*(N1.N1)] + \\@ + + + A true friend is someone who is there for + you when he'd rather be anywhere else. + -- Len Wein + Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:00 2019. diff --git a/Ref/Molecules/g09/N2H4.out b/Ref/Molecules/g09/N2H4.out new file mode 100644 index 0000000..a62e1ff --- /dev/null +++ b/Ref/Molecules/g09/N2H4.out @@ -0,0 +1,2226 @@ + Entering Gaussian System, Link 0=g09 + Input=N2H4.inp + Output=N2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39969.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39970. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 AA + H 1 AH4 2 H4AA + H 1 AH5 2 H5AA 3 H4AH5 1 + H 2 AH4 1 H4AA 3 H4AAH7 0 + H 2 AH5 1 H5AA 5 H4AH5 1 + Variables: + AA 1.43688 + AH4 1.01893 + AH5 1.01495 + H4AA 111.61362 + H5AA 106.79854 + H4AH5 106.6473 + H4AAH7 27.66512 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 14 14 1 1 1 1 + AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.436877 + 3 1 0 0.947289 0.000000 -0.375319 + 4 1 0 -0.428970 0.871819 -0.293328 + 5 1 0 0.838991 0.439829 1.812196 + 6 1 0 0.024859 -0.971321 1.730205 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436877 0.000000 + 3 H 1.018931 2.044849 0.000000 + 4 H 1.014950 1.984362 1.631220 0.000000 + 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 + 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 + 6 + 6 H 0.000000 + Stoichiometry H4N2 + Framework group C2[X(H4N2)] + Deg. of freedom 7 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.718439 -0.079081 + 2 7 0 0.000000 -0.718439 -0.079081 + 3 1 0 0.226483 1.093757 0.840735 + 4 1 0 -0.949095 1.011767 -0.287171 + 5 1 0 -0.226483 -1.093757 0.840735 + 6 1 0 0.949095 -1.011767 -0.287171 + --------------------------------------------------------------------- + Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 + Leave Link 202 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 -1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 -1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.427990445146 2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.427990445146 2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.427990445146 2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.793529597451 1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.793529597451 1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.793529597451 1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 -0.427990445146 -2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 -0.427990445146 -2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 -0.427990445146 -2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 1.793529597451 -1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 1.793529597451 -1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 1.793529597451 -1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + There are 25 symmetry adapted cartesian basis functions of A symmetry. + There are 25 symmetry adapted cartesian basis functions of B symmetry. + There are 24 symmetry adapted basis functions of A symmetry. + There are 24 symmetry adapted basis functions of B symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 41.4730057452 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 8.33D-03 NBF= 24 24 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 + Leave Link 302 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -111.345866340878 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1573600. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32831983 + LenX= 32831983 LenY= 32829042 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -111.091202934383 + DIIS: error= 3.90D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -111.091202934383 IErMin= 1 ErrMin= 3.90D-02 + ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 + IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.73D-03 MaxDP=9.22D-02 OVMax= 9.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -111.165992969513 Delta-E= -0.074790035130 Rises=F Damp=F + DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -111.165992969513 IErMin= 2 ErrMin= 1.77D-02 + ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 1.28D-01 + IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.223D+00 0.777D+00 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=2.52D-03 MaxDP=2.97D-02 DE=-7.48D-02 OVMax= 3.60D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -111.185269221224 Delta-E= -0.019276251711 Rises=F Damp=F + DIIS: error= 3.79D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -111.185269221224 IErMin= 3 ErrMin= 3.79D-03 + ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-04 BMatP= 2.45D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 + Coeff-Com: -0.234D-01 0.112D+00 0.911D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.226D-01 0.108D+00 0.915D+00 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=4.14D-04 MaxDP=5.46D-03 DE=-1.93D-02 OVMax= 7.61D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -111.186033424887 Delta-E= -0.000764203663 Rises=F Damp=F + DIIS: error= 4.98D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -111.186033424887 IErMin= 4 ErrMin= 4.98D-04 + ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 8.17D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 + Coeff-Com: -0.161D-02-0.264D-01-0.799D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.161D-02-0.263D-01-0.795D-01 0.111D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=8.92D-05 MaxDP=6.61D-04 DE=-7.64D-04 OVMax= 1.18D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -111.186050899717 Delta-E= -0.000017474830 Rises=F Damp=F + DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -111.186050899717 IErMin= 5 ErrMin= 9.75D-05 + ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.05D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01 + Coeff: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=3.62D-05 MaxDP=2.64D-04 DE=-1.75D-05 OVMax= 4.89D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -111.186052208516 Delta-E= -0.000001308799 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -111.186052208516 IErMin= 6 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 5.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01 + Coeff: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=7.96D-06 MaxDP=7.24D-05 DE=-1.31D-06 OVMax= 1.11D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -111.186052243039 Delta-E= -0.000000034523 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -111.186052243039 IErMin= 7 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00 + Coeff: 0.121D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.17D-05 DE=-3.45D-08 OVMax= 2.19D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -111.186052244525 Delta-E= -0.000000001485 Rises=F Damp=F + DIIS: error= 9.64D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -111.186052244525 IErMin= 8 ErrMin= 9.64D-07 + ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 3.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01 + Coeff-Com: -0.223D+00 0.129D+01 + Coeff: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01 + Coeff: -0.223D+00 0.129D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=5.07D-07 MaxDP=4.08D-06 DE=-1.49D-09 OVMax= 9.39D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -111.186052244705 Delta-E= -0.000000000180 Rises=F Damp=F + DIIS: error= 1.66D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -111.186052244705 IErMin= 9 ErrMin= 1.66D-07 + ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01 + Coeff-Com: 0.252D-01-0.450D+00 0.139D+01 + Coeff: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01 + Coeff: 0.252D-01-0.450D+00 0.139D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=8.94D-08 MaxDP=8.02D-07 DE=-1.80D-10 OVMax= 1.75D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -111.186052244712 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.01D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -111.186052244712 IErMin=10 ErrMin= 2.01D-08 + ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02 + Coeff-Com: 0.923D-03 0.623D-01-0.311D+00 0.125D+01 + Coeff: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02 + Coeff: 0.923D-03 0.623D-01-0.311D+00 0.125D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.24D-08 MaxDP=1.17D-07 DE=-6.74D-12 OVMax= 2.13D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -111.186052244711 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 4.32D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -111.186052244712 IErMin=11 ErrMin= 4.32D-09 + ErrMax= 4.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-16 BMatP= 3.49D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03 + Coeff-Com: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01 + Coeff: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03 + Coeff: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.47D-09 MaxDP=1.02D-08 DE= 5.68D-13 OVMax= 2.51D-08 + + SCF Done: E(ROHF) = -111.186052245 A.U. after 11 cycles + NFock= 11 Conv=0.15D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.110180705472D+02 PE=-3.441321376856D+02 EE= 8.045500914851D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.5121904544D-16 + Leave Link 801 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33335300 + LASXX= 149221 LTotXX= 149221 LenRXX= 311946 + LTotAB= 162725 MaxLAS= 226688 LenRXY= 0 + NonZer= 461167 LenScr= 1310720 LnRSAI= 226688 + LnScr1= 720896 LExtra= 0 Total= 2570250 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33335300 + LASXX= 149221 LTotXX= 149221 LenRXX= 266641 + LTotAB= 117420 MaxLAS= 226688 LenRXY= 0 + NonZer= 415862 LenScr= 1179648 LnRSAI= 226688 + LnScr1= 720896 LExtra= 0 Total= 2393873 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1263109114D-01 E2= -0.4210341651D-01 + alpha-beta T2 = 0.7917599048D-01 E2= -0.2663886302D+00 + beta-beta T2 = 0.1263109114D-01 E2= -0.4210341651D-01 + ANorm= 0.1050922534D+01 + E2 = -0.3505954632D+00 EUMP2 = -0.11153664770794D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11118605224D+03 E(PMP2)= -0.11153664771D+03 + Leave Link 804 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1516962. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.26042011D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0672185D-02 conv= 1.00D-05. + RLE energy= -0.3452303318 + E3= -0.20593502D-01 EROMP3= -0.11155724121D+03 + E4(SDQ)= -0.38631981D-02 ROMP4(SDQ)= -0.11156110441D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.34514695 E(Corr)= -111.53119920 + NORM(A)= 0.10492732D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2542389D-01 conv= 1.00D-05. + RLE energy= -0.3481661095 + DE(Corr)= -0.36531204 E(CORR)= -111.55136429 Delta=-2.02D-02 + NORM(A)= 0.10500613D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7934756D-01 conv= 1.00D-05. + RLE energy= -0.3672986109 + DE(Corr)= -0.36640910 E(CORR)= -111.55246134 Delta=-1.10D-03 + NORM(A)= 0.10568271D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2671871D-01 conv= 1.00D-05. + RLE energy= -0.3793683087 + DE(Corr)= -0.37257368 E(CORR)= -111.55862593 Delta=-6.16D-03 + NORM(A)= 0.10625897D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.2696533D-02 conv= 1.00D-05. + RLE energy= -0.3749871420 + DE(Corr)= -0.37690624 E(CORR)= -111.56295848 Delta=-4.33D-03 + NORM(A)= 0.10605245D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.8745020D-03 conv= 1.00D-05. + RLE energy= -0.3756490454 + DE(Corr)= -0.37541347 E(CORR)= -111.56146571 Delta= 1.49D-03 + NORM(A)= 0.10608524D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.1274484D-04 conv= 1.00D-05. + RLE energy= -0.3756460232 + DE(Corr)= -0.37564827 E(CORR)= -111.56170052 Delta=-2.35D-04 + NORM(A)= 0.10608542D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1625561D-04 conv= 1.00D-05. + RLE energy= -0.3756467905 + DE(Corr)= -0.37564707 E(CORR)= -111.56169931 Delta= 1.21D-06 + NORM(A)= 0.10608555D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2738280D-04 conv= 1.00D-05. + RLE energy= -0.3756464989 + DE(Corr)= -0.37564634 E(CORR)= -111.56169859 Delta= 7.23D-07 + NORM(A)= 0.10608561D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3432526D-05 conv= 1.00D-05. + RLE energy= -0.3756466923 + DE(Corr)= -0.37564649 E(CORR)= -111.56169873 Delta=-1.43D-07 + NORM(A)= 0.10608564D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2023506D-05 conv= 1.00D-05. + RLE energy= -0.3756466699 + DE(Corr)= -0.37564662 E(CORR)= -111.56169887 Delta=-1.37D-07 + NORM(A)= 0.10608565D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3636930D-06 conv= 1.00D-05. + RLE energy= -0.3756466760 + DE(Corr)= -0.37564667 E(CORR)= -111.56169891 Delta=-4.66D-08 + NORM(A)= 0.10608565D+01 + CI/CC converged in 12 iterations to DelEn=-4.66D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 + Largest amplitude= 4.44D-02 + Time for triples= 13.89 seconds. + T4(CCSD)= -0.89832897D-02 + T5(CCSD)= 0.17979082D-03 + CCSD(T)= -0.11157050241D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 19.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) + Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419 + Alpha occ. eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 + Alpha virt. eigenvalues -- 0.18429 0.21681 0.26139 0.27088 0.44646 + Alpha virt. eigenvalues -- 0.75755 0.76840 0.84033 0.85914 0.93923 + Alpha virt. eigenvalues -- 1.01390 1.03728 1.06631 1.10073 1.12224 + Alpha virt. eigenvalues -- 1.33027 1.33119 1.37529 1.47534 1.72825 + Alpha virt. eigenvalues -- 1.74065 1.87330 1.93855 2.01189 2.15574 + Alpha virt. eigenvalues -- 2.20678 2.26231 2.30366 2.35517 2.42565 + Alpha virt. eigenvalues -- 2.57017 2.69157 2.79297 2.97782 3.04667 + Alpha virt. eigenvalues -- 3.09726 3.27896 3.29739 3.44988 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419 + 1 1 N 1S 0.70513 0.70517 -0.14390 -0.13041 0.01242 + 2 2S 0.01162 0.01162 0.29808 0.28324 -0.03344 + 3 3S -0.00258 -0.00448 0.22323 0.22124 -0.05794 + 4 4PX -0.00087 -0.00084 -0.02264 -0.05820 0.07820 + 5 4PY -0.00051 -0.00034 -0.08363 0.10415 0.15286 + 6 4PZ 0.00095 0.00094 0.02930 0.04428 0.29154 + 7 5PX 0.00048 0.00027 0.00942 -0.00797 0.01823 + 8 5PY 0.00038 0.00137 -0.03718 0.04511 0.06519 + 9 5PZ -0.00028 -0.00061 0.00469 -0.00391 0.14311 + 10 6D 0 0.00022 0.00001 -0.00839 0.00627 0.02225 + 11 6D+1 0.00008 0.00005 -0.00051 -0.00007 -0.00202 + 12 6D-1 0.00009 0.00009 -0.00384 0.00423 -0.00461 + 13 6D+2 0.00037 0.00007 -0.01518 0.01229 0.00518 + 14 6D-2 -0.00007 -0.00004 0.00047 0.00007 0.00295 + 15 2 N 1S 0.70513 -0.70517 -0.14390 0.13041 0.01242 + 16 2S 0.01162 -0.01162 0.29808 -0.28324 -0.03344 + 17 3S -0.00258 0.00448 0.22323 -0.22124 -0.05794 + 18 4PX 0.00087 -0.00084 0.02264 -0.05820 -0.07820 + 19 4PY 0.00051 -0.00034 0.08363 0.10415 -0.15286 + 20 4PZ 0.00095 -0.00094 0.02930 -0.04428 0.29154 + 21 5PX -0.00048 0.00027 -0.00942 -0.00797 -0.01823 + 22 5PY -0.00038 0.00137 0.03718 0.04511 -0.06519 + 23 5PZ -0.00028 0.00061 0.00469 0.00391 0.14311 + 24 6D 0 0.00022 -0.00001 -0.00839 -0.00627 0.02225 + 25 6D+1 -0.00008 0.00005 0.00051 -0.00007 0.00202 + 26 6D-1 -0.00009 0.00009 0.00384 0.00423 0.00461 + 27 6D+2 0.00037 -0.00007 -0.01518 -0.01229 0.00518 + 28 6D-2 -0.00007 0.00004 0.00047 -0.00007 0.00295 + 29 3 H 1S -0.00027 0.00007 0.11369 0.17665 0.26746 + 30 2S 0.00044 0.00031 0.00436 0.02155 0.08312 + 31 3PX 0.00009 0.00009 -0.00829 -0.01077 -0.00597 + 32 3PY 0.00009 0.00015 -0.00903 -0.00840 -0.01026 + 33 3PZ 0.00050 0.00048 -0.01889 -0.02378 -0.02185 + 34 4 H 1S -0.00018 -0.00002 0.11622 0.18008 -0.09529 + 35 2S 0.00055 0.00023 0.00354 0.01895 -0.03011 + 36 3PX -0.00048 -0.00050 0.02001 0.02569 -0.00714 + 37 3PY 0.00005 0.00011 -0.00588 -0.00616 0.00835 + 38 3PZ -0.00010 -0.00006 0.00739 0.01106 0.00791 + 39 5 H 1S -0.00027 -0.00007 0.11369 -0.17665 0.26746 + 40 2S 0.00044 -0.00031 0.00436 -0.02155 0.08312 + 41 3PX -0.00009 0.00009 0.00829 -0.01077 0.00597 + 42 3PY -0.00009 0.00015 0.00903 -0.00840 0.01026 + 43 3PZ 0.00050 -0.00048 -0.01889 0.02378 -0.02185 + 44 6 H 1S -0.00018 0.00002 0.11622 -0.18008 -0.09529 + 45 2S 0.00055 -0.00023 0.00354 -0.01895 -0.03011 + 46 3PX 0.00048 -0.00050 -0.02001 0.02569 0.00714 + 47 3PY -0.00005 0.00011 0.00588 -0.00616 -0.00835 + 48 3PZ -0.00010 0.00006 0.00739 -0.01106 0.00791 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 0.18429 + 1 1 N 1S -0.01823 0.00001 0.04654 -0.03365 -0.06411 + 2 2S 0.04343 -0.00019 -0.11141 0.07552 0.04772 + 3 3S 0.05775 -0.02524 -0.18799 0.17424 0.91733 + 4 4PX 0.30319 -0.16287 -0.17163 0.31645 -0.03864 + 5 4PY 0.02638 0.33827 -0.05049 0.17312 0.09750 + 6 4PZ 0.12246 -0.07495 0.34466 -0.18954 0.09964 + 7 5PX 0.15671 -0.07247 -0.16214 0.25216 -0.09033 + 8 5PY 0.01791 0.18483 -0.08653 0.13470 0.21152 + 9 5PZ 0.03688 -0.04743 0.26733 -0.18068 0.23724 + 10 6D 0 0.01369 0.00400 0.01107 0.00735 0.00527 + 11 6D+1 0.00453 0.00081 -0.00830 0.00966 0.00466 + 12 6D-1 0.00824 0.00959 0.01108 0.01609 0.00607 + 13 6D+2 -0.01037 0.02930 -0.00126 -0.00417 0.00311 + 14 6D-2 -0.00966 -0.01330 0.01242 0.00727 -0.00617 + 15 2 N 1S 0.01823 0.00001 -0.04654 -0.03365 -0.06411 + 16 2S -0.04343 -0.00019 0.11141 0.07552 0.04772 + 17 3S -0.05775 -0.02524 0.18799 0.17424 0.91733 + 18 4PX 0.30319 0.16287 -0.17163 -0.31645 0.03864 + 19 4PY 0.02638 -0.33827 -0.05049 -0.17312 -0.09750 + 20 4PZ -0.12246 -0.07495 -0.34466 -0.18954 0.09964 + 21 5PX 0.15671 0.07247 -0.16214 -0.25216 0.09033 + 22 5PY 0.01791 -0.18483 -0.08653 -0.13470 -0.21152 + 23 5PZ -0.03688 -0.04743 -0.26733 -0.18068 0.23724 + 24 6D 0 -0.01369 0.00400 -0.01107 0.00735 0.00527 + 25 6D+1 0.00453 -0.00081 -0.00830 -0.00966 -0.00466 + 26 6D-1 0.00824 -0.00959 0.01108 -0.01609 -0.00607 + 27 6D+2 0.01037 0.02930 0.00126 -0.00417 0.00311 + 28 6D-2 0.00966 -0.01330 -0.01242 0.00727 -0.00617 + 29 3 H 1S 0.19180 0.02308 0.19892 0.05001 -0.03547 + 30 2S 0.06327 0.00503 0.09141 0.03480 -0.82337 + 31 3PX 0.00516 -0.00830 -0.01331 0.01383 0.00611 + 32 3PY -0.00791 0.00899 -0.00633 0.00602 0.00976 + 33 3PZ -0.01617 -0.00568 -0.00440 -0.00800 0.01607 + 34 4 H 1S -0.22175 0.24903 -0.02588 -0.15976 -0.02533 + 35 2S -0.06379 0.08757 -0.00961 -0.05220 -0.44544 + 36 3PX -0.01755 0.02154 -0.00494 -0.00295 -0.01047 + 37 3PY 0.00942 0.00102 -0.00289 0.00773 0.00462 + 38 3PZ -0.00247 0.00613 0.01550 -0.01277 -0.00446 + 39 5 H 1S -0.19180 0.02308 -0.19892 0.05001 -0.03547 + 40 2S -0.06327 0.00503 -0.09141 0.03480 -0.82337 + 41 3PX 0.00516 0.00830 -0.01331 -0.01383 -0.00611 + 42 3PY -0.00791 -0.00899 -0.00633 -0.00602 -0.00976 + 43 3PZ 0.01617 -0.00568 0.00440 -0.00800 0.01607 + 44 6 H 1S 0.22175 0.24903 0.02588 -0.15976 -0.02533 + 45 2S 0.06379 0.08757 0.00961 -0.05220 -0.44544 + 46 3PX -0.01755 -0.02154 -0.00494 0.00295 0.01047 + 47 3PY 0.00942 -0.00102 -0.00289 -0.00773 -0.00462 + 48 3PZ 0.00247 0.00613 -0.01550 -0.01277 -0.00446 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.21681 0.26139 0.27088 0.44646 0.75755 + 1 1 N 1S -0.07630 0.01543 0.01739 0.06466 0.02343 + 2 2S 0.08218 -0.01525 -0.01596 -0.10373 -0.09456 + 3 3S 0.99199 -0.22447 -0.23822 -0.84891 -0.04501 + 4 4PX -0.09278 0.15891 -0.14400 -0.04300 -0.09132 + 5 4PY -0.02973 -0.01001 0.01894 0.38300 -0.04307 + 6 4PZ 0.06534 0.12976 -0.14643 0.04907 -0.03547 + 7 5PX -0.25383 0.50745 -0.41515 -0.06796 -0.24570 + 8 5PY 0.07828 -0.01838 0.04238 1.33836 -0.13172 + 9 5PZ 0.15845 0.36550 -0.49178 0.13823 -0.24404 + 10 6D 0 0.00628 0.01440 -0.02363 -0.00200 0.09145 + 11 6D+1 0.00168 -0.00053 -0.00180 -0.00787 0.02885 + 12 6D-1 0.00474 -0.00122 -0.00695 0.01490 0.09200 + 13 6D+2 0.01763 -0.00966 0.01057 -0.01590 -0.01873 + 14 6D-2 -0.00101 0.00654 -0.00035 -0.00401 0.00860 + 15 2 N 1S 0.07630 0.01543 -0.01739 -0.06466 0.02343 + 16 2S -0.08218 -0.01525 0.01596 0.10373 -0.09456 + 17 3S -0.99199 -0.22447 0.23822 0.84891 -0.04501 + 18 4PX -0.09278 -0.15891 -0.14400 -0.04300 0.09132 + 19 4PY -0.02973 0.01001 0.01894 0.38300 0.04307 + 20 4PZ -0.06534 0.12976 0.14643 -0.04907 -0.03547 + 21 5PX -0.25383 -0.50745 -0.41515 -0.06796 0.24570 + 22 5PY 0.07828 0.01838 0.04238 1.33836 0.13172 + 23 5PZ -0.15845 0.36550 0.49178 -0.13823 -0.24404 + 24 6D 0 -0.00628 0.01440 0.02363 0.00200 0.09145 + 25 6D+1 0.00168 0.00053 -0.00180 -0.00787 -0.02885 + 26 6D-1 0.00474 0.00122 -0.00695 0.01490 -0.09200 + 27 6D+2 -0.01763 -0.00966 -0.01057 0.01590 -0.01873 + 28 6D-2 0.00101 0.00654 0.00035 0.00401 0.00860 + 29 3 H 1S -0.02738 -0.03435 0.01031 -0.03168 0.84543 + 30 2S -0.68028 -0.85937 1.25215 -0.47706 -0.50458 + 31 3PX 0.00741 0.00549 -0.00214 -0.00841 -0.00041 + 32 3PY -0.00400 0.00651 -0.01082 0.02038 0.06279 + 33 3PZ 0.01959 0.01222 -0.02845 -0.00129 0.11518 + 34 4 H 1S -0.05092 0.02784 -0.01485 -0.07809 -0.24202 + 35 2S -0.90066 1.19495 -0.99134 -0.20555 0.25797 + 36 3PX -0.02649 0.02118 -0.01967 0.00831 0.02082 + 37 3PY -0.00444 -0.01230 0.00725 0.01092 -0.01137 + 38 3PZ -0.00637 0.00554 -0.00304 0.00551 -0.05044 + 39 5 H 1S 0.02738 -0.03435 -0.01031 0.03168 0.84543 + 40 2S 0.68028 -0.85937 -1.25215 0.47706 -0.50458 + 41 3PX 0.00741 -0.00549 -0.00214 -0.00841 0.00041 + 42 3PY -0.00400 -0.00651 -0.01082 0.02038 -0.06279 + 43 3PZ -0.01959 0.01222 0.02845 0.00129 0.11518 + 44 6 H 1S 0.05092 0.02784 0.01485 0.07809 -0.24202 + 45 2S 0.90066 1.19495 0.99134 0.20555 0.25797 + 46 3PX -0.02649 -0.02118 -0.01967 0.00831 -0.02082 + 47 3PY -0.00444 0.01230 0.00725 0.01092 0.01137 + 48 3PZ 0.00637 0.00554 0.00304 -0.00551 -0.05044 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.76840 0.84033 0.85914 0.93923 1.01390 + 1 1 N 1S 0.02928 0.02368 0.04058 -0.00083 0.04525 + 2 2S -0.12178 -0.18506 -0.32457 -0.01568 -0.12381 + 3 3S -0.03822 0.07349 0.67584 -0.55162 -0.76132 + 4 4PX 0.05284 0.19108 0.12199 -0.39431 -0.34630 + 5 4PY 0.02756 0.17370 0.19558 0.36579 -0.34955 + 6 4PZ 0.17737 -0.11713 -0.29528 0.19542 0.30877 + 7 5PX 0.20076 0.23313 -0.10697 0.79204 0.33323 + 8 5PY 0.03457 -0.34789 -0.33984 -0.51370 0.95135 + 9 5PZ 0.18434 0.11254 0.16353 -0.20841 -0.66566 + 10 6D 0 -0.08050 -0.00364 0.02600 0.04291 0.05907 + 11 6D+1 0.02339 0.05706 0.08679 -0.03985 0.04808 + 12 6D-1 -0.01186 0.01782 0.03761 -0.03066 0.00861 + 13 6D+2 0.05846 0.11185 -0.02101 0.03139 0.03936 + 14 6D-2 -0.09033 -0.01563 -0.02655 0.02272 0.03258 + 15 2 N 1S -0.02928 0.02368 -0.04058 -0.00083 -0.04525 + 16 2S 0.12178 -0.18506 0.32457 -0.01568 0.12381 + 17 3S 0.03822 0.07349 -0.67584 -0.55162 0.76132 + 18 4PX 0.05284 -0.19108 0.12199 0.39431 -0.34630 + 19 4PY 0.02756 -0.17370 0.19558 -0.36579 -0.34955 + 20 4PZ -0.17737 -0.11713 0.29528 0.19542 -0.30877 + 21 5PX 0.20076 -0.23313 -0.10697 -0.79204 0.33323 + 22 5PY 0.03457 0.34789 -0.33984 0.51370 0.95135 + 23 5PZ -0.18434 0.11254 -0.16353 -0.20841 0.66566 + 24 6D 0 0.08050 -0.00364 -0.02600 0.04291 -0.05907 + 25 6D+1 0.02339 -0.05706 0.08679 0.03985 0.04808 + 26 6D-1 -0.01186 -0.01782 0.03761 0.03066 0.00861 + 27 6D+2 -0.05846 0.11185 0.02101 0.03139 -0.03936 + 28 6D-2 0.09033 -0.01563 0.02655 0.02272 -0.03258 + 29 3 H 1S -0.34276 0.19339 0.58054 0.01699 0.45992 + 30 2S 0.25425 -0.08515 -0.59426 0.11765 -0.39475 + 31 3PX 0.03365 0.11709 0.10389 -0.04562 0.05691 + 32 3PY -0.03664 -0.01163 0.09081 -0.05350 -0.11870 + 33 3PZ -0.06337 0.05203 0.17382 -0.08174 0.06935 + 34 4 H 1S 0.76700 0.74074 0.29074 0.09879 0.13685 + 35 2S -0.51352 -0.46217 -0.25525 0.31740 -0.00481 + 36 3PX -0.12948 -0.13936 -0.08773 0.16249 0.01500 + 37 3PY 0.09394 -0.01584 0.03341 -0.15941 -0.04398 + 38 3PZ 0.01483 -0.07281 -0.12374 0.05598 -0.07985 + 39 5 H 1S 0.34276 0.19339 -0.58054 0.01699 -0.45992 + 40 2S -0.25425 -0.08515 0.59426 0.11765 0.39475 + 41 3PX 0.03365 -0.11709 0.10389 0.04562 0.05691 + 42 3PY -0.03664 0.01163 0.09081 0.05350 -0.11870 + 43 3PZ 0.06337 0.05203 -0.17382 -0.08174 -0.06935 + 44 6 H 1S -0.76700 0.74074 -0.29074 0.09879 -0.13685 + 45 2S 0.51352 -0.46217 0.25525 0.31740 0.00481 + 46 3PX -0.12948 0.13936 -0.08773 -0.16249 0.01500 + 47 3PY 0.09394 0.01584 0.03341 0.15941 -0.04398 + 48 3PZ -0.01483 -0.07281 0.12374 0.05598 0.07985 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.03728 1.06631 1.10073 1.12224 1.33027 + 1 1 N 1S 0.02860 -0.00933 0.00434 -0.00343 -0.00109 + 2 2S -0.17756 0.03326 -0.01873 0.01449 -0.45482 + 3 3S 0.31584 0.13232 -0.35796 -0.14727 0.86266 + 4 4PX -0.34094 -0.19924 0.38609 -0.34358 -0.10991 + 5 4PY -0.43303 0.04111 -0.51849 -0.24441 -0.05017 + 6 4PZ 0.17723 -0.57729 -0.08518 -0.39539 0.00958 + 7 5PX 0.82157 0.60304 -0.64587 0.73456 -0.06113 + 8 5PY 0.47657 0.06938 1.61743 0.57992 0.27742 + 9 5PZ 0.01007 0.91913 0.22527 1.19661 0.08970 + 10 6D 0 -0.05103 0.05328 0.02743 0.06493 0.11751 + 11 6D+1 0.03837 -0.00232 0.00563 -0.02457 0.04477 + 12 6D-1 0.02746 0.07480 0.00566 0.04504 -0.20771 + 13 6D+2 -0.02956 -0.04000 0.11827 0.01232 -0.01676 + 14 6D-2 0.00231 0.03320 -0.02246 0.00640 -0.01239 + 15 2 N 1S 0.02860 -0.00933 -0.00434 0.00343 -0.00109 + 16 2S -0.17756 0.03326 0.01873 -0.01449 -0.45482 + 17 3S 0.31584 0.13232 0.35796 0.14727 0.86266 + 18 4PX 0.34094 0.19924 0.38609 -0.34358 0.10991 + 19 4PY 0.43303 -0.04111 -0.51849 -0.24441 0.05017 + 20 4PZ 0.17723 -0.57729 0.08518 0.39539 0.00958 + 21 5PX -0.82157 -0.60304 -0.64587 0.73456 0.06113 + 22 5PY -0.47657 -0.06938 1.61743 0.57992 -0.27742 + 23 5PZ 0.01007 0.91913 -0.22527 -1.19661 0.08970 + 24 6D 0 -0.05103 0.05328 -0.02743 -0.06493 0.11751 + 25 6D+1 -0.03837 0.00232 0.00563 -0.02457 -0.04477 + 26 6D-1 -0.02746 -0.07480 0.00566 0.04504 0.20771 + 27 6D+2 -0.02956 -0.04000 -0.11827 -0.01232 -0.01676 + 28 6D-2 0.00231 0.03320 0.02246 -0.00640 -0.01239 + 29 3 H 1S 0.00434 -0.15471 -0.10572 -0.28038 -0.12295 + 30 2S -0.19366 -0.70017 -0.28767 -0.82996 -0.21030 + 31 3PX 0.09807 0.04660 0.01888 -0.00764 0.06579 + 32 3PY 0.13351 0.07636 0.02092 0.12142 -0.33653 + 33 3PZ 0.05491 0.21032 0.06308 0.19674 0.19174 + 34 4 H 1S 0.40270 -0.04716 -0.10416 0.15545 -0.15675 + 35 2S -0.08984 0.63890 -0.75697 0.52298 -0.14944 + 36 3PX -0.02504 0.14832 -0.23366 0.14437 0.06368 + 37 3PY -0.08603 -0.08026 -0.05715 0.01150 0.15726 + 38 3PZ -0.00394 0.04358 -0.01854 0.10491 -0.27103 + 39 5 H 1S 0.00434 -0.15471 0.10572 0.28038 -0.12295 + 40 2S -0.19366 -0.70017 0.28767 0.82996 -0.21030 + 41 3PX -0.09807 -0.04660 0.01888 -0.00764 -0.06579 + 42 3PY -0.13351 -0.07636 0.02092 0.12142 0.33653 + 43 3PZ 0.05491 0.21032 -0.06308 -0.19674 0.19174 + 44 6 H 1S 0.40270 -0.04716 0.10416 -0.15545 -0.15675 + 45 2S -0.08984 0.63890 0.75697 -0.52298 -0.14944 + 46 3PX 0.02504 -0.14832 -0.23366 0.14437 -0.06368 + 47 3PY 0.08603 0.08026 -0.05715 0.01150 -0.15726 + 48 3PZ -0.00394 0.04358 0.01854 -0.10491 -0.27103 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.33119 1.37529 1.47534 1.72825 1.74065 + 1 1 N 1S -0.00701 -0.00078 -0.01255 0.00140 -0.01544 + 2 2S -0.34517 -0.90543 -0.74550 0.19572 -0.33437 + 3 3S 1.03977 1.54627 1.94212 -0.19384 0.80110 + 4 4PX 0.04955 0.04305 -0.10807 -0.06321 0.11141 + 5 4PY -0.00085 0.01829 0.14408 -0.09671 0.04987 + 6 4PZ 0.06553 -0.00023 0.06686 0.12088 -0.03083 + 7 5PX -0.17067 -0.13876 0.13913 0.17614 -0.63840 + 8 5PY -0.52524 0.22746 -0.73417 -0.58498 0.28014 + 9 5PZ -0.42299 0.05171 -0.15161 -0.41716 0.25451 + 10 6D 0 0.05611 0.05268 -0.04229 -0.00892 -0.04026 + 11 6D+1 -0.11175 -0.10036 -0.13794 -0.03755 0.08112 + 12 6D-1 -0.00828 0.03499 0.02098 0.12578 -0.09688 + 13 6D+2 -0.02120 0.11396 0.02668 0.01198 -0.01351 + 14 6D-2 -0.18714 -0.00629 0.17870 -0.09588 0.09716 + 15 2 N 1S 0.00701 -0.00078 0.01255 -0.00140 -0.01544 + 16 2S 0.34517 -0.90543 0.74550 -0.19572 -0.33437 + 17 3S -1.03977 1.54627 -1.94212 0.19384 0.80110 + 18 4PX 0.04955 -0.04305 -0.10807 -0.06321 -0.11141 + 19 4PY -0.00085 -0.01829 0.14408 -0.09671 -0.04987 + 20 4PZ -0.06553 -0.00023 -0.06686 -0.12088 -0.03083 + 21 5PX -0.17067 0.13876 0.13913 0.17614 0.63840 + 22 5PY -0.52524 -0.22746 -0.73417 -0.58498 -0.28014 + 23 5PZ 0.42299 0.05171 0.15161 0.41716 0.25451 + 24 6D 0 -0.05611 0.05268 0.04229 0.00892 -0.04026 + 25 6D+1 -0.11175 0.10036 -0.13794 -0.03755 -0.08112 + 26 6D-1 -0.00828 -0.03499 0.02098 0.12578 0.09688 + 27 6D+2 0.02120 0.11396 -0.02668 -0.01198 -0.01351 + 28 6D-2 0.18714 -0.00629 -0.17870 0.09588 0.09716 + 29 3 H 1S 0.13364 -0.20188 -0.08558 0.28986 -0.25555 + 30 2S 0.08383 -0.27812 -0.16654 0.13354 -0.07103 + 31 3PX -0.37530 -0.22641 -0.01971 -0.23268 0.04778 + 32 3PY -0.08590 0.03245 0.13290 0.60634 0.18314 + 33 3PZ 0.18192 0.16351 0.05648 -0.24581 -0.09837 + 34 4 H 1S -0.12849 -0.18554 -0.12274 0.17091 -0.42319 + 35 2S -0.20171 -0.42173 -0.00684 0.10331 -0.14496 + 36 3PX -0.03180 -0.20357 -0.24662 -0.00737 -0.11782 + 37 3PY 0.31188 -0.06553 -0.21549 0.01924 -0.49442 + 38 3PZ 0.11287 0.24732 0.27674 -0.06785 -0.38618 + 39 5 H 1S -0.13364 -0.20188 0.08558 -0.28986 -0.25555 + 40 2S -0.08383 -0.27812 0.16654 -0.13354 -0.07103 + 41 3PX -0.37530 0.22641 -0.01971 -0.23268 -0.04778 + 42 3PY -0.08590 -0.03245 0.13290 0.60634 -0.18314 + 43 3PZ -0.18192 0.16351 -0.05648 0.24581 -0.09837 + 44 6 H 1S 0.12849 -0.18554 0.12274 -0.17091 -0.42319 + 45 2S 0.20171 -0.42173 0.00684 -0.10331 -0.14496 + 46 3PX -0.03180 0.20357 -0.24662 -0.00737 0.11782 + 47 3PY 0.31188 0.06553 -0.21549 0.01924 0.49442 + 48 3PZ -0.11287 0.24732 -0.27674 0.06785 -0.38618 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.87330 1.93855 2.01189 2.15574 2.20678 + 1 1 N 1S 0.01356 -0.00559 -0.00138 -0.07166 0.00106 + 2 2S 0.58709 -0.22849 0.56878 -0.83475 0.06432 + 3 3S -0.88183 0.37492 -0.37866 3.17365 -0.08182 + 4 4PX -0.00617 -0.04955 0.01442 -0.03577 0.16619 + 5 4PY -0.10267 0.06042 -0.13010 -0.07711 0.22833 + 6 4PZ 0.01397 -0.07196 0.02617 0.00571 0.25153 + 7 5PX 0.88358 0.35722 -0.28438 -0.25593 -0.14053 + 8 5PY 0.00874 0.29910 0.40232 -1.47988 -0.38236 + 9 5PZ 0.02774 0.84470 -0.34188 0.63180 -0.12946 + 10 6D 0 -0.02729 -0.05443 0.08928 -0.03776 -0.09109 + 11 6D+1 -0.09801 0.05001 -0.05325 -0.05519 -0.06718 + 12 6D-1 -0.07845 -0.03079 -0.20474 -0.02025 -0.39237 + 13 6D+2 0.01514 0.03761 -0.02557 -0.01255 -0.00490 + 14 6D-2 0.00410 0.06678 0.12491 0.29100 -0.05055 + 15 2 N 1S 0.01356 0.00559 -0.00138 0.07166 0.00106 + 16 2S 0.58709 0.22849 0.56878 0.83475 0.06432 + 17 3S -0.88183 -0.37492 -0.37866 -3.17365 -0.08182 + 18 4PX 0.00617 -0.04955 -0.01442 -0.03577 -0.16619 + 19 4PY 0.10267 0.06042 0.13010 -0.07711 -0.22833 + 20 4PZ 0.01397 0.07196 0.02617 -0.00571 0.25153 + 21 5PX -0.88358 0.35722 0.28438 -0.25593 0.14053 + 22 5PY -0.00874 0.29910 -0.40232 -1.47988 0.38236 + 23 5PZ 0.02774 -0.84470 -0.34188 -0.63180 -0.12946 + 24 6D 0 -0.02729 0.05443 0.08928 0.03776 -0.09109 + 25 6D+1 0.09801 0.05001 0.05325 -0.05519 0.06718 + 26 6D-1 0.07845 -0.03079 0.20474 -0.02025 0.39237 + 27 6D+2 0.01514 -0.03761 -0.02557 0.01255 -0.00490 + 28 6D-2 0.00410 -0.06678 0.12491 -0.29100 -0.05055 + 29 3 H 1S 0.11468 -0.48970 0.22692 -0.54511 0.17256 + 30 2S 0.01338 -0.22822 0.08995 -0.04413 -0.12130 + 31 3PX -0.62669 -0.44818 0.22132 0.16145 0.14380 + 32 3PY -0.00440 -0.07831 -0.32099 0.24263 0.50402 + 33 3PZ 0.21334 0.12197 0.16589 -0.09770 0.31858 + 34 4 H 1S 0.56459 0.10032 -0.08599 -0.36036 -0.05239 + 35 2S 0.18646 0.09110 -0.03125 -0.08591 0.09846 + 36 3PX 0.00203 -0.00666 -0.28497 0.10847 0.16684 + 37 3PY -0.12646 -0.33471 -0.34599 0.61060 0.09571 + 38 3PZ -0.22485 -0.53650 0.33947 -0.34887 0.11259 + 39 5 H 1S 0.11468 0.48970 0.22692 0.54511 0.17256 + 40 2S 0.01338 0.22822 0.08995 0.04413 -0.12130 + 41 3PX 0.62669 -0.44818 -0.22132 0.16145 -0.14380 + 42 3PY 0.00440 -0.07831 0.32099 0.24263 -0.50402 + 43 3PZ 0.21334 -0.12197 0.16589 0.09770 0.31858 + 44 6 H 1S 0.56459 -0.10032 -0.08599 0.36036 -0.05239 + 45 2S 0.18646 -0.09110 -0.03125 0.08591 0.09846 + 46 3PX -0.00203 -0.00666 0.28497 0.10847 -0.16684 + 47 3PY 0.12646 -0.33471 0.34599 0.61060 -0.09571 + 48 3PZ -0.22485 0.53650 0.33947 0.34887 0.11259 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 2.26231 2.30366 2.35517 2.42565 2.57017 + 1 1 N 1S -0.03821 -0.00314 -0.00565 0.00096 -0.03843 + 2 2S -1.06054 -0.07072 0.26573 -0.08418 -0.02071 + 3 3S 2.20582 -0.03805 -0.04631 0.42406 1.13619 + 4 4PX 0.19609 0.40898 0.25423 -0.00115 -0.28123 + 5 4PY -0.07053 -0.27368 0.07106 0.31509 0.06444 + 6 4PZ 0.04124 0.14139 0.45591 0.20703 0.02113 + 7 5PX -0.26421 -0.24528 0.04710 -0.05389 -0.26677 + 8 5PY -0.71969 0.33100 0.04839 0.09941 0.03288 + 9 5PZ 0.23045 -0.01686 0.04565 -0.00013 0.54917 + 10 6D 0 -0.00143 -0.13562 -0.19447 -0.41122 0.13615 + 11 6D+1 0.17718 0.10261 -0.17120 0.05287 -0.37546 + 12 6D-1 0.03406 0.14697 -0.08907 0.30269 -0.13167 + 13 6D+2 0.00537 0.29644 0.09230 -0.33275 -0.17985 + 14 6D-2 -0.35723 -0.04607 0.05084 0.00538 -0.43188 + 15 2 N 1S 0.03821 -0.00314 0.00565 0.00096 0.03843 + 16 2S 1.06054 -0.07072 -0.26573 -0.08418 0.02071 + 17 3S -2.20582 -0.03805 0.04631 0.42406 -1.13619 + 18 4PX 0.19609 -0.40898 0.25423 0.00115 -0.28123 + 19 4PY -0.07053 0.27368 0.07106 -0.31509 0.06444 + 20 4PZ -0.04124 0.14139 -0.45591 0.20703 -0.02113 + 21 5PX -0.26421 0.24528 0.04710 0.05389 -0.26677 + 22 5PY -0.71969 -0.33100 0.04839 -0.09941 0.03288 + 23 5PZ -0.23045 -0.01686 -0.04565 -0.00013 -0.54917 + 24 6D 0 0.00143 -0.13562 0.19447 -0.41122 -0.13615 + 25 6D+1 0.17718 -0.10261 -0.17120 -0.05287 -0.37546 + 26 6D-1 0.03406 -0.14697 -0.08907 -0.30269 -0.13167 + 27 6D+2 -0.00537 0.29644 -0.09230 -0.33275 0.17985 + 28 6D-2 0.35723 -0.04607 -0.05084 0.00538 0.43188 + 29 3 H 1S -0.32363 -0.00518 -0.09072 -0.14466 -0.38407 + 30 2S -0.06964 -0.08883 -0.31155 -0.13228 -0.16149 + 31 3PX 0.14640 0.00006 0.16371 0.04516 0.46404 + 32 3PY 0.10595 -0.19612 0.27593 -0.30702 0.10082 + 33 3PZ -0.13248 0.18687 0.62822 0.47687 0.02254 + 34 4 H 1S -0.39916 -0.10004 0.06115 -0.10664 -0.40543 + 35 2S 0.06518 0.20095 0.17292 -0.05617 -0.21360 + 36 3PX 0.38451 0.55750 0.33554 -0.11238 -0.43135 + 37 3PY -0.21541 -0.25333 -0.05706 -0.09945 -0.14194 + 38 3PZ 0.06047 0.08279 -0.09465 -0.07198 -0.41863 + 39 5 H 1S 0.32363 -0.00518 0.09072 -0.14466 0.38407 + 40 2S 0.06964 -0.08883 0.31155 -0.13228 0.16149 + 41 3PX 0.14640 -0.00006 0.16371 -0.04516 0.46404 + 42 3PY 0.10595 0.19612 0.27593 0.30702 0.10082 + 43 3PZ 0.13248 0.18687 -0.62822 0.47687 -0.02254 + 44 6 H 1S 0.39916 -0.10004 -0.06115 -0.10664 0.40543 + 45 2S -0.06518 0.20095 -0.17292 -0.05617 0.21360 + 46 3PX 0.38451 -0.55750 0.33554 0.11238 -0.43135 + 47 3PY -0.21541 0.25333 -0.05706 0.09945 -0.14194 + 48 3PZ -0.06047 0.08279 0.09465 -0.07198 0.41863 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.69157 2.79297 2.97782 3.04667 3.09726 + 1 1 N 1S -0.03069 -0.07475 -0.00677 -0.05740 -0.04665 + 2 2S 0.22638 -0.09200 0.02427 -0.10600 0.37251 + 3 3S 0.65612 2.36981 0.09859 1.52611 1.17836 + 4 4PX -0.16054 -0.18272 -0.23325 -0.14016 -0.16750 + 5 4PY 0.04598 0.04698 0.05715 -0.06633 0.17949 + 6 4PZ 0.17340 0.21413 -0.10938 0.02478 0.33969 + 7 5PX -0.55679 -0.06700 -0.31139 -0.35172 0.01802 + 8 5PY 0.18165 -0.85955 -0.19210 -0.45947 0.35758 + 9 5PZ 0.21309 0.23086 -0.29856 -0.25190 0.41349 + 10 6D 0 -0.03235 -0.01559 -0.34778 -0.58175 0.39227 + 11 6D+1 -0.44821 0.64927 0.47785 0.05773 0.57008 + 12 6D-1 0.26860 -0.24548 -0.16286 0.67039 0.27360 + 13 6D+2 0.39082 -0.29703 0.34036 -0.26334 0.19460 + 14 6D-2 0.22314 -0.05818 0.54547 -0.12528 -0.31922 + 15 2 N 1S -0.03069 0.07475 -0.00677 0.05740 -0.04665 + 16 2S 0.22638 0.09200 0.02427 0.10600 0.37251 + 17 3S 0.65612 -2.36981 0.09859 -1.52611 1.17836 + 18 4PX 0.16054 -0.18272 0.23325 -0.14016 0.16750 + 19 4PY -0.04598 0.04698 -0.05715 -0.06633 -0.17949 + 20 4PZ 0.17340 -0.21413 -0.10938 -0.02478 0.33969 + 21 5PX 0.55679 -0.06700 0.31139 -0.35172 -0.01802 + 22 5PY -0.18165 -0.85955 0.19210 -0.45947 -0.35758 + 23 5PZ 0.21309 -0.23086 -0.29856 0.25190 0.41349 + 24 6D 0 -0.03235 0.01559 -0.34778 0.58175 0.39227 + 25 6D+1 0.44821 0.64927 -0.47785 0.05773 -0.57008 + 26 6D-1 -0.26860 -0.24548 0.16286 0.67039 -0.27360 + 27 6D+2 0.39082 0.29703 0.34036 0.26334 0.19460 + 28 6D-2 0.22314 0.05818 0.54547 0.12528 -0.31922 + 29 3 H 1S -0.32573 -0.57283 0.25939 -0.12732 -1.02195 + 30 2S -0.11404 -0.16682 0.12620 0.08313 -0.27514 + 31 3PX 0.37607 -0.09132 -0.33051 0.08506 0.07636 + 32 3PY 0.05416 0.39526 -0.02462 -0.29552 0.37174 + 33 3PZ 0.26379 0.40734 -0.06922 0.21929 0.72683 + 34 4 H 1S -0.49870 -0.50263 -0.43178 -0.54820 -0.54177 + 35 2S -0.13566 -0.08991 -0.14426 -0.20681 -0.09498 + 36 3PX -0.19584 -0.46689 -0.27808 -0.28802 -0.51319 + 37 3PY 0.25392 0.13618 0.47988 0.13068 0.03176 + 38 3PZ -0.46436 0.18473 0.15678 -0.14790 -0.01099 + 39 5 H 1S -0.32573 0.57283 0.25939 0.12732 -1.02195 + 40 2S -0.11404 0.16682 0.12620 -0.08313 -0.27514 + 41 3PX -0.37607 -0.09132 0.33051 0.08506 -0.07636 + 42 3PY -0.05416 0.39526 0.02462 -0.29552 -0.37174 + 43 3PZ 0.26379 -0.40734 -0.06922 -0.21929 0.72683 + 44 6 H 1S -0.49870 0.50263 -0.43178 0.54820 -0.54177 + 45 2S -0.13566 0.08991 -0.14426 0.20681 -0.09498 + 46 3PX 0.19584 -0.46689 0.27808 -0.28802 0.51319 + 47 3PY -0.25392 0.13618 -0.47988 0.13068 -0.03176 + 48 3PZ -0.46436 -0.18473 0.15678 0.14790 -0.01099 + 46 47 48 + V V V + Eigenvalues -- 3.27896 3.29739 3.44988 + 1 1 N 1S 0.00757 0.01087 0.00681 + 2 2S -0.06334 0.32406 0.03350 + 3 3S -0.22887 0.06013 -0.05869 + 4 4PX 0.43291 -0.18764 -0.39973 + 5 4PY 0.01671 0.39930 0.00088 + 6 4PZ 0.35036 0.19189 -0.37526 + 7 5PX 0.65460 -0.32817 -0.65397 + 8 5PY -0.14015 1.07688 -0.09355 + 9 5PZ 0.43045 0.32942 -0.79199 + 10 6D 0 0.59860 0.45128 -0.72021 + 11 6D+1 0.03554 0.26309 0.03046 + 12 6D-1 0.28546 0.39340 -0.49789 + 13 6D+2 -0.40182 0.84646 0.59657 + 14 6D-2 0.67332 -0.12390 -0.30806 + 15 2 N 1S 0.00757 -0.01087 -0.00681 + 16 2S -0.06334 -0.32406 -0.03350 + 17 3S -0.22887 -0.06013 0.05869 + 18 4PX -0.43291 -0.18764 -0.39973 + 19 4PY -0.01671 0.39930 0.00088 + 20 4PZ 0.35036 -0.19189 0.37526 + 21 5PX -0.65460 -0.32817 -0.65397 + 22 5PY 0.14015 1.07688 -0.09355 + 23 5PZ 0.43045 -0.32942 0.79199 + 24 6D 0 0.59860 -0.45128 0.72021 + 25 6D+1 -0.03554 0.26309 0.03046 + 26 6D-1 -0.28546 0.39340 -0.49789 + 27 6D+2 -0.40182 -0.84646 -0.59657 + 28 6D-2 0.67332 0.12390 0.30806 + 29 3 H 1S -0.69289 -0.71513 0.99116 + 30 2S -0.19605 -0.25715 0.33947 + 31 3PX 0.03172 0.17467 -0.17760 + 32 3PY 0.26532 0.13216 -0.18720 + 33 3PZ 0.50054 0.50575 -0.62430 + 34 4 H 1S 0.98760 -0.68708 -0.96444 + 35 2S 0.26368 -0.28601 -0.31907 + 36 3PX 0.74109 -0.47643 -0.62734 + 37 3PY -0.01480 0.20492 0.28984 + 38 3PZ 0.18497 -0.15078 -0.10267 + 39 5 H 1S -0.69289 0.71513 -0.99116 + 40 2S -0.19605 0.25715 -0.33947 + 41 3PX -0.03172 0.17467 -0.17760 + 42 3PY -0.26532 0.13216 -0.18720 + 43 3PZ 0.50054 -0.50575 0.62430 + 44 6 H 1S 0.98760 0.68708 0.96444 + 45 2S 0.26368 0.28601 0.31907 + 46 3PX -0.74109 -0.47643 -0.62734 + 47 3PY 0.01480 0.20492 0.28984 + 48 3PZ 0.18497 0.15078 0.10267 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03598 + 2 2S -0.07238 0.19047 + 3 3S -0.08234 0.16767 0.17183 + 4 4PX -0.01354 0.03035 0.08656 0.25807 + 5 4PY -0.00890 0.01923 0.02816 0.02414 0.18886 + 6 4PZ 0.01514 -0.03584 -0.08941 -0.05024 -0.02562 + 7 5PX -0.01845 0.04388 0.08457 0.16861 0.03263 + 8 5PY -0.00738 0.02009 0.03400 0.03612 0.10846 + 9 5PZ 0.01883 -0.04632 -0.08651 -0.07284 -0.03877 + 10 6D 0 0.00085 -0.00155 -0.00189 0.00549 0.00718 + 11 6D+1 -0.00065 0.00175 0.00347 0.00558 0.00221 + 12 6D-1 -0.00010 0.00055 0.00130 0.00360 0.00574 + 13 6D+2 0.00122 -0.00184 -0.00280 -0.00899 0.01232 + 14 6D-2 0.00039 -0.00119 -0.00134 -0.00038 -0.00370 + 15 2 N 1S 0.00243 -0.00294 0.00129 -0.00052 0.02441 + 16 2S -0.00294 0.00115 -0.00445 -0.00124 -0.05330 + 17 3S 0.00129 -0.00445 -0.00345 0.01276 -0.03996 + 18 4PX 0.00052 0.00124 -0.01276 -0.00852 -0.00294 + 19 4PY -0.02441 0.05330 0.03996 -0.00294 -0.16067 + 20 4PZ -0.00225 0.00522 0.00644 -0.00103 -0.00650 + 21 5PX 0.00010 0.00135 -0.00905 -0.01700 -0.00965 + 22 5PY -0.01117 0.02633 0.02055 -0.00081 -0.08938 + 23 5PZ -0.00486 0.01227 0.01146 -0.00389 -0.01291 + 24 6D 0 0.00194 -0.00383 -0.00208 0.00172 0.00627 + 25 6D+1 -0.00021 0.00046 0.00014 0.00002 -0.00115 + 26 6D-1 -0.00014 0.00010 -0.00264 -0.00291 -0.00555 + 27 6D+2 0.00407 -0.00818 -0.00751 -0.00170 0.01018 + 28 6D-2 -0.00105 0.00238 0.00441 0.00975 -0.00195 + 29 3 H 1S -0.03214 0.06492 0.03078 0.04414 0.06125 + 30 2S 0.00005 -0.00018 -0.00667 0.01884 0.01937 + 31 3PX 0.00147 -0.00257 0.00153 0.00993 -0.00095 + 32 3PY 0.00208 -0.00391 -0.00172 -0.00098 0.00250 + 33 3PZ 0.00660 -0.01244 -0.00957 -0.00565 -0.00775 + 34 4 H 1S -0.03332 0.06998 0.02924 -0.17447 0.04651 + 35 2S -0.00033 0.00178 -0.00646 -0.05201 0.01646 + 36 3PX -0.00682 0.01303 0.00942 -0.01142 0.00647 + 37 3PY 0.00130 -0.00246 -0.00075 0.00677 0.00321 + 38 3PZ -0.00132 0.00227 -0.00180 -0.00864 0.00076 + 39 5 H 1S 0.00231 -0.00749 0.00525 0.01668 0.03443 + 40 2S -0.00096 0.00248 0.01086 0.01435 0.02077 + 41 3PX 0.00004 -0.00012 -0.00070 -0.00098 0.00032 + 42 3PY 0.00001 -0.00012 -0.00053 -0.00067 -0.00403 + 43 3PZ -0.00046 0.00144 0.00116 -0.00012 -0.00238 + 44 6 H 1S 0.00801 -0.01854 -0.03456 -0.02792 0.01808 + 45 2S 0.00285 -0.00556 -0.01109 -0.01442 0.01491 + 46 3PX -0.00040 0.00109 0.00178 -0.00052 -0.00155 + 47 3PY -0.00015 0.00043 0.00020 0.00064 -0.00370 + 48 3PZ 0.00011 -0.00033 -0.00058 -0.00053 0.00015 + 6 7 8 9 10 + 6 4PZ 0.26314 + 7 5PX -0.07382 0.12017 + 8 5PY -0.04710 0.03789 0.06778 + 9 5PZ 0.17614 -0.07700 -0.04660 0.12823 + 10 6D 0 0.01032 0.00219 0.00306 0.00507 0.00099 + 11 6D+1 -0.00480 0.00439 0.00213 -0.00413 0.00000 + 12 6D-1 -0.00021 0.00270 0.00316 -0.00079 0.00035 + 13 6D+2 -0.00150 -0.00474 0.00623 -0.00073 0.00025 + 14 6D-2 0.00359 -0.00067 -0.00255 0.00270 0.00007 + 15 2 N 1S -0.00225 -0.00010 0.01117 -0.00486 0.00194 + 16 2S 0.00522 -0.00135 -0.02633 0.01227 -0.00383 + 17 3S 0.00644 0.00905 -0.02055 0.01146 -0.00208 + 18 4PX 0.00103 -0.01700 -0.00081 0.00389 -0.00172 + 19 4PY 0.00650 -0.00965 -0.08938 0.01291 -0.00627 + 20 4PZ -0.00835 0.00027 0.00416 -0.01682 -0.00122 + 21 5PX -0.00027 -0.01835 -0.00493 0.00194 -0.00159 + 22 5PY -0.00416 -0.00493 -0.04809 0.00130 -0.00392 + 23 5PZ -0.01682 -0.00194 -0.00130 -0.01744 -0.00181 + 24 6D 0 -0.00122 0.00159 0.00392 -0.00181 0.00029 + 25 6D+1 0.00018 -0.00028 -0.00054 0.00002 -0.00006 + 26 6D-1 0.01024 -0.00378 -0.00440 0.00729 0.00018 + 27 6D+2 0.00082 -0.00170 0.00528 0.00080 0.00041 + 28 6D-2 -0.00261 0.00638 -0.00006 -0.00322 0.00006 + 29 3 H 1S 0.16997 0.01328 0.01840 0.08824 0.01140 + 30 2S 0.05759 0.00489 0.00507 0.03207 0.00410 + 31 3PX -0.00842 0.00696 0.00101 -0.00632 -0.00014 + 32 3PY -0.00859 0.00045 0.00217 -0.00498 -0.00030 + 33 3PZ -0.00953 -0.00381 -0.00383 -0.00318 -0.00083 + 34 4 H 1S -0.04086 -0.09096 0.02037 -0.01184 -0.00547 + 35 2S -0.01563 -0.02861 0.00761 -0.00401 -0.00159 + 36 3PX -0.00527 -0.00440 0.00365 -0.00349 -0.00040 + 37 3PY 0.00060 0.00396 0.00213 -0.00068 0.00035 + 38 3PZ 0.01002 -0.00644 -0.00123 0.00719 0.00025 + 39 5 H 1S -0.02977 0.02049 0.03002 -0.03088 -0.00048 + 40 2S -0.02282 0.01504 0.01668 -0.02130 0.00008 + 41 3PX -0.00045 -0.00085 0.00051 -0.00033 -0.00015 + 42 3PY 0.00155 -0.00074 -0.00211 0.00107 -0.00016 + 43 3PZ -0.00043 -0.00055 -0.00187 0.00018 0.00001 + 44 6 H 1S 0.01534 -0.02698 0.00758 0.01976 -0.00108 + 45 2S 0.00494 -0.01143 0.00651 0.00598 0.00013 + 46 3PX -0.00016 0.00009 -0.00110 -0.00065 0.00013 + 47 3PY -0.00083 0.00002 -0.00185 -0.00012 -0.00024 + 48 3PZ -0.00105 -0.00046 0.00054 -0.00083 -0.00016 + 11 12 13 14 15 + 11 6D+1 0.00019 + 12 6D-1 0.00012 0.00060 + 13 6D+2 -0.00006 0.00020 0.00139 + 14 6D-2 -0.00009 0.00003 -0.00033 0.00049 + 15 2 N 1S 0.00021 0.00014 0.00407 -0.00105 1.03598 + 16 2S -0.00046 -0.00010 -0.00818 0.00238 -0.07238 + 17 3S -0.00014 0.00264 -0.00751 0.00441 -0.08234 + 18 4PX 0.00002 -0.00291 0.00170 -0.00975 0.01354 + 19 4PY -0.00115 -0.00555 -0.01018 0.00195 0.00890 + 20 4PZ -0.00018 -0.01024 0.00082 -0.00261 0.01514 + 21 5PX -0.00028 -0.00378 0.00170 -0.00638 0.01845 + 22 5PY -0.00054 -0.00440 -0.00528 0.00006 0.00738 + 23 5PZ -0.00002 -0.00729 0.00080 -0.00322 0.01883 + 24 6D 0 0.00006 -0.00018 0.00041 0.00006 0.00085 + 25 6D+1 -0.00001 -0.00023 -0.00002 -0.00020 0.00065 + 26 6D-1 -0.00023 -0.00018 -0.00030 0.00008 0.00010 + 27 6D+2 0.00002 0.00030 0.00087 -0.00050 0.00122 + 28 6D-2 0.00020 -0.00008 -0.00050 -0.00001 0.00039 + 29 3 H 1S -0.00089 0.00389 0.00006 0.00153 0.00231 + 30 2S -0.00030 0.00183 -0.00014 0.00096 -0.00096 + 31 3PX 0.00028 0.00005 -0.00038 -0.00003 -0.00004 + 32 3PY 0.00011 0.00009 0.00031 -0.00011 -0.00001 + 33 3PZ -0.00006 -0.00029 -0.00008 0.00004 -0.00046 + 34 4 H 1S -0.00201 -0.00154 0.01025 -0.00287 0.00801 + 35 2S -0.00058 -0.00043 0.00348 -0.00113 0.00285 + 36 3PX -0.00005 0.00002 0.00081 -0.00021 0.00040 + 37 3PY 0.00013 0.00014 -0.00004 -0.00006 0.00015 + 38 3PZ -0.00028 -0.00001 0.00030 0.00007 0.00011 + 39 5 H 1S 0.00070 -0.00517 0.00020 0.00027 -0.03214 + 40 2S 0.00064 -0.00142 0.00087 -0.00009 0.00005 + 41 3PX -0.00001 -0.00035 0.00004 -0.00041 -0.00147 + 42 3PY -0.00007 -0.00044 -0.00034 0.00011 -0.00208 + 43 3PZ 0.00001 0.00027 0.00016 -0.00016 0.00660 + 44 6 H 1S -0.00041 0.00116 0.00116 -0.00653 -0.03332 + 45 2S -0.00016 0.00068 0.00167 -0.00213 -0.00033 + 46 3PX -0.00003 -0.00021 0.00020 0.00043 0.00682 + 47 3PY 0.00001 -0.00010 -0.00030 -0.00019 -0.00130 + 48 3PZ 0.00000 -0.00041 0.00002 -0.00036 -0.00132 + 16 17 18 19 20 + 16 2S 0.19047 + 17 3S 0.16767 0.17183 + 18 4PX -0.03035 -0.08656 0.25807 + 19 4PY -0.01923 -0.02816 0.02414 0.18886 + 20 4PZ -0.03584 -0.08941 0.05024 0.02562 0.26314 + 21 5PX -0.04388 -0.08457 0.16861 0.03263 0.07382 + 22 5PY -0.02009 -0.03400 0.03612 0.10846 0.04710 + 23 5PZ -0.04632 -0.08651 0.07284 0.03877 0.17614 + 24 6D 0 -0.00155 -0.00189 -0.00549 -0.00718 0.01032 + 25 6D+1 -0.00175 -0.00347 0.00558 0.00221 0.00480 + 26 6D-1 -0.00055 -0.00130 0.00360 0.00574 0.00021 + 27 6D+2 -0.00184 -0.00280 0.00899 -0.01232 -0.00150 + 28 6D-2 -0.00119 -0.00134 0.00038 0.00370 0.00359 + 29 3 H 1S -0.00749 0.00525 -0.01668 -0.03443 -0.02977 + 30 2S 0.00248 0.01086 -0.01435 -0.02077 -0.02282 + 31 3PX 0.00012 0.00070 -0.00098 0.00032 0.00045 + 32 3PY 0.00012 0.00053 -0.00067 -0.00403 -0.00155 + 33 3PZ 0.00144 0.00116 0.00012 0.00238 -0.00043 + 34 4 H 1S -0.01854 -0.03456 0.02792 -0.01808 0.01534 + 35 2S -0.00556 -0.01109 0.01442 -0.01491 0.00494 + 36 3PX -0.00109 -0.00178 -0.00052 -0.00155 0.00016 + 37 3PY -0.00043 -0.00020 0.00064 -0.00370 0.00083 + 38 3PZ -0.00033 -0.00058 0.00053 -0.00015 -0.00105 + 39 5 H 1S 0.06492 0.03078 -0.04414 -0.06125 0.16997 + 40 2S -0.00018 -0.00667 -0.01884 -0.01937 0.05759 + 41 3PX 0.00257 -0.00153 0.00993 -0.00095 0.00842 + 42 3PY 0.00391 0.00172 -0.00098 0.00250 0.00859 + 43 3PZ -0.01244 -0.00957 0.00565 0.00775 -0.00953 + 44 6 H 1S 0.06998 0.02924 0.17447 -0.04651 -0.04086 + 45 2S 0.00178 -0.00646 0.05201 -0.01646 -0.01563 + 46 3PX -0.01303 -0.00942 -0.01142 0.00647 0.00527 + 47 3PY 0.00246 0.00075 0.00677 0.00321 -0.00060 + 48 3PZ 0.00227 -0.00180 0.00864 -0.00076 0.01002 + 21 22 23 24 25 + 21 5PX 0.12017 + 22 5PY 0.03789 0.06778 + 23 5PZ 0.07700 0.04660 0.12823 + 24 6D 0 -0.00219 -0.00306 0.00507 0.00099 + 25 6D+1 0.00439 0.00213 0.00413 0.00000 0.00019 + 26 6D-1 0.00270 0.00316 0.00079 -0.00035 0.00012 + 27 6D+2 0.00474 -0.00623 -0.00073 0.00025 0.00006 + 28 6D-2 0.00067 0.00255 0.00270 0.00007 0.00009 + 29 3 H 1S -0.02049 -0.03002 -0.03088 -0.00048 -0.00070 + 30 2S -0.01504 -0.01668 -0.02130 0.00008 -0.00064 + 31 3PX -0.00085 0.00051 0.00033 0.00015 -0.00001 + 32 3PY -0.00074 -0.00211 -0.00107 0.00016 -0.00007 + 33 3PZ 0.00055 0.00187 0.00018 0.00001 -0.00001 + 34 4 H 1S 0.02698 -0.00758 0.01976 -0.00108 0.00041 + 35 2S 0.01143 -0.00651 0.00598 0.00013 0.00016 + 36 3PX 0.00009 -0.00110 0.00065 -0.00013 -0.00003 + 37 3PY 0.00002 -0.00185 0.00012 0.00024 0.00001 + 38 3PZ 0.00046 -0.00054 -0.00083 -0.00016 0.00000 + 39 5 H 1S -0.01328 -0.01840 0.08824 0.01140 0.00089 + 40 2S -0.00489 -0.00507 0.03207 0.00410 0.00030 + 41 3PX 0.00696 0.00101 0.00632 0.00014 0.00028 + 42 3PY 0.00045 0.00217 0.00498 0.00030 0.00011 + 43 3PZ 0.00381 0.00383 -0.00318 -0.00083 0.00006 + 44 6 H 1S 0.09096 -0.02037 -0.01184 -0.00547 0.00201 + 45 2S 0.02861 -0.00761 -0.00401 -0.00159 0.00058 + 46 3PX -0.00440 0.00365 0.00349 0.00040 -0.00005 + 47 3PY 0.00396 0.00213 0.00068 -0.00035 0.00013 + 48 3PZ 0.00644 0.00123 0.00719 0.00025 0.00028 + 26 27 28 29 30 + 26 6D-1 0.00060 + 27 6D+2 -0.00020 0.00139 + 28 6D-2 -0.00003 -0.00033 0.00049 + 29 3 H 1S 0.00517 0.00020 0.00027 0.19506 + 30 2S 0.00142 0.00087 -0.00009 0.05871 0.02099 + 31 3PX -0.00035 -0.00004 0.00041 -0.00560 -0.00121 + 32 3PY -0.00044 0.00034 -0.00011 -0.00752 -0.00190 + 33 3PZ -0.00027 0.00016 -0.00016 -0.01670 -0.00414 + 34 4 H 1S -0.00116 0.00116 -0.00653 -0.03039 -0.02424 + 35 2S -0.00068 0.00167 -0.00213 -0.01904 -0.00837 + 36 3PX -0.00021 -0.00020 -0.00043 0.00090 -0.00151 + 37 3PY -0.00010 0.00030 0.00019 0.00212 0.00114 + 38 3PZ 0.00041 0.00002 -0.00036 0.00702 0.00178 + 39 5 H 1S -0.00389 0.00006 0.00153 -0.02007 -0.00954 + 40 2S -0.00183 -0.00014 0.00096 -0.00954 -0.00466 + 41 3PX 0.00005 0.00038 0.00003 -0.00152 -0.00103 + 42 3PY 0.00009 -0.00031 0.00011 -0.00100 -0.00062 + 43 3PZ 0.00029 -0.00008 0.00004 -0.00035 -0.00027 + 44 6 H 1S 0.00154 0.01025 -0.00287 0.00136 0.00080 + 45 2S 0.00043 0.00348 -0.00113 0.00256 0.00064 + 46 3PX 0.00002 -0.00081 0.00021 -0.00053 -0.00051 + 47 3PY 0.00014 0.00004 0.00006 -0.00183 -0.00074 + 48 3PZ 0.00001 0.00030 0.00007 -0.00211 -0.00122 + 31 32 33 34 35 + 31 3PX 0.00068 + 32 3PY 0.00028 0.00048 + 33 3PZ 0.00045 0.00065 0.00178 + 34 4 H 1S -0.00741 0.00161 -0.00083 0.19240 + 35 2S -0.00170 0.00116 0.00114 0.05124 0.01583 + 36 3PX -0.00064 0.00002 -0.00063 0.01749 0.00398 + 37 3PY 0.00025 0.00002 -0.00013 -0.00558 -0.00128 + 38 3PZ -0.00067 -0.00034 -0.00054 0.00581 0.00121 + 39 5 H 1S 0.00152 0.00100 -0.00035 0.00136 0.00256 + 40 2S 0.00103 0.00062 -0.00027 0.00080 0.00064 + 41 3PX -0.00004 -0.00001 0.00001 0.00193 0.00089 + 42 3PY -0.00001 -0.00013 0.00006 -0.00080 -0.00034 + 43 3PZ -0.00001 -0.00006 0.00008 0.00033 -0.00011 + 44 6 H 1S -0.00193 0.00080 0.00033 0.02786 0.01562 + 45 2S -0.00089 0.00034 -0.00011 0.01562 0.00679 + 46 3PX 0.00004 -0.00011 0.00002 -0.00019 -0.00067 + 47 3PY 0.00006 -0.00003 0.00015 -0.00066 -0.00010 + 48 3PZ 0.00000 0.00000 0.00005 0.00153 0.00077 + 36 37 38 39 40 + 36 3PX 0.00192 + 37 3PY -0.00049 0.00030 + 38 3PZ 0.00051 -0.00021 0.00069 + 39 5 H 1S 0.00053 0.00183 -0.00211 0.19506 + 40 2S 0.00051 0.00074 -0.00122 0.05871 0.02099 + 41 3PX 0.00004 0.00006 0.00000 0.00560 0.00121 + 42 3PY -0.00011 -0.00003 0.00000 0.00752 0.00190 + 43 3PZ -0.00002 -0.00015 0.00005 -0.01670 -0.00414 + 44 6 H 1S 0.00019 0.00066 0.00153 -0.03039 -0.02424 + 45 2S 0.00067 0.00010 0.00077 -0.01904 -0.00837 + 46 3PX 0.00007 -0.00013 -0.00001 -0.00090 0.00151 + 47 3PY -0.00013 -0.00003 -0.00007 -0.00212 -0.00114 + 48 3PZ 0.00001 0.00007 -0.00005 0.00702 0.00178 + 41 42 43 44 45 + 41 3PX 0.00068 + 42 3PY 0.00028 0.00048 + 43 3PZ -0.00045 -0.00065 0.00178 + 44 6 H 1S 0.00741 -0.00161 -0.00083 0.19240 + 45 2S 0.00170 -0.00116 0.00114 0.05124 0.01583 + 46 3PX -0.00064 0.00002 0.00063 -0.01749 -0.00398 + 47 3PY 0.00025 0.00002 0.00013 0.00558 0.00128 + 48 3PZ 0.00067 0.00034 -0.00054 0.00581 0.00121 + 46 47 48 + 46 3PX 0.00192 + 47 3PY -0.00049 0.00030 + 48 3PZ -0.00051 0.00021 0.00069 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03598 + 2 2S -0.07238 0.19047 + 3 3S -0.08234 0.16767 0.17183 + 4 4PX -0.01354 0.03035 0.08656 0.25807 + 5 4PY -0.00890 0.01923 0.02816 0.02414 0.18886 + 6 4PZ 0.01514 -0.03584 -0.08941 -0.05024 -0.02562 + 7 5PX -0.01845 0.04388 0.08457 0.16861 0.03263 + 8 5PY -0.00738 0.02009 0.03400 0.03612 0.10846 + 9 5PZ 0.01883 -0.04632 -0.08651 -0.07284 -0.03877 + 10 6D 0 0.00085 -0.00155 -0.00189 0.00549 0.00718 + 11 6D+1 -0.00065 0.00175 0.00347 0.00558 0.00221 + 12 6D-1 -0.00010 0.00055 0.00130 0.00360 0.00574 + 13 6D+2 0.00122 -0.00184 -0.00280 -0.00899 0.01232 + 14 6D-2 0.00039 -0.00119 -0.00134 -0.00038 -0.00370 + 15 2 N 1S 0.00243 -0.00294 0.00129 -0.00052 0.02441 + 16 2S -0.00294 0.00115 -0.00445 -0.00124 -0.05330 + 17 3S 0.00129 -0.00445 -0.00345 0.01276 -0.03996 + 18 4PX 0.00052 0.00124 -0.01276 -0.00852 -0.00294 + 19 4PY -0.02441 0.05330 0.03996 -0.00294 -0.16067 + 20 4PZ -0.00225 0.00522 0.00644 -0.00103 -0.00650 + 21 5PX 0.00010 0.00135 -0.00905 -0.01700 -0.00965 + 22 5PY -0.01117 0.02633 0.02055 -0.00081 -0.08938 + 23 5PZ -0.00486 0.01227 0.01146 -0.00389 -0.01291 + 24 6D 0 0.00194 -0.00383 -0.00208 0.00172 0.00627 + 25 6D+1 -0.00021 0.00046 0.00014 0.00002 -0.00115 + 26 6D-1 -0.00014 0.00010 -0.00264 -0.00291 -0.00555 + 27 6D+2 0.00407 -0.00818 -0.00751 -0.00170 0.01018 + 28 6D-2 -0.00105 0.00238 0.00441 0.00975 -0.00195 + 29 3 H 1S -0.03214 0.06492 0.03078 0.04414 0.06125 + 30 2S 0.00005 -0.00018 -0.00667 0.01884 0.01937 + 31 3PX 0.00147 -0.00257 0.00153 0.00993 -0.00095 + 32 3PY 0.00208 -0.00391 -0.00172 -0.00098 0.00250 + 33 3PZ 0.00660 -0.01244 -0.00957 -0.00565 -0.00775 + 34 4 H 1S -0.03332 0.06998 0.02924 -0.17447 0.04651 + 35 2S -0.00033 0.00178 -0.00646 -0.05201 0.01646 + 36 3PX -0.00682 0.01303 0.00942 -0.01142 0.00647 + 37 3PY 0.00130 -0.00246 -0.00075 0.00677 0.00321 + 38 3PZ -0.00132 0.00227 -0.00180 -0.00864 0.00076 + 39 5 H 1S 0.00231 -0.00749 0.00525 0.01668 0.03443 + 40 2S -0.00096 0.00248 0.01086 0.01435 0.02077 + 41 3PX 0.00004 -0.00012 -0.00070 -0.00098 0.00032 + 42 3PY 0.00001 -0.00012 -0.00053 -0.00067 -0.00403 + 43 3PZ -0.00046 0.00144 0.00116 -0.00012 -0.00238 + 44 6 H 1S 0.00801 -0.01854 -0.03456 -0.02792 0.01808 + 45 2S 0.00285 -0.00556 -0.01109 -0.01442 0.01491 + 46 3PX -0.00040 0.00109 0.00178 -0.00052 -0.00155 + 47 3PY -0.00015 0.00043 0.00020 0.00064 -0.00370 + 48 3PZ 0.00011 -0.00033 -0.00058 -0.00053 0.00015 + 6 7 8 9 10 + 6 4PZ 0.26314 + 7 5PX -0.07382 0.12017 + 8 5PY -0.04710 0.03789 0.06778 + 9 5PZ 0.17614 -0.07700 -0.04660 0.12823 + 10 6D 0 0.01032 0.00219 0.00306 0.00507 0.00099 + 11 6D+1 -0.00480 0.00439 0.00213 -0.00413 0.00000 + 12 6D-1 -0.00021 0.00270 0.00316 -0.00079 0.00035 + 13 6D+2 -0.00150 -0.00474 0.00623 -0.00073 0.00025 + 14 6D-2 0.00359 -0.00067 -0.00255 0.00270 0.00007 + 15 2 N 1S -0.00225 -0.00010 0.01117 -0.00486 0.00194 + 16 2S 0.00522 -0.00135 -0.02633 0.01227 -0.00383 + 17 3S 0.00644 0.00905 -0.02055 0.01146 -0.00208 + 18 4PX 0.00103 -0.01700 -0.00081 0.00389 -0.00172 + 19 4PY 0.00650 -0.00965 -0.08938 0.01291 -0.00627 + 20 4PZ -0.00835 0.00027 0.00416 -0.01682 -0.00122 + 21 5PX -0.00027 -0.01835 -0.00493 0.00194 -0.00159 + 22 5PY -0.00416 -0.00493 -0.04809 0.00130 -0.00392 + 23 5PZ -0.01682 -0.00194 -0.00130 -0.01744 -0.00181 + 24 6D 0 -0.00122 0.00159 0.00392 -0.00181 0.00029 + 25 6D+1 0.00018 -0.00028 -0.00054 0.00002 -0.00006 + 26 6D-1 0.01024 -0.00378 -0.00440 0.00729 0.00018 + 27 6D+2 0.00082 -0.00170 0.00528 0.00080 0.00041 + 28 6D-2 -0.00261 0.00638 -0.00006 -0.00322 0.00006 + 29 3 H 1S 0.16997 0.01328 0.01840 0.08824 0.01140 + 30 2S 0.05759 0.00489 0.00507 0.03207 0.00410 + 31 3PX -0.00842 0.00696 0.00101 -0.00632 -0.00014 + 32 3PY -0.00859 0.00045 0.00217 -0.00498 -0.00030 + 33 3PZ -0.00953 -0.00381 -0.00383 -0.00318 -0.00083 + 34 4 H 1S -0.04086 -0.09096 0.02037 -0.01184 -0.00547 + 35 2S -0.01563 -0.02861 0.00761 -0.00401 -0.00159 + 36 3PX -0.00527 -0.00440 0.00365 -0.00349 -0.00040 + 37 3PY 0.00060 0.00396 0.00213 -0.00068 0.00035 + 38 3PZ 0.01002 -0.00644 -0.00123 0.00719 0.00025 + 39 5 H 1S -0.02977 0.02049 0.03002 -0.03088 -0.00048 + 40 2S -0.02282 0.01504 0.01668 -0.02130 0.00008 + 41 3PX -0.00045 -0.00085 0.00051 -0.00033 -0.00015 + 42 3PY 0.00155 -0.00074 -0.00211 0.00107 -0.00016 + 43 3PZ -0.00043 -0.00055 -0.00187 0.00018 0.00001 + 44 6 H 1S 0.01534 -0.02698 0.00758 0.01976 -0.00108 + 45 2S 0.00494 -0.01143 0.00651 0.00598 0.00013 + 46 3PX -0.00016 0.00009 -0.00110 -0.00065 0.00013 + 47 3PY -0.00083 0.00002 -0.00185 -0.00012 -0.00024 + 48 3PZ -0.00105 -0.00046 0.00054 -0.00083 -0.00016 + 11 12 13 14 15 + 11 6D+1 0.00019 + 12 6D-1 0.00012 0.00060 + 13 6D+2 -0.00006 0.00020 0.00139 + 14 6D-2 -0.00009 0.00003 -0.00033 0.00049 + 15 2 N 1S 0.00021 0.00014 0.00407 -0.00105 1.03598 + 16 2S -0.00046 -0.00010 -0.00818 0.00238 -0.07238 + 17 3S -0.00014 0.00264 -0.00751 0.00441 -0.08234 + 18 4PX 0.00002 -0.00291 0.00170 -0.00975 0.01354 + 19 4PY -0.00115 -0.00555 -0.01018 0.00195 0.00890 + 20 4PZ -0.00018 -0.01024 0.00082 -0.00261 0.01514 + 21 5PX -0.00028 -0.00378 0.00170 -0.00638 0.01845 + 22 5PY -0.00054 -0.00440 -0.00528 0.00006 0.00738 + 23 5PZ -0.00002 -0.00729 0.00080 -0.00322 0.01883 + 24 6D 0 0.00006 -0.00018 0.00041 0.00006 0.00085 + 25 6D+1 -0.00001 -0.00023 -0.00002 -0.00020 0.00065 + 26 6D-1 -0.00023 -0.00018 -0.00030 0.00008 0.00010 + 27 6D+2 0.00002 0.00030 0.00087 -0.00050 0.00122 + 28 6D-2 0.00020 -0.00008 -0.00050 -0.00001 0.00039 + 29 3 H 1S -0.00089 0.00389 0.00006 0.00153 0.00231 + 30 2S -0.00030 0.00183 -0.00014 0.00096 -0.00096 + 31 3PX 0.00028 0.00005 -0.00038 -0.00003 -0.00004 + 32 3PY 0.00011 0.00009 0.00031 -0.00011 -0.00001 + 33 3PZ -0.00006 -0.00029 -0.00008 0.00004 -0.00046 + 34 4 H 1S -0.00201 -0.00154 0.01025 -0.00287 0.00801 + 35 2S -0.00058 -0.00043 0.00348 -0.00113 0.00285 + 36 3PX -0.00005 0.00002 0.00081 -0.00021 0.00040 + 37 3PY 0.00013 0.00014 -0.00004 -0.00006 0.00015 + 38 3PZ -0.00028 -0.00001 0.00030 0.00007 0.00011 + 39 5 H 1S 0.00070 -0.00517 0.00020 0.00027 -0.03214 + 40 2S 0.00064 -0.00142 0.00087 -0.00009 0.00005 + 41 3PX -0.00001 -0.00035 0.00004 -0.00041 -0.00147 + 42 3PY -0.00007 -0.00044 -0.00034 0.00011 -0.00208 + 43 3PZ 0.00001 0.00027 0.00016 -0.00016 0.00660 + 44 6 H 1S -0.00041 0.00116 0.00116 -0.00653 -0.03332 + 45 2S -0.00016 0.00068 0.00167 -0.00213 -0.00033 + 46 3PX -0.00003 -0.00021 0.00020 0.00043 0.00682 + 47 3PY 0.00001 -0.00010 -0.00030 -0.00019 -0.00130 + 48 3PZ 0.00000 -0.00041 0.00002 -0.00036 -0.00132 + 16 17 18 19 20 + 16 2S 0.19047 + 17 3S 0.16767 0.17183 + 18 4PX -0.03035 -0.08656 0.25807 + 19 4PY -0.01923 -0.02816 0.02414 0.18886 + 20 4PZ -0.03584 -0.08941 0.05024 0.02562 0.26314 + 21 5PX -0.04388 -0.08457 0.16861 0.03263 0.07382 + 22 5PY -0.02009 -0.03400 0.03612 0.10846 0.04710 + 23 5PZ -0.04632 -0.08651 0.07284 0.03877 0.17614 + 24 6D 0 -0.00155 -0.00189 -0.00549 -0.00718 0.01032 + 25 6D+1 -0.00175 -0.00347 0.00558 0.00221 0.00480 + 26 6D-1 -0.00055 -0.00130 0.00360 0.00574 0.00021 + 27 6D+2 -0.00184 -0.00280 0.00899 -0.01232 -0.00150 + 28 6D-2 -0.00119 -0.00134 0.00038 0.00370 0.00359 + 29 3 H 1S -0.00749 0.00525 -0.01668 -0.03443 -0.02977 + 30 2S 0.00248 0.01086 -0.01435 -0.02077 -0.02282 + 31 3PX 0.00012 0.00070 -0.00098 0.00032 0.00045 + 32 3PY 0.00012 0.00053 -0.00067 -0.00403 -0.00155 + 33 3PZ 0.00144 0.00116 0.00012 0.00238 -0.00043 + 34 4 H 1S -0.01854 -0.03456 0.02792 -0.01808 0.01534 + 35 2S -0.00556 -0.01109 0.01442 -0.01491 0.00494 + 36 3PX -0.00109 -0.00178 -0.00052 -0.00155 0.00016 + 37 3PY -0.00043 -0.00020 0.00064 -0.00370 0.00083 + 38 3PZ -0.00033 -0.00058 0.00053 -0.00015 -0.00105 + 39 5 H 1S 0.06492 0.03078 -0.04414 -0.06125 0.16997 + 40 2S -0.00018 -0.00667 -0.01884 -0.01937 0.05759 + 41 3PX 0.00257 -0.00153 0.00993 -0.00095 0.00842 + 42 3PY 0.00391 0.00172 -0.00098 0.00250 0.00859 + 43 3PZ -0.01244 -0.00957 0.00565 0.00775 -0.00953 + 44 6 H 1S 0.06998 0.02924 0.17447 -0.04651 -0.04086 + 45 2S 0.00178 -0.00646 0.05201 -0.01646 -0.01563 + 46 3PX -0.01303 -0.00942 -0.01142 0.00647 0.00527 + 47 3PY 0.00246 0.00075 0.00677 0.00321 -0.00060 + 48 3PZ 0.00227 -0.00180 0.00864 -0.00076 0.01002 + 21 22 23 24 25 + 21 5PX 0.12017 + 22 5PY 0.03789 0.06778 + 23 5PZ 0.07700 0.04660 0.12823 + 24 6D 0 -0.00219 -0.00306 0.00507 0.00099 + 25 6D+1 0.00439 0.00213 0.00413 0.00000 0.00019 + 26 6D-1 0.00270 0.00316 0.00079 -0.00035 0.00012 + 27 6D+2 0.00474 -0.00623 -0.00073 0.00025 0.00006 + 28 6D-2 0.00067 0.00255 0.00270 0.00007 0.00009 + 29 3 H 1S -0.02049 -0.03002 -0.03088 -0.00048 -0.00070 + 30 2S -0.01504 -0.01668 -0.02130 0.00008 -0.00064 + 31 3PX -0.00085 0.00051 0.00033 0.00015 -0.00001 + 32 3PY -0.00074 -0.00211 -0.00107 0.00016 -0.00007 + 33 3PZ 0.00055 0.00187 0.00018 0.00001 -0.00001 + 34 4 H 1S 0.02698 -0.00758 0.01976 -0.00108 0.00041 + 35 2S 0.01143 -0.00651 0.00598 0.00013 0.00016 + 36 3PX 0.00009 -0.00110 0.00065 -0.00013 -0.00003 + 37 3PY 0.00002 -0.00185 0.00012 0.00024 0.00001 + 38 3PZ 0.00046 -0.00054 -0.00083 -0.00016 0.00000 + 39 5 H 1S -0.01328 -0.01840 0.08824 0.01140 0.00089 + 40 2S -0.00489 -0.00507 0.03207 0.00410 0.00030 + 41 3PX 0.00696 0.00101 0.00632 0.00014 0.00028 + 42 3PY 0.00045 0.00217 0.00498 0.00030 0.00011 + 43 3PZ 0.00381 0.00383 -0.00318 -0.00083 0.00006 + 44 6 H 1S 0.09096 -0.02037 -0.01184 -0.00547 0.00201 + 45 2S 0.02861 -0.00761 -0.00401 -0.00159 0.00058 + 46 3PX -0.00440 0.00365 0.00349 0.00040 -0.00005 + 47 3PY 0.00396 0.00213 0.00068 -0.00035 0.00013 + 48 3PZ 0.00644 0.00123 0.00719 0.00025 0.00028 + 26 27 28 29 30 + 26 6D-1 0.00060 + 27 6D+2 -0.00020 0.00139 + 28 6D-2 -0.00003 -0.00033 0.00049 + 29 3 H 1S 0.00517 0.00020 0.00027 0.19506 + 30 2S 0.00142 0.00087 -0.00009 0.05871 0.02099 + 31 3PX -0.00035 -0.00004 0.00041 -0.00560 -0.00121 + 32 3PY -0.00044 0.00034 -0.00011 -0.00752 -0.00190 + 33 3PZ -0.00027 0.00016 -0.00016 -0.01670 -0.00414 + 34 4 H 1S -0.00116 0.00116 -0.00653 -0.03039 -0.02424 + 35 2S -0.00068 0.00167 -0.00213 -0.01904 -0.00837 + 36 3PX -0.00021 -0.00020 -0.00043 0.00090 -0.00151 + 37 3PY -0.00010 0.00030 0.00019 0.00212 0.00114 + 38 3PZ 0.00041 0.00002 -0.00036 0.00702 0.00178 + 39 5 H 1S -0.00389 0.00006 0.00153 -0.02007 -0.00954 + 40 2S -0.00183 -0.00014 0.00096 -0.00954 -0.00466 + 41 3PX 0.00005 0.00038 0.00003 -0.00152 -0.00103 + 42 3PY 0.00009 -0.00031 0.00011 -0.00100 -0.00062 + 43 3PZ 0.00029 -0.00008 0.00004 -0.00035 -0.00027 + 44 6 H 1S 0.00154 0.01025 -0.00287 0.00136 0.00080 + 45 2S 0.00043 0.00348 -0.00113 0.00256 0.00064 + 46 3PX 0.00002 -0.00081 0.00021 -0.00053 -0.00051 + 47 3PY 0.00014 0.00004 0.00006 -0.00183 -0.00074 + 48 3PZ 0.00001 0.00030 0.00007 -0.00211 -0.00122 + 31 32 33 34 35 + 31 3PX 0.00068 + 32 3PY 0.00028 0.00048 + 33 3PZ 0.00045 0.00065 0.00178 + 34 4 H 1S -0.00741 0.00161 -0.00083 0.19240 + 35 2S -0.00170 0.00116 0.00114 0.05124 0.01583 + 36 3PX -0.00064 0.00002 -0.00063 0.01749 0.00398 + 37 3PY 0.00025 0.00002 -0.00013 -0.00558 -0.00128 + 38 3PZ -0.00067 -0.00034 -0.00054 0.00581 0.00121 + 39 5 H 1S 0.00152 0.00100 -0.00035 0.00136 0.00256 + 40 2S 0.00103 0.00062 -0.00027 0.00080 0.00064 + 41 3PX -0.00004 -0.00001 0.00001 0.00193 0.00089 + 42 3PY -0.00001 -0.00013 0.00006 -0.00080 -0.00034 + 43 3PZ -0.00001 -0.00006 0.00008 0.00033 -0.00011 + 44 6 H 1S -0.00193 0.00080 0.00033 0.02786 0.01562 + 45 2S -0.00089 0.00034 -0.00011 0.01562 0.00679 + 46 3PX 0.00004 -0.00011 0.00002 -0.00019 -0.00067 + 47 3PY 0.00006 -0.00003 0.00015 -0.00066 -0.00010 + 48 3PZ 0.00000 0.00000 0.00005 0.00153 0.00077 + 36 37 38 39 40 + 36 3PX 0.00192 + 37 3PY -0.00049 0.00030 + 38 3PZ 0.00051 -0.00021 0.00069 + 39 5 H 1S 0.00053 0.00183 -0.00211 0.19506 + 40 2S 0.00051 0.00074 -0.00122 0.05871 0.02099 + 41 3PX 0.00004 0.00006 0.00000 0.00560 0.00121 + 42 3PY -0.00011 -0.00003 0.00000 0.00752 0.00190 + 43 3PZ -0.00002 -0.00015 0.00005 -0.01670 -0.00414 + 44 6 H 1S 0.00019 0.00066 0.00153 -0.03039 -0.02424 + 45 2S 0.00067 0.00010 0.00077 -0.01904 -0.00837 + 46 3PX 0.00007 -0.00013 -0.00001 -0.00090 0.00151 + 47 3PY -0.00013 -0.00003 -0.00007 -0.00212 -0.00114 + 48 3PZ 0.00001 0.00007 -0.00005 0.00702 0.00178 + 41 42 43 44 45 + 41 3PX 0.00068 + 42 3PY 0.00028 0.00048 + 43 3PZ -0.00045 -0.00065 0.00178 + 44 6 H 1S 0.00741 -0.00161 -0.00083 0.19240 + 45 2S 0.00170 -0.00116 0.00114 0.05124 0.01583 + 46 3PX -0.00064 0.00002 0.00063 -0.01749 -0.00398 + 47 3PY 0.00025 0.00002 0.00013 0.00558 0.00128 + 48 3PZ 0.00067 0.00034 -0.00054 0.00581 0.00121 + 46 47 48 + 46 3PX 0.00192 + 47 3PY -0.00049 0.00030 + 48 3PZ -0.00051 0.00021 0.00069 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07195 + 2 2S -0.03133 0.38093 + 3 3S -0.02993 0.26668 0.34366 + 4 4PX 0.00000 0.00000 0.00000 0.51613 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.37771 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.17609 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11326 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00002 0.00009 0.00000 -0.00036 + 16 2S -0.00002 0.00017 -0.00202 0.00000 0.01242 + 17 3S 0.00009 -0.00202 -0.00301 0.00000 0.01467 + 18 4PX 0.00000 0.00000 0.00000 -0.00056 0.00000 + 19 4PY -0.00036 0.01242 0.01467 0.00000 0.05492 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00489 0.00000 + 22 5PY -0.00206 0.02352 0.02337 0.00000 0.04046 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00004 0.00072 0.00027 0.00000 0.00152 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00016 0.00268 0.00171 0.00000 0.00428 + 28 6D-2 0.00000 0.00000 0.00000 0.00195 0.00000 + 29 3 H 1S -0.00328 0.04114 0.02979 0.00641 0.01474 + 30 2S 0.00001 -0.00014 -0.00929 0.00120 0.00205 + 31 3PX -0.00007 0.00050 -0.00022 0.00347 0.00009 + 32 3PY -0.00016 0.00125 0.00041 0.00010 0.00061 + 33 3PZ -0.00122 0.00976 0.00555 0.00139 0.00315 + 34 4 H 1S -0.00345 0.04472 0.02843 0.10725 0.00884 + 35 2S -0.00005 0.00146 -0.00901 0.01396 0.00137 + 36 3PX -0.00133 0.01065 0.00567 0.00752 0.00215 + 37 3PY -0.00008 0.00062 0.00014 0.00225 0.00100 + 38 3PZ -0.00006 0.00041 -0.00024 0.00203 0.00006 + 39 5 H 1S 0.00000 -0.00020 0.00090 -0.00008 -0.00128 + 40 2S -0.00004 0.00063 0.00622 -0.00028 -0.00320 + 41 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 42 3PY 0.00000 0.00000 -0.00009 0.00000 0.00017 + 43 3PZ 0.00000 -0.00002 -0.00010 0.00000 -0.00006 + 44 6 H 1S 0.00001 -0.00062 -0.00679 -0.00070 -0.00083 + 45 2S 0.00013 -0.00154 -0.00681 -0.00128 -0.00241 + 46 3PX 0.00000 -0.00002 -0.00018 0.00001 -0.00005 + 47 3PY 0.00000 0.00002 0.00004 0.00002 0.00019 + 48 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.52629 + 7 5PX 0.00000 0.24033 + 8 5PY 0.00000 0.00000 0.13557 + 9 5PZ 0.18394 0.00000 0.00000 0.25647 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00197 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 -0.00206 0.00000 -0.00004 + 16 2S 0.00000 0.00000 0.02352 0.00000 0.00072 + 17 3S 0.00000 0.00000 0.02337 0.00000 0.00027 + 18 4PX 0.00000 -0.00489 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04046 0.00000 0.00152 + 20 4PZ -0.00055 0.00000 0.00000 -0.00484 0.00000 + 21 5PX 0.00000 -0.01640 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.02626 0.00000 0.00021 + 23 5PZ -0.00484 0.00000 0.00000 -0.01559 0.00000 + 24 6D 0 0.00000 0.00000 0.00021 0.00000 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00205 0.00000 0.00000 0.00255 0.00000 + 27 6D+2 0.00000 0.00000 0.00050 0.00000 0.00007 + 28 6D-2 0.00000 0.00223 0.00000 0.00000 0.00000 + 29 3 H 1S 0.10025 0.00359 0.00825 0.09699 0.00518 + 30 2S 0.01493 0.00099 0.00169 0.02624 0.00026 + 31 3PX 0.00206 0.00457 -0.00007 0.00111 0.00004 + 32 3PY 0.00349 -0.00003 0.00126 0.00144 0.00015 + 33 3PZ 0.00559 0.00067 0.00111 0.00003 0.00002 + 34 4 H 1S 0.00551 0.10363 0.00717 0.00296 0.00151 + 35 2S 0.00092 0.02421 0.00199 0.00074 0.00006 + 36 3PX 0.00124 0.00025 0.00086 0.00058 0.00004 + 37 3PY 0.00004 0.00093 0.00135 -0.00003 0.00001 + 38 3PZ 0.00364 0.00107 -0.00006 0.00480 -0.00008 + 39 5 H 1S -0.00056 -0.00100 -0.01176 -0.00614 0.00001 + 40 2S -0.00178 -0.00126 -0.01116 -0.00724 0.00000 + 41 3PX 0.00000 -0.00008 -0.00003 -0.00001 0.00000 + 42 3PY 0.00004 0.00004 0.00066 0.00023 0.00000 + 43 3PZ 0.00000 -0.00001 -0.00040 0.00000 0.00000 + 44 6 H 1S -0.00008 -0.00631 -0.00323 -0.00101 0.00005 + 45 2S -0.00010 -0.00429 -0.00446 -0.00049 -0.00001 + 46 3PX 0.00000 0.00000 -0.00027 -0.00002 0.00000 + 47 3PY 0.00001 0.00001 0.00059 0.00001 0.00001 + 48 3PZ -0.00001 -0.00001 -0.00003 -0.00010 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00038 + 12 6D-1 0.00000 0.00119 + 13 6D+2 0.00000 0.00000 0.00279 + 14 6D-2 0.00000 0.00000 0.00000 0.00097 + 15 2 N 1S 0.00000 0.00000 -0.00016 0.00000 2.07195 + 16 2S 0.00000 0.00000 0.00268 0.00000 -0.03133 + 17 3S 0.00000 0.00000 0.00171 0.00000 -0.02993 + 18 4PX 0.00000 0.00000 0.00000 0.00195 0.00000 + 19 4PY 0.00000 0.00000 0.00428 0.00000 0.00000 + 20 4PZ 0.00000 0.00205 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00223 0.00000 + 22 5PY 0.00000 0.00000 0.00050 0.00000 0.00000 + 23 5PZ 0.00000 0.00255 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00035 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00020 0.00141 0.00000 0.00014 0.00000 + 30 2S -0.00001 0.00009 0.00000 0.00001 -0.00004 + 31 3PX 0.00017 -0.00001 -0.00007 -0.00001 0.00000 + 32 3PY -0.00002 0.00004 -0.00008 -0.00001 0.00000 + 33 3PZ 0.00001 0.00011 -0.00001 -0.00001 0.00000 + 34 4 H 1S -0.00042 0.00010 0.00443 0.00085 0.00001 + 35 2S -0.00002 0.00000 0.00021 0.00005 0.00013 + 36 3PX -0.00001 0.00000 0.00007 0.00007 0.00000 + 37 3PY -0.00002 -0.00002 0.00002 0.00004 0.00000 + 38 3PZ 0.00018 0.00000 0.00006 -0.00001 0.00000 + 39 5 H 1S 0.00000 0.00026 -0.00001 0.00000 -0.00328 + 40 2S -0.00001 0.00011 -0.00006 0.00000 0.00001 + 41 3PX 0.00000 0.00000 0.00000 0.00001 -0.00007 + 42 3PY 0.00000 0.00003 0.00002 0.00000 -0.00016 + 43 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00122 + 44 6 H 1S 0.00000 0.00002 -0.00005 0.00042 -0.00345 + 45 2S 0.00000 0.00001 -0.00009 0.00017 -0.00005 + 46 3PX 0.00000 0.00000 0.00001 0.00002 -0.00133 + 47 3PY 0.00000 0.00000 0.00001 0.00002 -0.00008 + 48 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00006 + 16 17 18 19 20 + 16 2S 0.38093 + 17 3S 0.26668 0.34366 + 18 4PX 0.00000 0.00000 0.51613 + 19 4PY 0.00000 0.00000 0.00000 0.37771 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52629 + 21 5PX 0.00000 0.00000 0.17609 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11326 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18394 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00020 0.00090 -0.00008 -0.00128 -0.00056 + 30 2S 0.00063 0.00622 -0.00028 -0.00320 -0.00178 + 31 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00009 0.00000 0.00017 0.00004 + 33 3PZ -0.00002 -0.00010 0.00000 -0.00006 0.00000 + 34 4 H 1S -0.00062 -0.00679 -0.00070 -0.00083 -0.00008 + 35 2S -0.00154 -0.00681 -0.00128 -0.00241 -0.00010 + 36 3PX -0.00002 -0.00018 0.00001 -0.00005 0.00000 + 37 3PY 0.00002 0.00004 0.00002 0.00019 0.00001 + 38 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 39 5 H 1S 0.04114 0.02979 0.00641 0.01474 0.10025 + 40 2S -0.00014 -0.00929 0.00120 0.00205 0.01493 + 41 3PX 0.00050 -0.00022 0.00347 0.00009 0.00206 + 42 3PY 0.00125 0.00041 0.00010 0.00061 0.00349 + 43 3PZ 0.00976 0.00555 0.00139 0.00315 0.00559 + 44 6 H 1S 0.04472 0.02843 0.10725 0.00884 0.00551 + 45 2S 0.00146 -0.00901 0.01396 0.00137 0.00092 + 46 3PX 0.01065 0.00567 0.00752 0.00215 0.00124 + 47 3PY 0.00062 0.00014 0.00225 0.00100 0.00004 + 48 3PZ 0.00041 -0.00024 0.00203 0.00006 0.00364 + 21 22 23 24 25 + 21 5PX 0.24033 + 22 5PY 0.00000 0.13557 + 23 5PZ 0.00000 0.00000 0.25647 + 24 6D 0 0.00000 0.00000 0.00000 0.00197 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00100 -0.01176 -0.00614 0.00001 0.00000 + 30 2S -0.00126 -0.01116 -0.00724 0.00000 -0.00001 + 31 3PX -0.00008 -0.00003 -0.00001 0.00000 0.00000 + 32 3PY 0.00004 0.00066 0.00023 0.00000 0.00000 + 33 3PZ -0.00001 -0.00040 0.00000 0.00000 0.00000 + 34 4 H 1S -0.00631 -0.00323 -0.00101 0.00005 0.00000 + 35 2S -0.00429 -0.00446 -0.00049 -0.00001 0.00000 + 36 3PX 0.00000 -0.00027 -0.00002 0.00000 0.00000 + 37 3PY 0.00001 0.00059 0.00001 0.00001 0.00000 + 38 3PZ -0.00001 -0.00003 -0.00010 0.00000 0.00000 + 39 5 H 1S 0.00359 0.00825 0.09699 0.00518 -0.00020 + 40 2S 0.00099 0.00169 0.02624 0.00026 -0.00001 + 41 3PX 0.00457 -0.00007 0.00111 0.00004 0.00017 + 42 3PY -0.00003 0.00126 0.00144 0.00015 -0.00002 + 43 3PZ 0.00067 0.00111 0.00003 0.00002 0.00001 + 44 6 H 1S 0.10363 0.00717 0.00296 0.00151 -0.00042 + 45 2S 0.02421 0.00199 0.00074 0.00006 -0.00002 + 46 3PX 0.00025 0.00086 0.00058 0.00004 -0.00001 + 47 3PY 0.00093 0.00135 -0.00003 0.00001 -0.00002 + 48 3PZ 0.00107 -0.00006 0.00480 -0.00008 0.00018 + 26 27 28 29 30 + 26 6D-1 0.00119 + 27 6D+2 0.00000 0.00279 + 28 6D-2 0.00000 0.00000 0.00097 + 29 3 H 1S 0.00026 -0.00001 0.00000 0.39012 + 30 2S 0.00011 -0.00006 0.00000 0.08042 0.04198 + 31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 32 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 33 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00002 -0.00005 0.00042 -0.00539 -0.01311 + 35 2S 0.00001 -0.00009 0.00017 -0.01030 -0.00938 + 36 3PX 0.00000 0.00001 0.00002 0.00015 -0.00036 + 37 3PY 0.00000 0.00001 0.00002 0.00003 0.00002 + 38 3PZ 0.00001 0.00000 0.00000 0.00114 0.00040 + 39 5 H 1S 0.00141 0.00000 0.00014 -0.00052 -0.00229 + 40 2S 0.00009 0.00000 0.00001 -0.00229 -0.00314 + 41 3PX -0.00001 -0.00007 -0.00001 -0.00001 -0.00004 + 42 3PY 0.00004 -0.00008 -0.00001 -0.00003 -0.00012 + 43 3PZ 0.00011 -0.00001 -0.00001 0.00000 0.00000 + 44 6 H 1S 0.00010 0.00443 0.00085 0.00001 0.00012 + 45 2S 0.00000 0.00021 0.00005 0.00040 0.00033 + 46 3PX 0.00000 0.00007 0.00007 0.00000 0.00002 + 47 3PY -0.00002 0.00002 0.00004 -0.00002 -0.00008 + 48 3PZ 0.00000 0.00006 -0.00001 -0.00001 -0.00007 + 31 32 33 34 35 + 31 3PX 0.00137 + 32 3PY 0.00000 0.00095 + 33 3PZ 0.00000 0.00000 0.00355 + 34 4 H 1S 0.00126 -0.00002 0.00014 0.38481 + 35 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167 + 36 3PX 0.00011 0.00000 0.00014 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000 + 39 5 H 1S -0.00001 -0.00003 0.00000 0.00001 0.00040 + 40 2S -0.00004 -0.00012 0.00000 0.00012 0.00033 + 41 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00003 + 42 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00004 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 44 6 H 1S -0.00001 -0.00001 0.00000 0.00008 0.00147 + 45 2S -0.00003 -0.00004 0.00001 0.00147 0.00254 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 3PX 0.00383 + 37 3PY 0.00000 0.00060 + 38 3PZ 0.00000 0.00000 0.00137 + 39 5 H 1S 0.00000 -0.00002 -0.00001 0.39012 + 40 2S 0.00002 -0.00008 -0.00007 0.08042 0.04198 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 0.00000 -0.00539 -0.01311 + 45 2S 0.00004 -0.00001 0.00000 -0.01030 -0.00938 + 46 3PX 0.00000 0.00000 0.00000 0.00015 -0.00036 + 47 3PY 0.00000 0.00000 0.00000 0.00003 0.00002 + 48 3PZ 0.00000 0.00000 0.00000 0.00114 0.00040 + 41 42 43 44 45 + 41 3PX 0.00137 + 42 3PY 0.00000 0.00095 + 43 3PZ 0.00000 0.00000 0.00355 + 44 6 H 1S 0.00126 -0.00002 0.00014 0.38481 + 45 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167 + 46 3PX 0.00011 0.00000 0.00014 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00383 + 47 3PY 0.00000 0.00060 + 48 3PZ 0.00000 0.00000 0.00137 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99856 0.99928 0.99928 0.00000 + 2 2S 0.76236 0.38118 0.38118 0.00000 + 3 3S 0.65991 0.32996 0.32996 0.00000 + 4 4PX 0.83199 0.41599 0.41599 0.00000 + 5 4PY 0.64548 0.32274 0.32274 0.00000 + 6 4PZ 0.84209 0.42104 0.42104 0.00000 + 7 5PX 0.52430 0.26215 0.26215 0.00000 + 8 5PY 0.35455 0.17727 0.17727 0.00000 + 9 5PZ 0.54262 0.27131 0.27131 0.00000 + 10 6D 0 0.01206 0.00603 0.00603 0.00000 + 11 6D+1 0.00005 0.00002 0.00002 0.00000 + 12 6D-1 0.00805 0.00403 0.00403 0.00000 + 13 6D+2 0.01669 0.00835 0.00835 0.00000 + 14 6D-2 0.00692 0.00346 0.00346 0.00000 + 15 2 N 1S 1.99856 0.99928 0.99928 0.00000 + 16 2S 0.76236 0.38118 0.38118 0.00000 + 17 3S 0.65991 0.32996 0.32996 0.00000 + 18 4PX 0.83199 0.41599 0.41599 0.00000 + 19 4PY 0.64548 0.32274 0.32274 0.00000 + 20 4PZ 0.84209 0.42104 0.42104 0.00000 + 21 5PX 0.52430 0.26215 0.26215 0.00000 + 22 5PY 0.35455 0.17727 0.17727 0.00000 + 23 5PZ 0.54262 0.27131 0.27131 0.00000 + 24 6D 0 0.01206 0.00603 0.00603 0.00000 + 25 6D+1 0.00005 0.00002 0.00002 0.00000 + 26 6D-1 0.00805 0.00403 0.00403 0.00000 + 27 6D+2 0.01669 0.00835 0.00835 0.00000 + 28 6D-2 0.00692 0.00346 0.00346 0.00000 + 29 3 H 1S 0.73826 0.36913 0.36913 0.00000 + 30 2S 0.11466 0.05733 0.05733 0.00000 + 31 3PX 0.01463 0.00731 0.00731 0.00000 + 32 3PY 0.01030 0.00515 0.00515 0.00000 + 33 3PZ 0.02924 0.01462 0.01462 0.00000 + 34 4 H 1S 0.73193 0.36596 0.36596 0.00000 + 35 2S 0.10173 0.05087 0.05087 0.00000 + 36 3PX 0.03118 0.01559 0.01559 0.00000 + 37 3PY 0.00771 0.00385 0.00385 0.00000 + 38 3PZ 0.01472 0.00736 0.00736 0.00000 + 39 5 H 1S 0.73826 0.36913 0.36913 0.00000 + 40 2S 0.11466 0.05733 0.05733 0.00000 + 41 3PX 0.01463 0.00731 0.00731 0.00000 + 42 3PY 0.01030 0.00515 0.00515 0.00000 + 43 3PZ 0.02924 0.01462 0.01462 0.00000 + 44 6 H 1S 0.73193 0.36596 0.36596 0.00000 + 45 2S 0.10173 0.05087 0.05087 0.00000 + 46 3PX 0.03118 0.01559 0.01559 0.00000 + 47 3PY 0.00771 0.00385 0.00385 0.00000 + 48 3PZ 0.01472 0.00736 0.00736 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.213771 0.287548 0.388645 0.393216 -0.037527 -0.040019 + 2 N 0.287548 6.213771 -0.037527 -0.040019 0.388645 0.393216 + 3 H 0.388645 -0.037527 0.598804 -0.034815 -0.008636 0.000626 + 4 H 0.393216 -0.040019 -0.034815 0.562642 0.000626 0.005620 + 5 H -0.037527 0.388645 -0.008636 0.000626 0.598804 -0.034815 + 6 H -0.040019 0.393216 0.000626 0.005620 -0.034815 0.562642 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.205634 0.000000 + 2 N -0.205634 0.000000 + 3 H 0.092903 0.000000 + 4 H 0.112730 0.000000 + 5 H 0.092903 0.000000 + 6 H 0.112730 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 82.1460 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.1320 Tot= 2.1320 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.8902 YY= -12.7301 ZZ= -12.6853 + XY= -2.6151 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5450 YY= -0.2949 ZZ= -0.2501 + XY= -2.6151 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9124 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1737 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.3818 XYZ= 1.9660 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.3269 YYYY= -59.8046 ZZZZ= -16.4361 XXXY= -0.9111 + XXXZ= 0.0000 YYYX= -1.1122 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.6686 XXZZ= -5.7211 YYZZ= -12.1951 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7402 + N-N= 4.147300574520D+01 E-N=-3.441321377049D+02 KE= 1.110180705472D+02 + Symmetry A KE= 5.705632286251D+01 + Symmetry B KE= 5.396174768467D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.565560 22.124939 + 2 O -15.565117 22.128130 + 3 O -1.245073 1.852298 + 4 O -1.001398 1.851344 + 5 O -0.664187 1.311426 + 6 O -0.656251 1.288992 + 7 O -0.593025 1.541015 + 8 O -0.407438 1.712408 + 9 O -0.403975 1.698484 + 10 V 0.184295 0.694456 + 11 V 0.216814 0.812358 + 12 V 0.261394 0.687386 + 13 V 0.270878 0.692166 + 14 V 0.446463 2.070049 + 15 V 0.757547 1.671889 + 16 V 0.768401 1.836978 + 17 V 0.840326 1.907750 + 18 V 0.859136 2.402826 + 19 V 0.939230 2.352200 + 20 V 1.013899 2.588718 + 21 V 1.037284 2.483909 + 22 V 1.066307 2.646072 + 23 V 1.100733 2.822311 + 24 V 1.122240 2.516133 + 25 V 1.330273 2.027609 + 26 V 1.331194 1.911079 + 27 V 1.375286 2.330676 + 28 V 1.475340 2.308175 + 29 V 1.728249 2.279012 + 30 V 1.740654 2.258116 + 31 V 1.873300 2.468222 + 32 V 1.938551 2.376855 + 33 V 2.011887 2.697057 + 34 V 2.155741 2.738388 + 35 V 2.206781 3.115221 + 36 V 2.262308 3.276985 + 37 V 2.303661 3.477868 + 38 V 2.355173 3.606613 + 39 V 2.425655 3.506399 + 40 V 2.570169 3.517681 + 41 V 2.691567 3.728628 + 42 V 2.792965 3.896032 + 43 V 2.977818 3.940340 + 44 V 3.046674 4.061748 + 45 V 3.097261 4.613229 + 46 V 3.278956 4.762355 + 47 V 3.297387 4.771813 + 48 V 3.449875 4.986585 + Total kinetic energy from orbitals= 1.110180705472D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4N2\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1 + .01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213, + 1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.79 + 854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.18 + 60522\MP2=-111.5366477\MP3=-111.5572412\PUHF=-111.1860522\PMP2-0=-111. + 5366477\MP4SDQ=-111.5611044\CCSD=-111.5616989\CCSD(T)=-111.5705024\RMS + D=1.465e-09\PG=C02 [X(H4N2)]\\@ + + + IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS + AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL + CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. + + -- C. A. COULSON, 1951 + Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds. + File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:44 2019. diff --git a/Ref/Molecules/g09/NH.inp b/Ref/Molecules/g09/NH.inp deleted file mode 100644 index e53d66a..0000000 --- a/Ref/Molecules/g09/NH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -N -H,1,RNH - -RNH=1.0447328 diff --git a/Ref/Molecules/g09/NH.out b/Ref/Molecules/g09/NH.out new file mode 100644 index 0000000..bdba401 --- /dev/null +++ b/Ref/Molecules/g09/NH.out @@ -0,0 +1,949 @@ + Entering Gaussian System, Link 0=g09 + Input=NH.inp + Output=NH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39990.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39991. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + N + H 1 RNH + Variables: + RNH 1.04473 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 1 + AtmWgt= 14.0030740 1.0078250 + NucSpn= 2 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 2.7928460 + AtZNuc= 7.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.044733 + --------------------------------------------------------------------- + Stoichiometry HN(3) + Framework group C*V[C*(HN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.130592 + 2 1 0 0.000000 0.000000 -0.914141 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 + Leave Link 202 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.246782359255 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.246782359255 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.246782359255 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.727476514787 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.727476514787 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.727476514787 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 3.5456343097 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 9.67D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.8328927127313 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.9526876666317 + DIIS: error= 3.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.9526876666317 IErMin= 1 ErrMin= 3.19D-02 + ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 1.75D-02 + IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.309 Goal= None Shift= 0.000 + GapD= 0.309 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.90D-03 MaxDP=3.62D-02 OVMax= 2.96D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.9556865630105 Delta-E= -0.002998896379 Rises=F Damp=T + DIIS: error= 1.75D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.9556865630105 IErMin= 2 ErrMin= 1.75D-02 + ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 1.75D-02 + IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 + Coeff-Com: -0.104D+01 0.204D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.856D+00 0.186D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.93D-03 MaxDP=2.07D-02 DE=-3.00D-03 OVMax= 1.04D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -54.9593394745026 Delta-E= -0.003652911492 Rises=F Damp=F + DIIS: error= 1.62D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.9593394745026 IErMin= 3 ErrMin= 1.62D-03 + ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 4.93D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 + Coeff-Com: -0.142D+00 0.227D+00 0.915D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.139D+00 0.223D+00 0.916D+00 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=3.78D-04 MaxDP=4.29D-03 DE=-3.65D-03 OVMax= 4.70D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -54.9594186332545 Delta-E= -0.000079158752 Rises=F Damp=F + DIIS: error= 4.75D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.9594186332545 IErMin= 4 ErrMin= 4.75D-04 + ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 5.67D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 + Coeff-Com: 0.121D+00-0.229D+00-0.238D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.121D+00-0.228D+00-0.237D+00 0.134D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.23D-04 MaxDP=2.09D-03 DE=-7.92D-05 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -54.9594290226650 Delta-E= -0.000010389410 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.9594290226650 IErMin= 5 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.85D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: 0.363D-01-0.671D-01-0.587D-01 0.353D+00 0.737D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.362D-01-0.670D-01-0.586D-01 0.352D+00 0.737D+00 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=1.19D-04 DE=-1.04D-05 OVMax= 1.47D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -54.9594292005545 Delta-E= -0.000000177889 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.9594292005545 IErMin= 6 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01 + Coeff: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=7.93D-05 DE=-1.78D-07 OVMax= 1.07D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -54.9594292309158 Delta-E= -0.000000030361 Rises=F Damp=F + DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.9594292309158 IErMin= 7 ErrMin= 2.39D-06 + ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 3.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00 + Coeff-Com: 0.110D+01 + Coeff: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00 + Coeff: 0.110D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=8.41D-06 DE=-3.04D-08 OVMax= 1.36D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -54.9594292312252 Delta-E= -0.000000000309 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.9594292312252 IErMin= 8 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01 + Coeff-Com: -0.110D+00 0.112D+01 + Coeff: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01 + Coeff: -0.110D+00 0.112D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=1.21D-06 DE=-3.09D-10 OVMax= 1.66D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -54.9594292312306 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.9594292312306 IErMin= 9 ErrMin= 2.46D-08 + ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 2.65D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02 + Coeff-Com: 0.200D-02-0.110D+00 0.111D+01 + Coeff: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02 + Coeff: 0.200D-02-0.110D+00 0.111D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=6.67D-09 MaxDP=5.42D-08 DE=-5.43D-12 OVMax= 4.50D-08 + + SCF Done: E(ROHF) = -54.9594292312 A.U. after 9 cycles + NFock= 9 Conv=0.67D-08 -V/T= 2.0007 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.491840535845D+01 PE=-1.365127814383D+02 EE= 2.308931253892D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 8.79D-05 + Largest core mixing into a valence orbital is 2.29D-05 + Largest valence mixing into a core orbital is 1.46D-04 + Largest core mixing into a valence orbital is 6.24D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 2 NVA= 14 NVB= 16 + Singles contribution to E2= -0.4232759118D-02 + Leave Link 801 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33383996 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33383996 + LASXX= 1396 LTotXX= 1396 LenRXX= 7560 + LTotAB= 1113 MaxLAS= 7560 LenRXY= 1113 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729569 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6288961371D-02 E2= -0.2223970658D-01 + alpha-beta T2 = 0.2376491865D-01 E2= -0.8148592299D-01 + beta-beta T2 = 0.8210685255D-03 E2= -0.2832375807D-02 + ANorm= 0.1016386773D+01 + E2 = -0.1107907645D+00 EUMP2 = -0.55070219995729D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.54959429231D+02 E(PMP2)= -0.55070219996D+02 + Leave Link 804 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18560462D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1013039D-02 conv= 1.00D-05. + RLE energy= -0.1091568089 + E3= -0.16893412D-01 EROMP3= -0.55087113408D+02 + E4(SDQ)= -0.22096342D-02 ROMP4(SDQ)= -0.55089323042D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10912975 E(Corr)= -55.068558978 + NORM(A)= 0.10158313D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0872629D-01 conv= 1.00D-05. + RLE energy= -0.1112514249 + DE(Corr)= -0.12575012 E(CORR)= -55.085179353 Delta=-1.66D-02 + NORM(A)= 0.10164737D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.8649627D-02 conv= 1.00D-05. + RLE energy= -0.1176741501 + DE(Corr)= -0.12616198 E(CORR)= -55.085591210 Delta=-4.12D-04 + NORM(A)= 0.10186940D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.6102773D-02 conv= 1.00D-05. + RLE energy= -0.1460098826 + DE(Corr)= -0.12758851 E(CORR)= -55.087017740 Delta=-1.43D-03 + NORM(A)= 0.10318770D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.0217215D-02 conv= 1.00D-05. + RLE energy= -0.1305968960 + DE(Corr)= -0.13373438 E(CORR)= -55.093163611 Delta=-6.15D-03 + NORM(A)= 0.10241021D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.6311499D-03 conv= 1.00D-05. + RLE energy= -0.1304646100 + DE(Corr)= -0.13045298 E(CORR)= -55.089882213 Delta= 3.28D-03 + NORM(A)= 0.10240782D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.4034319D-04 conv= 1.00D-05. + RLE energy= -0.1304366952 + DE(Corr)= -0.13044023 E(CORR)= -55.089869465 Delta= 1.27D-05 + NORM(A)= 0.10240612D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.8625514D-04 conv= 1.00D-05. + RLE energy= -0.1304327766 + DE(Corr)= -0.13043202 E(CORR)= -55.089861247 Delta= 8.22D-06 + NORM(A)= 0.10240586D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.7552085D-05 conv= 1.00D-05. + RLE energy= -0.1304307632 + DE(Corr)= -0.13043120 E(CORR)= -55.089860431 Delta= 8.17D-07 + NORM(A)= 0.10240575D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2180874D-05 conv= 1.00D-05. + RLE energy= -0.1304306262 + DE(Corr)= -0.13043064 E(CORR)= -55.089859874 Delta= 5.57D-07 + NORM(A)= 0.10240575D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.3631382D-06 conv= 1.00D-05. + RLE energy= -0.1304306456 + DE(Corr)= -0.13043066 E(CORR)= -55.089859892 Delta=-1.79D-08 + NORM(A)= 0.10240575D+01 + CI/CC converged in 11 iterations to DelEn=-1.79D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05 + Largest amplitude= 4.98D-02 + Time for triples= 1.33 seconds. + T4(CCSD)= -0.15782345D-02 + T5(CCSD)= -0.10421781D-04 + CCSD(T)= -0.55091448548D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899 + Alpha virt. eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656 + Alpha virt. eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827 + Alpha virt. eigenvalues -- 2.17965 2.43244 2.43244 3.12584 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899 + 1 1 N 1S 0.99750 -0.20003 -0.08814 0.00000 0.00000 + 2 2S 0.01457 0.43922 0.19166 0.00000 0.00000 + 3 3S -0.00357 0.42432 0.39212 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.65767 + 5 4PY 0.00000 0.00000 0.00000 0.65767 0.00000 + 6 4PZ -0.00209 -0.11419 0.47858 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.47584 + 8 5PY 0.00000 0.00000 0.00000 0.47584 0.00000 + 9 5PZ 0.00055 -0.02268 0.29836 0.00000 0.00000 + 10 6D 0 0.00070 0.00918 -0.02859 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02147 + 12 6D-1 0.00000 0.00000 0.00000 -0.02147 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00079 0.26667 -0.34739 0.00000 0.00000 + 16 2S 0.00097 0.03131 -0.12118 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02253 + 18 3PY 0.00000 0.00000 0.00000 0.02253 0.00000 + 19 3PZ -0.00115 0.04070 -0.02155 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656 + 1 1 N 1S 0.07354 0.03817 0.00000 0.00000 0.04264 + 2 2S -0.07318 -0.11161 0.00000 0.00000 -0.35960 + 3 3S -1.00153 0.02954 0.00000 0.00000 -0.23462 + 4 4PX 0.00000 0.00000 -0.96889 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.96889 0.00000 + 6 4PZ 0.24961 0.28115 0.00000 0.00000 -0.82738 + 7 5PX 0.00000 0.00000 1.07656 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 1.07656 0.00000 + 9 5PZ 0.61841 0.40164 0.00000 0.00000 1.39218 + 10 6D 0 -0.02650 0.17361 0.00000 0.00000 -0.03825 + 11 6D+1 0.00000 0.00000 0.00320 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00320 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.05184 1.27445 0.00000 0.00000 0.37144 + 16 2S 1.63831 -0.77364 0.00000 0.00000 0.49346 + 17 3PX 0.00000 0.00000 -0.02527 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 -0.02527 0.00000 + 19 3PZ 0.03470 -0.22238 0.00000 0.00000 0.26736 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827 + 1 1 N 1S 0.02176 0.00000 0.00000 0.00000 0.00000 + 2 2S -1.66360 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.58042 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 -0.06212 0.00000 0.00000 + 5 4PY 0.00000 -0.06212 0.00000 0.00000 0.00000 + 6 4PZ 0.10053 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.27597 0.00000 0.00000 + 8 5PY 0.00000 -0.27597 0.00000 0.00000 0.00000 + 9 5PZ -0.88367 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00614 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 -0.33827 0.00000 0.00000 + 12 6D-1 0.00000 -0.33827 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S -0.39496 0.00000 0.00000 0.00000 0.00000 + 16 2S -1.07091 0.00000 0.00000 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.86675 0.00000 0.00000 + 18 3PY 0.00000 0.86675 0.00000 0.00000 0.00000 + 19 3PZ -0.29932 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + V V V V + Eigenvalues -- 2.17965 2.43244 2.43244 3.12584 + 1 1 N 1S 0.01495 0.00000 0.00000 0.05773 + 2 2S -0.54871 0.00000 0.00000 -0.11058 + 3 3S -0.01648 0.00000 0.00000 -1.54905 + 4 4PX 0.00000 0.00000 -0.01232 0.00000 + 5 4PY 0.00000 -0.01232 0.00000 0.00000 + 6 4PZ 0.63244 0.00000 0.00000 0.68642 + 7 5PX 0.00000 0.00000 -0.24322 0.00000 + 8 5PY 0.00000 -0.24322 0.00000 0.00000 + 9 5PZ -0.18717 0.00000 0.00000 1.05051 + 10 6D 0 0.43677 0.00000 0.00000 -1.32854 + 11 6D+1 0.00000 0.00000 1.03556 0.00000 + 12 6D-1 0.00000 1.03556 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04403 0.00000 0.00000 1.72234 + 16 2S 0.25030 0.00000 0.00000 0.54438 + 17 3PX 0.00000 0.00000 0.76776 0.00000 + 18 3PY 0.00000 0.76776 0.00000 0.00000 + 19 3PZ 0.98569 0.00000 0.00000 1.36815 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04280 + 2 2S -0.09022 0.22986 + 3 3S -0.12301 0.26147 0.33382 + 4 4PX 0.00000 0.00000 0.00000 0.43253 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253 + 6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31295 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31295 + 9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000 + 10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01412 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01412 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000 + 16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.01482 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01482 + 19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24208 + 7 5PX 0.00000 0.22643 + 8 5PY 0.00000 0.00000 0.22643 + 9 5PZ 0.14538 0.00000 0.00000 0.08954 + 10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090 + 11 6D+1 0.00000 -0.01022 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01022 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238 + 16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375 + 17 3PX 0.00000 0.01072 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01072 0.00000 0.00000 + 19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099 + 11 12 13 14 15 + 11 6D+1 0.00046 + 12 6D-1 0.00000 0.00046 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.05045 + 17 3PX -0.00048 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00048 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834 + 16 17 18 19 + 16 2S 0.01567 + 17 3PX 0.00000 0.00051 + 18 3PY 0.00000 0.00000 0.00051 + 19 3PZ 0.00388 0.00000 0.00000 0.00212 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04280 + 2 2S -0.09022 0.22986 + 3 3S -0.12301 0.26147 0.33382 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000 + 10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000 + 16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24208 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.14538 0.00000 0.00000 0.08954 + 10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238 + 16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.05045 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834 + 16 17 18 19 + 16 2S 0.01567 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00388 0.00000 0.00000 0.00212 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08559 + 2 2S -0.03905 0.45972 + 3 3S -0.04471 0.41586 0.66764 + 4 4PX 0.00000 0.00000 0.00000 0.43253 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16341 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16341 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00221 0.03027 -0.02167 0.00000 0.00000 + 16 2S 0.00080 -0.00757 -0.04695 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00282 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00282 + 19 3PZ -0.00138 0.01145 0.00563 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.48416 + 7 5PX 0.00000 0.22643 + 8 5PY 0.00000 0.00000 0.22643 + 9 5PZ 0.15182 0.00000 0.00000 0.17907 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00180 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.12348 0.00000 0.00000 0.13301 0.00764 + 16 2S 0.01777 0.00000 0.00000 0.03375 0.00034 + 17 3PX 0.00000 0.00363 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00363 0.00000 0.00000 + 19 3PZ 0.01210 0.00000 0.00000 0.00154 0.00043 + 11 12 13 14 15 + 11 6D+1 0.00046 + 12 6D-1 0.00000 0.00046 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38359 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.06910 + 17 3PX 0.00018 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.03133 + 17 3PX 0.00000 0.00051 + 18 3PY 0.00000 0.00000 0.00051 + 19 3PZ 0.00000 0.00000 0.00000 0.00424 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99904 0.99952 0.99952 0.00000 + 2 2S 0.87068 0.43534 0.43534 0.00000 + 3 3S 0.97580 0.48790 0.48790 0.00000 + 4 4PX 0.59875 0.59875 0.00000 0.59875 + 5 4PY 0.59875 0.59875 0.00000 0.59875 + 6 4PZ 0.78932 0.39466 0.39466 0.00000 + 7 5PX 0.39347 0.39347 0.00000 0.39347 + 8 5PY 0.39347 0.39347 0.00000 0.39347 + 9 5PZ 0.49919 0.24960 0.24960 0.00000 + 10 6D 0 0.01021 0.00510 0.00510 0.00000 + 11 6D+1 0.00064 0.00064 0.00000 0.00064 + 12 6D-1 0.00064 0.00064 0.00000 0.00064 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72319 0.36159 0.36159 0.00000 + 16 2S 0.09856 0.04928 0.04928 0.00000 + 17 3PX 0.00714 0.00714 0.00000 0.00714 + 18 3PY 0.00714 0.00714 0.00000 0.00714 + 19 3PZ 0.03401 0.01700 0.01700 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.818300 0.311664 + 2 H 0.311664 0.558371 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 1.972462 0.013262 + 2 H 0.013262 0.001015 + Mulliken charges and spin densities: + 1 2 + 1 N -0.129965 1.985723 + 2 H 0.129965 0.014277 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 2.000000 + Electronic spatial extent (au): = 16.6535 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6409 Tot= 1.6409 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.0679 YY= -6.0679 ZZ= -5.6764 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1305 YY= -0.1305 ZZ= 0.2610 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1735 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3058 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3058 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8226 YYYY= -4.8226 ZZZZ= -7.9448 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6075 XXZZ= -2.3773 YYZZ= -2.3773 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.545634309682D+00 E-N=-1.365127814073D+02 KE= 5.491840535845D+01 + Symmetry A1 KE= 5.130872548119D+01 + Symmetry A2 KE= 2.810154492295D-51 + Symmetry B1 KE= 1.804839938631D+00 + Symmetry B2 KE= 1.804839938631D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.633719 22.146396 + 2 O -1.150071 1.931122 + 3 O -0.579062 1.576845 + 4 O -0.528990 1.804840 + 5 O -0.528990 1.804840 + 6 V 0.190409 0.713724 + 7 V 0.742539 1.852146 + 8 V 0.900029 2.677568 + 9 V 0.900029 2.677568 + 10 V 0.956559 2.509906 + 11 V 1.226417 2.724758 + 12 V 1.428357 1.984100 + 13 V 1.428357 1.984100 + 14 V 1.968265 2.859500 + 15 V 1.968265 2.859500 + 16 V 2.179650 3.396850 + 17 V 2.432441 3.177893 + 18 V 2.432441 3.177893 + 19 V 3.125843 4.600905 + Total kinetic energy from orbitals= 5.852808523571D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.120353 1.120353 -2.240706 + 2 Atom -0.106700 -0.106700 0.213399 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.2407 -86.419 -30.836 -28.826 0.0000 0.0000 1.0000 + 1 N(14) Bbb 1.1204 43.210 15.418 14.413 0.0000 1.0000 0.0000 + Bcc 1.1204 43.210 15.418 14.413 1.0000 0.0000 0.0000 + + Baa -0.1067 -56.930 -20.314 -18.990 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.1067 -56.930 -20.314 -18.990 0.0000 1.0000 0.0000 + Bcc 0.2134 113.860 40.628 37.980 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1N1(3)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ve + rsion=ES64L-G09RevD.01\State=3-SG\HF=-54.9594292\MP2=-55.07022\MP3=-55 + .0871134\PUHF=-54.9594292\PMP2-0=-55.07022\MP4SDQ=-55.089323\CCSD=-55. + 0898599\CCSD(T)=-55.0914485\RMSD=6.668e-09\PG=C*V [C*(H1N1)]\\@ + + + 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY + MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR + WISDOM, IN THE GRAVE, WHITHER THOU GOEST. + 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO + THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO + THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET + FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. + 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES + THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE + CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL + TIME, WHEN IT FALLETH SUDDENLY UPON THEM. + ECCLESIASTES 9 + Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:53 2019. diff --git a/Ref/Molecules/g09/NH2.out b/Ref/Molecules/g09/NH2.out new file mode 100644 index 0000000..1e35693 --- /dev/null +++ b/Ref/Molecules/g09/NH2.out @@ -0,0 +1,1121 @@ + Entering Gaussian System, Link 0=g09 + Input=NH2.inp + Output=NH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39992.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39993. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:53 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + H 1 RBH + H 1 RBH 2 HBH + Variables: + RBH 1.03128 + HBH 101.91771 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 14 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 + NucSpn= 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.031285 + 3 1 0 1.009056 0.000000 -0.212967 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 N 0.000000 + 2 H 1.031285 0.000000 + 3 H 1.031285 1.601985 0.000000 + Stoichiometry H2N(2) + Framework group C2V[C2(N),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.144352 + 2 1 0 0.000000 0.800992 -0.505232 + 3 1 0 0.000000 -0.800992 -0.505232 + --------------------------------------------------------------------- + Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 + Leave Link 202 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.272785701268 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.272785701268 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.272785701268 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 7.5140656681 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 5.74D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -55.5614375132800 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -55.5308745988067 + DIIS: error= 4.24D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -55.5308745988067 IErMin= 1 ErrMin= 4.24D-02 + ErrMax= 4.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 4.54D-02 + IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.262 Goal= None Shift= 0.000 + GapD= 0.262 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.37D-03 MaxDP=7.83D-02 OVMax= 8.32D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -55.5473602330056 Delta-E= -0.016485634199 Rises=F Damp=T + DIIS: error= 1.58D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -55.5473602330056 IErMin= 2 ErrMin= 1.58D-02 + ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 4.54D-02 + IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 + Coeff-Com: -0.411D+00 0.141D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.346D+00 0.135D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=2.07D-03 MaxDP=2.35D-02 DE=-1.65D-02 OVMax= 4.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -55.5624460966781 Delta-E= -0.015085863673 Rises=F Damp=F + DIIS: error= 2.56D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -55.5624460966781 IErMin= 3 ErrMin= 2.56D-03 + ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.57D-03 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 + Coeff-Com: -0.624D-01 0.572D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.608D-01 0.558D-01 0.101D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=4.20D-04 MaxDP=3.71D-03 DE=-1.51D-02 OVMax= 4.62D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -55.5625951747514 Delta-E= -0.000149078073 Rises=F Damp=F + DIIS: error= 4.43D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -55.5625951747514 IErMin= 4 ErrMin= 4.43D-04 + ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 1.29D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 + Coeff-Com: 0.225D-01-0.282D-01-0.289D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.224D-01-0.280D-01-0.288D+00 0.129D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=1.45D-04 MaxDP=1.28D-03 DE=-1.49D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -55.5626033454398 Delta-E= -0.000008170688 Rises=F Damp=F + DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -55.5626033454398 IErMin= 5 ErrMin= 7.87D-05 + ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.96D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01 + Coeff: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=2.15D-04 DE=-8.17D-06 OVMax= 4.03D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -55.5626036297131 Delta-E= -0.000000284273 Rises=F Damp=F + DIIS: error= 3.34D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -55.5626036297131 IErMin= 6 ErrMin= 3.34D-05 + ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01 + Coeff: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=1.05D-04 DE=-2.84D-07 OVMax= 1.42D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -55.5626036589135 Delta-E= -0.000000029200 Rises=F Damp=F + DIIS: error= 6.34D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -55.5626036589135 IErMin= 7 ErrMin= 6.34D-06 + ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00 + Coeff-Com: 0.134D+01 + Coeff: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00 + Coeff: 0.134D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=2.51D-06 MaxDP=2.02D-05 DE=-2.92D-08 OVMax= 3.21D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -55.5626036604016 Delta-E= -0.000000001488 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -55.5626036604016 IErMin= 8 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01 + Coeff-Com: -0.504D+00 0.142D+01 + Coeff: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01 + Coeff: -0.504D+00 0.142D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=3.68D-06 DE=-1.49D-09 OVMax= 4.61D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -55.5626036604425 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 3.17D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -55.5626036604425 IErMin= 9 ErrMin= 3.17D-07 + ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02 + Coeff-Com: 0.938D-01-0.351D+00 0.127D+01 + Coeff: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02 + Coeff: 0.938D-01-0.351D+00 0.127D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=4.10D-08 MaxDP=9.23D-07 DE=-4.09D-11 OVMax= 7.38D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -55.5626036604431 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.62D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -55.5626036604431 IErMin=10 ErrMin= 1.62D-08 + ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 5.32D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02 + Coeff-Com: -0.181D-01 0.584D-01-0.200D+00 0.116D+01 + Coeff: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02 + Coeff: -0.181D-01 0.584D-01-0.200D+00 0.116D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=6.41D-09 MaxDP=6.93D-08 DE=-6.61D-13 OVMax= 5.71D-08 + + SCF Done: E(ROHF) = -55.5626036604 A.U. after 10 cycles + NFock= 10 Conv=0.64D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.548425616819D+01 PE=-1.456106429161D+02 EE= 2.704971741933D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.68D-05 + Largest core mixing into a valence orbital is 2.58D-05 + Largest valence mixing into a core orbital is 1.22D-04 + Largest core mixing into a valence orbital is 4.36D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20 + Singles contribution to E2= -0.2744422939D-02 + Leave Link 801 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378415 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33378415 + LASXX= 4256 LTotXX= 4256 LenRXX= 7792 + LTotAB= 3536 MaxLAS= 17388 LenRXY= 0 + NonZer= 12048 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1466972 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6485968474D-02 E2= -0.2215516653D-01 + alpha-beta T2 = 0.3356282778D-01 E2= -0.1134365126D+00 + beta-beta T2 = 0.2950483835D-02 E2= -0.9887701745D-02 + ANorm= 0.1021874658D+01 + E2 = -0.1482238038D+00 EUMP2 = -0.55710827464230D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.55562603660D+02 E(PMP2)= -0.55710827464D+02 + Leave Link 804 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.18756525D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5837942D-02 conv= 1.00D-05. + RLE energy= -0.1460915236 + E3= -0.16590842D-01 EROMP3= -0.55727418307D+02 + E4(SDQ)= -0.20735645D-02 ROMP4(SDQ)= -0.55729491871D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14605911 E(Corr)= -55.708662766 + NORM(A)= 0.10211783D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3549003D-01 conv= 1.00D-05. + RLE energy= -0.1480264537 + DE(Corr)= -0.16237976 E(CORR)= -55.724983425 Delta=-1.63D-02 + NORM(A)= 0.10217615D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2446804D-01 conv= 1.00D-05. + RLE energy= -0.1581000318 + DE(Corr)= -0.16279605 E(CORR)= -55.725399715 Delta=-4.16D-04 + NORM(A)= 0.10253374D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.2466213D-02 conv= 1.00D-05. + RLE energy= -0.1699307696 + DE(Corr)= -0.16518643 E(CORR)= -55.727790089 Delta=-2.39D-03 + NORM(A)= 0.10306855D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5643794D-02 conv= 1.00D-05. + RLE energy= -0.1663267301 + DE(Corr)= -0.16812096 E(CORR)= -55.730724620 Delta=-2.93D-03 + NORM(A)= 0.10290401D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.2366842D-03 conv= 1.00D-05. + RLE energy= -0.1675901613 + DE(Corr)= -0.16727074 E(CORR)= -55.729874401 Delta= 8.50D-04 + NORM(A)= 0.10296545D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.9558962D-04 conv= 1.00D-05. + RLE energy= -0.1675785060 + DE(Corr)= -0.16758296 E(CORR)= -55.730186617 Delta=-3.12D-04 + NORM(A)= 0.10296463D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7002643D-04 conv= 1.00D-05. + RLE energy= -0.1675786672 + DE(Corr)= -0.16757805 E(CORR)= -55.730181713 Delta= 4.90D-06 + NORM(A)= 0.10296465D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.6202475D-05 conv= 1.00D-05. + RLE energy= -0.1675787548 + DE(Corr)= -0.16757872 E(CORR)= -55.730182379 Delta=-6.66D-07 + NORM(A)= 0.10296465D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.1324691D-05 conv= 1.00D-05. + RLE energy= -0.1675787952 + DE(Corr)= -0.16757867 E(CORR)= -55.730182326 Delta= 5.33D-08 + NORM(A)= 0.10296466D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0890541D-05 conv= 1.00D-05. + RLE energy= -0.1675786730 + DE(Corr)= -0.16757878 E(CORR)= -55.730182442 Delta=-1.16D-07 + NORM(A)= 0.10296465D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4115080D-06 conv= 1.00D-05. + RLE energy= -0.1675787103 + DE(Corr)= -0.16757871 E(CORR)= -55.730182366 Delta= 7.57D-08 + NORM(A)= 0.10296466D+01 + CI/CC converged in 12 iterations to DelEn= 7.57D-08 Conv= 1.00D-07 ErrA1= 2.41D-06 Conv= 1.00D-05 + Largest amplitude= 4.24D-02 + Time for triples= 2.83 seconds. + T4(CCSD)= -0.27193424D-02 + T5(CCSD)= 0.31994773D-04 + CCSD(T)= -0.55732869714D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540 + Alpha virt. eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012 + Alpha virt. eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923 + Alpha virt. eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708 + Alpha virt. eigenvalues -- 2.46951 2.74416 2.99435 3.30036 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540 + 1 1 N 1S 0.99735 -0.19531 0.00000 -0.08420 0.00000 + 2 2S 0.01547 0.41754 0.00000 0.18515 0.00000 + 3 3S -0.00335 0.34587 0.00000 0.39238 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.63585 + 5 4PY 0.00000 0.00000 0.45444 0.00000 0.00000 + 6 4PZ -0.00241 -0.10179 0.00000 0.50929 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.49108 + 8 5PY 0.00000 0.00000 0.21822 0.00000 0.00000 + 9 5PZ 0.00060 -0.00562 0.00000 0.37464 0.00000 + 10 6D 0 0.00025 0.00350 0.00000 -0.02355 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02579 + 12 6D-1 0.00000 0.00000 -0.03520 0.00000 0.00000 + 13 6D+2 -0.00060 -0.00339 0.00000 0.00689 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00059 0.22066 0.32531 -0.18481 0.00000 + 16 2S 0.00063 0.02240 0.11971 -0.06421 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02220 + 18 3PY 0.00078 -0.03278 -0.01412 0.02014 0.00000 + 19 3PZ -0.00063 0.01854 0.02386 0.00879 0.00000 + 20 3 H 1S -0.00059 0.22066 -0.32531 -0.18481 0.00000 + 21 2S 0.00063 0.02240 -0.11971 -0.06421 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02220 + 23 3PY -0.00078 0.03278 -0.01412 -0.02014 0.00000 + 24 3PZ -0.00063 0.01854 -0.02386 0.00879 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012 + 1 1 N 1S -0.09163 0.00000 0.00000 0.05490 0.00000 + 2 2S 0.07278 0.00000 0.00000 -0.27619 0.00000 + 3 3S 1.27501 0.00000 0.00000 0.30784 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.97960 + 5 4PY 0.00000 -0.30875 -0.14444 0.00000 0.00000 + 6 4PZ -0.19960 0.00000 0.00000 0.32535 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.08292 + 8 5PY 0.00000 -0.85933 -0.63064 0.00000 0.00000 + 9 5PZ -0.48340 0.00000 0.00000 0.04514 0.00000 + 10 6D 0 0.01205 0.00000 0.00000 0.01316 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00440 + 12 6D-1 0.00000 0.03499 -0.14959 0.00000 0.00000 + 13 6D+2 -0.01398 0.00000 0.00000 -0.17468 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04540 0.02776 0.89194 0.79981 0.00000 + 16 2S -0.99861 1.52056 -0.55869 -0.54946 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867 + 18 3PY 0.02064 -0.02299 0.04495 0.25265 0.00000 + 19 3PZ -0.01494 0.01769 -0.10773 -0.05138 0.00000 + 20 3 H 1S -0.04540 -0.02776 -0.89194 0.79981 0.00000 + 21 2S -0.99861 -1.52056 0.55869 -0.54946 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867 + 23 3PY -0.02064 -0.02299 0.04495 -0.25265 0.00000 + 24 3PZ -0.01494 -0.01769 0.10773 -0.05138 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923 + 1 1 N 1S 0.05010 0.00000 0.01296 0.00000 -0.01975 + 2 2S -0.22526 0.00000 -1.22782 0.00000 -1.16425 + 3 3S -0.54134 0.00000 2.10758 0.00000 2.32131 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.84688 0.00000 0.00000 0.00000 + 6 4PZ -0.83782 0.00000 0.00875 0.00000 -0.08898 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.75384 0.00000 0.00000 0.00000 + 9 5PZ 1.36894 0.00000 -0.18359 0.00000 -0.94193 + 10 6D 0 -0.00452 0.00000 0.15407 0.00000 -0.28302 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.12930 0.00000 0.00000 0.00000 + 13 6D+2 -0.00835 0.00000 0.05786 0.00000 0.07306 + 14 6D-2 0.00000 0.00000 0.00000 0.30478 0.00000 + 15 2 H 1S 0.41822 -0.12415 -0.13872 0.00000 -0.59063 + 16 2S 0.19294 -1.03442 -0.51110 0.00000 -0.42497 + 17 3PX 0.00000 0.00000 0.00000 0.59818 0.00000 + 18 3PY -0.09963 0.21990 -0.10844 0.00000 0.37314 + 19 3PZ 0.10191 -0.20261 -0.42871 0.00000 0.25163 + 20 3 H 1S 0.41822 0.12415 -0.13872 0.00000 -0.59063 + 21 2S 0.19294 1.03442 -0.51110 0.00000 -0.42497 + 22 3PX 0.00000 0.00000 0.00000 -0.59818 0.00000 + 23 3PY 0.09963 0.21990 0.10844 0.00000 -0.37314 + 24 3PZ 0.10191 0.20261 -0.42871 0.00000 0.25163 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B2)--V (B1)--V + Eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708 + 1 1 N 1S 0.00000 0.00000 -0.00746 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.84452 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.36480 0.00000 0.00000 + 4 4PX -0.10648 0.00000 0.00000 0.00000 -0.03652 + 5 4PY 0.00000 -0.05491 0.00000 0.71526 0.00000 + 6 4PZ 0.00000 0.00000 -0.48493 0.00000 0.00000 + 7 5PX -0.38572 0.00000 0.00000 0.00000 -0.36893 + 8 5PY 0.00000 -0.63735 0.00000 -0.11677 0.00000 + 9 5PZ 0.00000 0.00000 0.29277 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.16862 0.00000 0.00000 + 11 6D+1 -0.37913 0.00000 0.00000 0.00000 1.01330 + 12 6D-1 0.00000 -0.05480 0.00000 0.35314 0.00000 + 13 6D+2 0.00000 0.00000 0.59010 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.23348 0.13116 0.01582 0.00000 + 16 2S 0.00000 0.10159 -0.06404 -0.30421 0.00000 + 17 3PX 0.62518 0.00000 0.00000 0.00000 0.58463 + 18 3PY 0.00000 0.49398 0.44882 0.59694 0.00000 + 19 3PZ 0.00000 0.63739 -0.37108 -0.45703 0.00000 + 20 3 H 1S 0.00000 -0.23348 0.13116 -0.01582 0.00000 + 21 2S 0.00000 -0.10159 -0.06404 0.30421 0.00000 + 22 3PX 0.62518 0.00000 0.00000 0.00000 0.58463 + 23 3PY 0.00000 0.49398 -0.44882 0.59694 0.00000 + 24 3PZ 0.00000 -0.63739 -0.37108 0.45703 0.00000 + 21 22 23 24 + (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 2.46951 2.74416 2.99435 3.30036 + 1 1 N 1S 0.00000 -0.01951 -0.07953 0.00000 + 2 2S 0.00000 -0.13681 0.28316 0.00000 + 3 3S 0.00000 0.62226 2.18499 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.78677 + 6 4PZ 0.00000 -0.08028 -0.69917 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 -1.19203 + 9 5PZ 0.00000 -0.59956 -0.90744 0.00000 + 10 6D 0 0.00000 1.10014 0.16376 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.49968 + 13 6D+2 0.00000 0.28263 -1.07468 0.00000 + 14 6D-2 1.06405 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.30498 -1.26504 1.25527 + 16 2S 0.00000 -0.10521 -0.37866 0.41588 + 17 3PX -0.52673 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.47709 0.77692 -0.74960 + 19 3PZ 0.00000 0.43970 -0.65604 0.64192 + 20 3 H 1S 0.00000 -0.30498 -1.26504 -1.25527 + 21 2S 0.00000 -0.10521 -0.37866 -0.41588 + 22 3PX 0.52673 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.47709 -0.77692 -0.74960 + 24 3PZ 0.00000 0.43970 -0.65604 -0.64192 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03994 + 2 2S -0.08171 0.20886 + 3 3S -0.10394 0.21701 0.27361 + 4 4PX 0.00000 0.00000 0.00000 0.40431 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652 + 6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31226 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917 + 9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000 + 10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01640 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600 + 13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783 + 16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440 + 17 3PX 0.00000 0.00000 0.00000 0.01411 0.00000 + 18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642 + 19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084 + 20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783 + 21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440 + 22 3PX 0.00000 0.00000 0.00000 0.01411 0.00000 + 23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642 + 24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084 + 6 7 8 9 10 + 6 4PZ 0.26975 + 7 5PX 0.00000 0.24116 + 8 5PY 0.00000 0.00000 0.04762 + 9 5PZ 0.19138 0.00000 0.00000 0.14039 + 10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057 + 11 6D+1 0.00000 -0.01266 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000 + 13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513 + 16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159 + 17 3PX 0.00000 0.01090 0.00000 0.00000 0.00000 + 18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059 + 19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014 + 20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513 + 21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159 + 22 3PX 0.00000 0.01090 0.00000 0.00000 0.00000 + 23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059 + 24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00066 + 12 6D-1 0.00000 0.00124 + 13 6D+2 0.00000 0.00000 0.00006 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867 + 16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575 + 17 3PX -0.00057 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555 + 19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023 + 20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298 + 21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213 + 22 3PX -0.00057 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636 + 24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530 + 16 17 18 19 20 + 16 2S 0.01896 + 17 3PX 0.00000 0.00049 + 18 3PY -0.00372 0.00000 0.00168 + 19 3PZ 0.00271 0.00000 -0.00077 0.00099 + 20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867 + 21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575 + 22 3PX 0.00000 0.00049 0.00000 0.00000 0.00000 + 23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555 + 24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023 + 21 22 23 24 + 21 2S 0.01896 + 22 3PX 0.00000 0.00049 + 23 3PY 0.00372 0.00000 0.00168 + 24 3PZ 0.00271 0.00000 0.00077 0.00099 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03994 + 2 2S -0.08171 0.20886 + 3 3S -0.10394 0.21701 0.27361 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652 + 6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917 + 9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000 + 10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600 + 13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783 + 16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642 + 19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084 + 20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783 + 21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642 + 24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084 + 6 7 8 9 10 + 6 4PZ 0.26975 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.04762 + 9 5PZ 0.19138 0.00000 0.00000 0.14039 + 10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000 + 13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513 + 16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059 + 19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014 + 20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513 + 21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059 + 24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00124 + 13 6D+2 0.00000 0.00000 0.00006 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867 + 16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555 + 19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023 + 20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298 + 21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636 + 24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530 + 16 17 18 19 20 + 16 2S 0.01896 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00372 0.00000 0.00168 + 19 3PZ 0.00271 0.00000 -0.00077 0.00099 + 20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867 + 21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555 + 24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023 + 21 22 23 24 + 21 2S 0.01896 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00372 0.00000 0.00168 + 24 3PZ 0.00271 0.00000 0.00077 0.00099 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07988 + 2 2S -0.03537 0.41772 + 3 3S -0.03778 0.34515 0.54721 + 4 4PX 0.00000 0.00000 0.00000 0.40431 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41304 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16305 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10356 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361 + 16 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217 + 17 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 + 18 3PY -0.00084 0.00658 0.00171 0.00000 0.00213 + 19 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640 + 20 3 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361 + 21 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217 + 22 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 + 23 3PY -0.00084 0.00658 0.00171 0.00000 0.00213 + 24 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640 + 6 7 8 9 10 + 6 4PZ 0.53949 + 7 5PX 0.00000 0.24116 + 8 5PY 0.00000 0.00000 0.09524 + 9 5PZ 0.19986 0.00000 0.00000 0.28078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00113 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030 + 16 2S 0.00634 0.00000 0.01848 0.01387 0.00001 + 17 3PX 0.00000 0.00376 0.00000 0.00000 0.00000 + 18 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026 + 19 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007 + 20 3 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030 + 21 2S 0.00634 0.00000 0.01848 0.01387 0.00001 + 22 3PX 0.00000 0.00376 0.00000 0.00000 0.00000 + 23 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026 + 24 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007 + 11 12 13 14 15 + 11 6D+1 0.00066 + 12 6D-1 0.00000 0.00248 + 13 6D+2 0.00000 0.00000 0.00012 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00605 0.00066 0.00000 0.37734 + 16 2S 0.00000 0.00032 0.00002 0.00000 0.07636 + 17 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00018 -0.00002 0.00000 0.00000 + 19 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00605 0.00066 0.00000 -0.00441 + 21 2S 0.00000 0.00032 0.00002 0.00000 -0.01237 + 22 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00018 -0.00002 0.00000 0.00162 + 24 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.03791 + 17 3PX 0.00000 0.00049 + 18 3PY 0.00000 0.00000 0.00336 + 19 3PZ 0.00000 0.00000 0.00000 0.00198 + 20 3 H 1S -0.01237 0.00000 0.00162 0.00000 0.37734 + 21 2S -0.01110 0.00000 0.00011 0.00000 0.07636 + 22 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 23 3PY 0.00011 0.00000 0.00052 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 21 22 23 24 + 21 2S 0.03791 + 22 3PX 0.00000 0.00049 + 23 3PY 0.00000 0.00000 0.00336 + 24 3PZ 0.00000 0.00000 0.00000 0.00198 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99880 0.99940 0.99940 0.00000 + 2 2S 0.81809 0.40904 0.40904 0.00000 + 3 3S 0.82499 0.41249 0.41249 0.00000 + 4 4PX 0.57294 0.57294 0.00000 0.57294 + 5 4PY 0.70523 0.35261 0.35261 0.00000 + 6 4PZ 0.86181 0.43091 0.43091 0.00000 + 7 5PX 0.41172 0.41172 0.00000 0.41172 + 8 5PY 0.37328 0.18664 0.18664 0.00000 + 9 5PZ 0.62512 0.31256 0.31256 0.00000 + 10 6D 0 0.00242 0.00121 0.00121 0.00000 + 11 6D+1 0.00094 0.00094 0.00000 0.00094 + 12 6D-1 0.01575 0.00787 0.00787 0.00000 + 13 6D+2 0.00145 0.00072 0.00072 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72381 0.36190 0.36190 0.00000 + 16 2S 0.11622 0.05811 0.05811 0.00000 + 17 3PX 0.00720 0.00720 0.00000 0.00720 + 18 3PY 0.02649 0.01325 0.01325 0.00000 + 19 3PZ 0.02002 0.01001 0.01001 0.00000 + 20 3 H 1S 0.72381 0.36190 0.36190 0.00000 + 21 2S 0.11622 0.05811 0.05811 0.00000 + 22 3PX 0.00720 0.00720 0.00000 0.00720 + 23 3PY 0.02649 0.01325 0.01325 0.00000 + 24 3PZ 0.02002 0.01001 0.01001 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 N 6.500166 0.356181 0.356181 + 2 H 0.356181 0.573817 -0.036261 + 3 H 0.356181 -0.036261 0.573817 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 N 0.972227 0.006688 0.006688 + 2 H 0.006688 0.000493 0.000018 + 3 H 0.006688 0.000018 0.000493 + Mulliken charges and spin densities: + 1 2 + 1 N -0.212528 0.985603 + 2 H 0.106264 0.007198 + 3 H 0.106264 0.007198 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 1.000000 + Electronic spatial extent (au): = 21.3860 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9591 Tot= 1.9591 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.7976 YY= -5.4455 ZZ= -7.2057 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3146 YY= 1.0374 ZZ= -0.7228 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8124 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3683 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2526 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.3442 YYYY= -8.9054 ZZZZ= -9.1991 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6365 XXZZ= -2.4641 YYZZ= -2.6205 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.514065668132D+00 E-N=-1.456106428991D+02 KE= 5.548425616819D+01 + Symmetry A1 KE= 5.117776056233D+01 + Symmetry A2 KE= 1.348546380849D-35 + Symmetry B1 KE= 1.732992053841D+00 + Symmetry B2 KE= 2.573503552015D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.590582 22.135810 + 2 (A1)--O -1.145706 1.833581 + 3 (B2)--O -0.631543 1.286752 + 4 (A1)--O -0.497826 1.619489 + 5 (B1)--O -0.495402 1.732992 + 6 (A1)--V 0.182073 0.694570 + 7 (B2)--V 0.256439 0.711683 + 8 (B2)--V 0.712063 1.533494 + 9 (A1)--V 0.815027 2.060692 + 10 (B1)--V 0.920123 2.731171 + 11 (A1)--V 0.966535 2.512474 + 12 (B2)--V 1.061157 2.554968 + 13 (A1)--V 1.285760 2.296537 + 14 (A2)--V 1.384793 1.922250 + 15 (A1)--V 1.439226 2.290875 + 16 (B1)--V 1.527904 2.081269 + 17 (B2)--V 1.853861 2.247774 + 18 (A1)--V 2.201566 3.365028 + 19 (B2)--V 2.242109 3.396441 + 20 (B1)--V 2.447079 3.158598 + 21 (A2)--V 2.469507 3.211294 + 22 (A1)--V 2.744161 3.491977 + 23 (A1)--V 2.994347 4.601321 + 24 (B2)--V 3.300364 4.801841 + Total kinetic energy from orbitals= 5.721724822203D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.129220 -1.064143 -1.065076 + 2 Atom -0.012833 0.029736 -0.016904 + 3 Atom -0.012833 0.029736 -0.016904 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.094774 + 3 Atom 0.000000 0.000000 0.094774 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0651 -41.078 -14.658 -13.702 0.0000 0.0000 1.0000 + 1 N(14) Bbb -1.0641 -41.042 -14.645 -13.690 0.0000 1.0000 0.0000 + Bcc 2.1292 82.119 29.302 27.392 1.0000 0.0000 0.0000 + + Baa -0.0912 -48.652 -17.360 -16.229 0.0000 0.6169 0.7871 + 2 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000 + Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 -0.6169 + + Baa -0.0912 -48.652 -17.360 -16.229 0.0000 -0.6169 0.7871 + 3 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000 + Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 0.6169 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2N1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\H,1,1.03128471\H, + 1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B1\HF=-5 + 5.5626037\MP2=-55.7108275\MP3=-55.7274183\PUHF=-55.5626037\PMP2-0=-55. + 7108275\MP4SDQ=-55.7294919\CCSD=-55.7301824\CCSD(T)=-55.7328697\RMSD=6 + .406e-09\PG=C02V [C2(N1),SGV(H2)]\\@ + + + ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. + MARTIN FARQUHAR TUPPER + Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:02:08 2019. diff --git a/Ref/Molecules/g09/NH3.out b/Ref/Molecules/g09/NH3.out new file mode 100644 index 0000000..04a9c61 --- /dev/null +++ b/Ref/Molecules/g09/NH3.out @@ -0,0 +1,1283 @@ + Entering Gaussian System, Link 0=g09 + Input=NH3.inp + Output=NH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39994.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39995. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:02:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + X 1 1. + H 1 RNH 2 XNH + H 1 RNH 2 XNH 3 120. 0 + H 1 RNH 2 XNH 3 240. 0 + Variables: + RNH 1.01719 + XNH 113.26167 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 14 1 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.934507 0.000000 -0.401722 + 3 1 0 -0.467254 -0.809307 -0.401722 + 4 1 0 -0.467254 0.809307 -0.401722 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 N 0.000000 + 2 H 1.017194 0.000000 + 3 H 1.017194 1.618614 0.000000 + 4 H 1.017194 1.618614 1.618614 0.000000 + Stoichiometry H3N + Framework group C3V[C3(N),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.120516 + 2 1 0 0.000000 0.934507 -0.281205 + 3 1 0 0.809307 -0.467254 -0.281205 + 4 1 0 -0.809307 -0.467254 -0.281205 + --------------------------------------------------------------------- + Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 + Leave Link 202 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 37 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.227743117972 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.227743117972 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.227743117972 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.765963069361 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.765963069361 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.765963069361 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 -1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A' symmetry. + There are 10 symmetry adapted cartesian basis functions of A" symmetry. + There are 19 symmetry adapted basis functions of A' symmetry. + There are 10 symmetry adapted basis functions of A" symmetry. + 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 11.9056721986 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 29 RedAO= T EigKep= 3.56D-02 NBF= 19 10 + NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 + Leave Link 302 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -56.3194241386504 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=954123. + IVT= 21770 IEndB= 21770 NGot= 33554432 MDV= 33434916 + LenX= 33434916 LenY= 33433575 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -56.0952852646354 + DIIS: error= 6.97D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -56.0952852646354 IErMin= 1 ErrMin= 6.97D-02 + ErrMax= 6.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01 + IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.497 Goal= None Shift= 0.000 + GapD= 0.497 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.10D-02 MaxDP=1.34D-01 OVMax= 1.34D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -56.1691452403271 Delta-E= -0.073859975692 Rises=F Damp=F + DIIS: error= 3.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -56.1691452403271 IErMin= 2 ErrMin= 3.49D-02 + ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-02 BMatP= 1.26D-01 + IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01 + Coeff-Com: 0.323D+00 0.677D+00 + Coeff-En: 0.348D-02 0.997D+00 + Coeff: 0.211D+00 0.789D+00 + Gap= 0.629 Goal= None Shift= 0.000 + RMSDP=4.60D-03 MaxDP=5.44D-02 DE=-7.39D-02 OVMax= 5.19D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -56.1943502669828 Delta-E= -0.025205026656 Rises=F Damp=F + DIIS: error= 7.78D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -56.1943502669828 IErMin= 3 ErrMin= 7.78D-03 + ErrMax= 7.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 3.24D-02 + IDIUse=3 WtCom= 9.22D-01 WtEn= 7.78D-02 + Coeff-Com: -0.380D-01 0.114D+00 0.924D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.351D-01 0.105D+00 0.930D+00 + Gap= 0.607 Goal= None Shift= 0.000 + RMSDP=8.26D-04 MaxDP=8.84D-03 DE=-2.52D-02 OVMax= 1.05D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -56.1954945160821 Delta-E= -0.001144249099 Rises=F Damp=F + DIIS: error= 6.97D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -56.1954945160821 IErMin= 4 ErrMin= 6.97D-04 + ErrMax= 6.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 1.29D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03 + Coeff-Com: 0.945D-02-0.552D-01-0.297D+00 0.134D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.939D-02-0.548D-01-0.295D+00 0.134D+01 + Gap= 0.608 Goal= None Shift= 0.000 + RMSDP=1.45D-04 MaxDP=1.53D-03 DE=-1.14D-03 OVMax= 2.20D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -56.1955073799041 Delta-E= -0.000012863822 Rises=F Damp=F + DIIS: error= 8.38D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -56.1955073799041 IErMin= 5 ErrMin= 8.38D-05 + ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 7.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01 + Coeff: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=3.58D-05 MaxDP=3.24D-04 DE=-1.29D-05 OVMax= 5.11D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -56.1955077423740 Delta-E= -0.000000362470 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -56.1955077423740 IErMin= 6 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01 + Coeff: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=9.65D-06 MaxDP=9.60D-05 DE=-3.62D-07 OVMax= 1.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -56.1955077662474 Delta-E= -0.000000023873 Rises=F Damp=F + DIIS: error= 5.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -56.1955077662474 IErMin= 7 ErrMin= 5.41D-06 + ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 5.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00 + Coeff-Com: 0.152D+01 + Coeff: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00 + Coeff: 0.152D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=2.75D-05 DE=-2.39D-08 OVMax= 4.75D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -56.1955077684592 Delta-E= -0.000000002212 Rises=F Damp=F + DIIS: error= 5.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -56.1955077684592 IErMin= 8 ErrMin= 5.68D-07 + ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01 + Coeff-Com: -0.393D+00 0.130D+01 + Coeff: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01 + Coeff: -0.393D+00 0.130D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=2.79D-06 DE=-2.21D-09 OVMax= 4.18D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -56.1955077684858 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -56.1955077684858 IErMin= 9 ErrMin= 7.90D-08 + ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01 + Coeff-Com: 0.703D-01-0.317D+00 0.126D+01 + Coeff: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01 + Coeff: 0.703D-01-0.317D+00 0.126D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=1.79D-08 MaxDP=2.12D-07 DE=-2.67D-11 OVMax= 2.38D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -56.1955077684862 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.07D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -56.1955077684862 IErMin=10 ErrMin= 8.07D-09 + ErrMax= 8.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 1.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03 + Coeff-Com: -0.740D-02 0.403D-01-0.217D+00 0.118D+01 + Coeff: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03 + Coeff: -0.740D-02 0.403D-01-0.217D+00 0.118D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.18D-09 MaxDP=1.76D-08 DE=-3.13D-13 OVMax= 1.72D-08 + + SCF Done: E(ROHF) = -56.1955077685 A.U. after 10 cycles + NFock= 10 Conv=0.22D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.609190403674D+01 PE=-1.556546669030D+02 EE= 3.146158289915D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 2.96D-05 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 2.96D-05 + Range of M.O.s used for correlation: 2 29 + NBasis= 29 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 + Singles contribution to E2= -0.1008067408D-16 + Leave Link 801 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33372039 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 41440 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1524210 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33372039 + LASXX= 19092 LTotXX= 19092 LenRXX= 35232 + LTotAB= 16140 MaxLAS= 41440 LenRXY= 0 + NonZer= 54324 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1518464 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6354248500D-02 E2= -0.2125713393D-01 + alpha-beta T2 = 0.4264418927D-01 E2= -0.1443100292D+00 + beta-beta T2 = 0.6354248500D-02 E2= -0.2125713393D-01 + ANorm= 0.1027303600D+01 + E2 = -0.1868242970D+00 EUMP2 = -0.56382332065519D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.56195507768D+02 E(PMP2)= -0.56382332066D+02 + Leave Link 804 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=919073. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.16155411D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0998754D-02 conv= 1.00D-05. + RLE energy= -0.1843709245 + E3= -0.13669392D-01 EROMP3= -0.56396001457D+02 + E4(SDQ)= -0.22162926D-02 ROMP4(SDQ)= -0.56398217750D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18433828 E(Corr)= -56.379846047 + NORM(A)= 0.10265502D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6980822D-01 conv= 1.00D-05. + RLE energy= -0.1860245114 + DE(Corr)= -0.19774790 E(CORR)= -56.393255664 Delta=-1.34D-02 + NORM(A)= 0.10270123D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5473465D-01 conv= 1.00D-05. + RLE energy= -0.2049095862 + DE(Corr)= -0.19821753 E(CORR)= -56.393725294 Delta=-4.70D-04 + NORM(A)= 0.10341089D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5266873D-02 conv= 1.00D-05. + RLE energy= -0.2035926041 + DE(Corr)= -0.20343520 E(CORR)= -56.398942973 Delta=-5.22D-03 + NORM(A)= 0.10337256D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.7447763D-03 conv= 1.00D-05. + RLE energy= -0.2026511379 + DE(Corr)= -0.20323044 E(CORR)= -56.398738211 Delta= 2.05D-04 + NORM(A)= 0.10333266D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.1871902D-03 conv= 1.00D-05. + RLE energy= -0.2030998579 + DE(Corr)= -0.20297035 E(CORR)= -56.398478118 Delta= 2.60D-04 + NORM(A)= 0.10335337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0936642D-04 conv= 1.00D-05. + RLE energy= -0.2030994319 + DE(Corr)= -0.20310027 E(CORR)= -56.398608037 Delta=-1.30D-04 + NORM(A)= 0.10335342D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.3719677D-05 conv= 1.00D-05. + RLE energy= -0.2030996174 + DE(Corr)= -0.20309912 E(CORR)= -56.398606885 Delta= 1.15D-06 + NORM(A)= 0.10335353D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.2387164D-05 conv= 1.00D-05. + RLE energy= -0.2030995550 + DE(Corr)= -0.20309962 E(CORR)= -56.398607391 Delta=-5.06D-07 + NORM(A)= 0.10335353D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6891484D-06 conv= 1.00D-05. + RLE energy= -0.2030995503 + DE(Corr)= -0.20309954 E(CORR)= -56.398607313 Delta= 7.74D-08 + NORM(A)= 0.10335353D+01 + CI/CC converged in 10 iterations to DelEn= 7.74D-08 Conv= 1.00D-07 ErrA1= 5.69D-06 Conv= 1.00D-05 + Largest amplitude= 4.73D-02 + Time for triples= 5.71 seconds. + T4(CCSD)= -0.39378465D-02 + T5(CCSD)= 0.82346331D-04 + CCSD(T)= -0.56402462813D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283 + Alpha virt. eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664 + Alpha virt. eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166 + Alpha virt. eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639 + Alpha virt. eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974 + Alpha virt. eigenvalues -- 2.81974 2.93991 3.31442 3.31442 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283 + 1 1 N 1S 0.99719 -0.19469 0.00000 0.00000 -0.06466 + 2 2S 0.01641 0.40350 0.00000 0.00000 0.14573 + 3 3S -0.00346 0.28150 0.00000 0.00000 0.30678 + 4 4PX 0.00000 0.00000 0.44889 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.44889 0.00000 + 6 4PZ -0.00207 -0.07420 0.00000 0.00000 0.53995 + 7 5PX 0.00000 0.00000 0.21544 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.21544 0.00000 + 9 5PZ 0.00063 0.00908 0.00000 0.00000 0.45720 + 10 6D 0 -0.00017 0.00122 0.00000 0.00000 -0.02016 + 11 6D+1 0.00000 0.00000 -0.02626 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 -0.02626 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.01548 0.00000 + 14 6D-2 0.00000 0.00000 -0.01548 0.00000 0.00000 + 15 2 H 1S -0.00035 0.19648 0.00000 0.37214 -0.09779 + 16 2S 0.00049 0.01954 0.00000 0.13781 -0.03490 + 17 3PX 0.00000 0.00000 0.01975 0.00000 0.00000 + 18 3PY 0.00074 -0.03527 0.00000 -0.02582 0.01345 + 19 3PZ -0.00033 0.00809 0.00000 0.01596 0.01783 + 20 3 H 1S -0.00035 0.19648 0.32229 -0.18607 -0.09779 + 21 2S 0.00049 0.01954 0.11935 -0.06891 -0.03490 + 22 3PX 0.00064 -0.03055 -0.01443 0.01974 0.01165 + 23 3PY -0.00037 0.01764 0.01974 0.00836 -0.00672 + 24 3PZ -0.00033 0.00809 0.01382 -0.00798 0.01783 + 25 4 H 1S -0.00035 0.19648 -0.32229 -0.18607 -0.09779 + 26 2S 0.00049 0.01954 -0.11935 -0.06891 -0.03490 + 27 3PX -0.00064 0.03055 -0.01443 -0.01974 -0.01165 + 28 3PY -0.00037 0.01764 -0.01974 0.00836 -0.00672 + 29 3PZ -0.00033 0.00809 -0.01382 -0.00798 0.01783 + 6 7 8 9 10 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664 + 1 1 N 1S -0.10471 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.07574 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.46248 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.29398 0.00000 -0.10541 0.00000 + 5 4PY 0.00000 0.00000 -0.29398 0.00000 -0.10541 + 6 4PZ -0.14385 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 -0.89524 0.00000 -0.66040 0.00000 + 8 5PY 0.00000 0.00000 -0.89524 0.00000 -0.66040 + 9 5PZ -0.34034 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00558 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.03003 0.00000 -0.08605 0.00000 + 12 6D-1 0.00000 0.00000 0.03003 0.00000 -0.08605 + 13 6D+2 0.00000 0.00000 0.01679 0.00000 -0.11956 + 14 6D-2 0.00000 0.01679 0.00000 -0.11956 0.00000 + 15 2 H 1S -0.04430 0.00000 0.02725 0.00000 1.01255 + 16 2S -0.73561 0.00000 1.78803 0.00000 -0.56322 + 17 3PX 0.00000 0.00573 0.00000 -0.10792 0.00000 + 18 3PY 0.02084 0.00000 -0.03549 0.00000 0.09625 + 19 3PZ -0.00804 0.00000 0.01432 0.00000 -0.07046 + 20 3 H 1S -0.04430 0.02360 -0.01362 0.87689 -0.50627 + 21 2S -0.73561 1.54848 -0.89401 -0.48777 0.28161 + 22 3PX 0.01804 -0.02518 0.01785 0.04521 -0.08841 + 23 3PY -0.01042 0.01785 -0.00458 -0.08841 -0.05688 + 24 3PZ -0.00804 0.01240 -0.00716 -0.06102 0.03523 + 25 4 H 1S -0.04430 -0.02360 -0.01362 -0.87689 -0.50627 + 26 2S -0.73561 -1.54848 -0.89401 0.48777 0.28161 + 27 3PX -0.01804 -0.02518 -0.01785 0.04521 0.08841 + 28 3PY -0.01042 -0.01785 -0.00458 0.08841 -0.05688 + 29 3PZ -0.00804 -0.01240 -0.00716 0.06102 0.03523 + 11 12 13 14 15 + (A1)--V (A1)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166 + 1 1 N 1S 0.06124 0.06030 0.00000 0.00000 0.00000 + 2 2S -0.41522 -0.27936 0.00000 0.00000 0.00000 + 3 3S 0.70837 -0.38485 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.83748 0.00000 + 5 4PY 0.00000 0.00000 -0.83748 0.00000 0.04380 + 6 4PZ 0.40683 -0.84899 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.79104 0.00000 + 8 5PY 0.00000 0.00000 1.79104 0.00000 0.31231 + 9 5PZ -0.34091 1.19692 0.00000 0.00000 0.00000 + 10 6D 0 -0.12778 -0.04122 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.09461 0.00000 + 12 6D-1 0.00000 0.00000 -0.09461 0.00000 0.21165 + 13 6D+2 0.00000 0.00000 -0.11090 0.00000 -0.13801 + 14 6D-2 0.00000 0.00000 0.00000 -0.11090 0.00000 + 15 2 H 1S 0.52744 0.42426 -0.15240 0.00000 -0.16887 + 16 2S -0.45580 -0.00966 -1.22703 0.00000 -0.02473 + 17 3PX 0.00000 0.00000 0.00000 -0.04195 0.00000 + 18 3PY 0.26448 -0.01674 0.32951 0.00000 0.18337 + 19 3PZ 0.00866 0.02889 -0.15300 0.00000 0.44725 + 20 3 H 1S 0.52744 0.42426 0.07620 -0.13198 0.08443 + 21 2S -0.45580 -0.00966 0.61352 -1.06264 0.01237 + 22 3PX 0.22904 -0.01450 -0.16085 0.23665 -0.28584 + 23 3PY -0.13224 0.00837 0.05091 -0.16085 -0.31172 + 24 3PZ 0.00866 0.02889 0.07650 -0.13250 -0.22363 + 25 4 H 1S 0.52744 0.42426 0.07620 0.13198 0.08443 + 26 2S -0.45580 -0.00966 0.61352 1.06264 0.01237 + 27 3PX -0.22904 0.01450 0.16085 0.23665 0.28584 + 28 3PY -0.13224 0.00837 0.05091 0.16085 -0.31172 + 29 3PZ 0.00866 0.02889 0.07650 0.13250 -0.22363 + 16 17 18 19 20 + (E)--V (A1)--V (A2)--V (A1)--V (E)--V + Eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639 + 1 1 N 1S 0.00000 -0.00890 0.00000 -0.05139 0.00000 + 2 2S 0.00000 -1.32830 0.00000 -1.34901 0.00000 + 3 3S 0.00000 2.75855 0.00000 2.67723 0.00000 + 4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01879 + 6 4PZ 0.00000 -0.02299 0.00000 -0.00005 0.00000 + 7 5PX -0.31231 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.96501 + 9 5PZ 0.00000 -0.15374 0.00000 -1.08927 0.00000 + 10 6D 0 0.00000 0.16592 0.00000 -0.28852 0.00000 + 11 6D+1 -0.21165 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.14027 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03694 + 14 6D-2 0.13801 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.32158 0.00000 -0.72610 -0.41218 + 16 2S 0.00000 -0.41434 0.00000 -0.23666 -0.17992 + 17 3PX 0.47674 0.00000 0.62503 0.00000 0.00000 + 18 3PY 0.00000 0.05714 0.00000 0.09378 -0.32262 + 19 3PZ 0.00000 -0.33727 0.00000 0.42071 -0.63665 + 20 3 H 1S 0.14625 -0.32158 0.00000 -0.72610 0.20609 + 21 2S 0.02142 -0.41434 0.00000 -0.23666 0.08996 + 22 3PX -0.01834 0.04949 -0.31251 0.08122 -0.14038 + 23 3PY 0.28584 -0.02857 -0.54129 -0.04689 -0.56576 + 24 3PZ -0.38733 -0.33727 0.00000 0.42071 0.31832 + 25 4 H 1S -0.14625 -0.32158 0.00000 -0.72610 0.20609 + 26 2S -0.02142 -0.41434 0.00000 -0.23666 0.08996 + 27 3PX -0.01834 -0.04949 -0.31251 -0.08122 0.14038 + 28 3PY -0.28584 -0.02857 0.54129 -0.04689 -0.56576 + 29 3PZ 0.38733 -0.33727 0.00000 0.42071 0.31832 + 21 22 23 24 25 + (E)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974 + 1 1 N 1S 0.00000 0.00000 0.00000 -0.05097 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.36915 0.00000 + 3 3S 0.00000 0.00000 0.00000 1.35063 0.00000 + 4 4PX 0.01879 0.73171 0.00000 0.00000 -0.01877 + 5 4PY 0.00000 0.00000 0.73171 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.42419 0.00000 + 7 5PX 0.96501 -0.07542 0.00000 0.00000 0.47848 + 8 5PY 0.00000 0.00000 -0.07542 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.77468 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.71007 0.00000 + 11 6D+1 0.14027 0.26123 0.00000 0.00000 -0.83255 + 12 6D-1 0.00000 0.00000 0.26123 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.29837 0.00000 0.00000 + 14 6D-2 -0.03694 0.29837 0.00000 0.00000 0.84685 + 15 2 H 1S 0.00000 0.00000 -0.00047 -0.51147 0.00000 + 16 2S 0.00000 0.00000 -0.34225 -0.18855 0.00000 + 17 3PX -0.64680 -0.05269 0.00000 0.00000 -0.66740 + 18 3PY 0.00000 0.00000 0.76737 0.66113 0.00000 + 19 3PZ 0.00000 0.00000 -0.38089 0.27958 0.00000 + 20 3 H 1S -0.35696 -0.00040 0.00023 -0.51147 -0.12282 + 21 2S -0.15582 -0.29640 0.17113 -0.18855 -0.10075 + 22 3PX -0.40366 0.56236 -0.35509 0.57256 -0.08478 + 23 3PY -0.14038 -0.35509 0.15233 -0.33056 -0.33637 + 24 3PZ -0.55135 -0.32986 0.19044 0.27958 0.28816 + 25 4 H 1S 0.35696 0.00040 0.00023 -0.51147 0.12282 + 26 2S 0.15582 0.29640 0.17113 -0.18855 0.10075 + 27 3PX -0.40366 0.56236 0.35509 -0.57256 -0.08478 + 28 3PY 0.14038 0.35509 0.15233 -0.33056 0.33637 + 29 3PZ 0.55135 0.32986 0.19044 0.27958 -0.28816 + 26 27 28 29 + (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 2.81974 2.93991 3.31442 3.31442 + 1 1 N 1S 0.00000 -0.07739 0.00000 0.00000 + 2 2S 0.00000 0.62203 0.00000 0.00000 + 3 3S 0.00000 2.15185 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.85930 + 5 4PY -0.01877 0.00000 -0.85930 0.00000 + 6 4PZ 0.00000 -0.55263 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -1.26242 + 8 5PY 0.47848 0.00000 -1.26242 0.00000 + 9 5PZ 0.00000 -0.36732 0.00000 0.00000 + 10 6D 0 0.00000 -0.91405 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 1.00800 + 12 6D-1 -0.83255 0.00000 1.00800 0.00000 + 13 6D+2 0.84685 0.00000 1.09002 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.09002 + 15 2 H 1S -0.14182 -0.90024 1.52167 0.00000 + 16 2S -0.11634 -0.24932 0.49803 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.04618 + 18 3PY 0.10942 0.67464 -1.06003 0.00000 + 19 3PZ 0.33273 -0.51009 0.44902 0.00000 + 20 3 H 1S 0.07091 -0.90024 -0.76083 1.31780 + 21 2S 0.05817 -0.24932 -0.24902 0.43131 + 22 3PX -0.33637 0.58426 0.47900 -0.78348 + 23 3PY -0.47319 -0.33732 -0.23037 0.47900 + 24 3PZ -0.16637 -0.51009 -0.22451 0.38886 + 25 4 H 1S 0.07091 -0.90024 -0.76083 -1.31780 + 26 2S 0.05817 -0.24932 -0.24902 -0.43131 + 27 3PX 0.33637 -0.58426 -0.47900 -0.78348 + 28 3PY -0.47319 -0.33732 -0.23037 -0.47900 + 29 3PZ -0.16637 -0.51009 -0.22451 -0.38886 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03647 + 2 2S -0.07161 0.18432 + 3 3S -0.07809 0.15824 0.17337 + 4 4PX 0.00000 0.00000 0.00000 0.20150 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150 + 6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671 + 9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000 + 10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695 + 14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000 + 15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705 + 16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186 + 17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000 + 18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159 + 19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717 + 20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353 + 21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093 + 22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886 + 23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375 + 24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358 + 25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353 + 26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093 + 27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886 + 28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375 + 29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358 + 6 7 8 9 10 + 6 4PZ 0.29706 + 7 5PX 0.00000 0.04641 + 8 5PY 0.00000 0.00000 0.04641 + 9 5PZ 0.24619 0.00000 0.00000 0.20912 + 10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041 + 11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000 + 14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 + 15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221 + 16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073 + 17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000 + 18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031 + 19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035 + 20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221 + 21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073 + 22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027 + 23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016 + 24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035 + 25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221 + 26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073 + 27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027 + 28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016 + 29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035 + 11 12 13 14 15 + 11 6D+1 0.00069 + 12 6D-1 0.00000 0.00069 + 13 6D+2 0.00000 0.00041 0.00024 + 14 6D-2 0.00041 0.00000 0.00000 0.00024 + 15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666 + 16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854 + 17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000 + 18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786 + 19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579 + 20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108 + 21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839 + 22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020 + 23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723 + 24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312 + 25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108 + 26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839 + 27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020 + 28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723 + 29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312 + 16 17 18 19 20 + 16 2S 0.02059 + 17 3PX 0.00000 0.00039 + 18 3PY -0.00472 0.00000 0.00209 + 19 3PZ 0.00174 0.00000 -0.00046 0.00064 + 20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666 + 21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854 + 22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546 + 23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893 + 24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579 + 25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108 + 26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839 + 27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616 + 28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379 + 29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312 + 21 22 23 24 25 + 21 2S 0.02059 + 22 3PX -0.00408 0.00167 + 23 3PY 0.00236 -0.00074 0.00082 + 24 3PZ 0.00174 -0.00040 0.00023 0.00064 + 25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666 + 26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854 + 27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546 + 28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893 + 29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579 + 26 27 28 29 + 26 2S 0.02059 + 27 3PX 0.00408 0.00167 + 28 3PY 0.00236 0.00074 0.00082 + 29 3PZ 0.00174 0.00040 0.00023 0.00064 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03647 + 2 2S -0.07161 0.18432 + 3 3S -0.07809 0.15824 0.17337 + 4 4PX 0.00000 0.00000 0.00000 0.20150 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150 + 6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671 + 9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000 + 10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695 + 14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000 + 15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705 + 16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186 + 17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000 + 18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159 + 19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717 + 20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353 + 21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093 + 22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886 + 23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375 + 24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358 + 25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353 + 26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093 + 27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886 + 28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375 + 29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358 + 6 7 8 9 10 + 6 4PZ 0.29706 + 7 5PX 0.00000 0.04641 + 8 5PY 0.00000 0.00000 0.04641 + 9 5PZ 0.24619 0.00000 0.00000 0.20912 + 10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041 + 11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000 + 14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 + 15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221 + 16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073 + 17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000 + 18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031 + 19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035 + 20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221 + 21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073 + 22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027 + 23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016 + 24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035 + 25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221 + 26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073 + 27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027 + 28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016 + 29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035 + 11 12 13 14 15 + 11 6D+1 0.00069 + 12 6D-1 0.00000 0.00069 + 13 6D+2 0.00000 0.00041 0.00024 + 14 6D-2 0.00041 0.00000 0.00000 0.00024 + 15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666 + 16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854 + 17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000 + 18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786 + 19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579 + 20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108 + 21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839 + 22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020 + 23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723 + 24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312 + 25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108 + 26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839 + 27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020 + 28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723 + 29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312 + 16 17 18 19 20 + 16 2S 0.02059 + 17 3PX 0.00000 0.00039 + 18 3PY -0.00472 0.00000 0.00209 + 19 3PZ 0.00174 0.00000 -0.00046 0.00064 + 20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666 + 21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854 + 22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546 + 23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893 + 24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579 + 25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108 + 26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839 + 27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616 + 28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379 + 29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312 + 21 22 23 24 25 + 21 2S 0.02059 + 22 3PX -0.00408 0.00167 + 23 3PY 0.00236 -0.00074 0.00082 + 24 3PZ 0.00174 -0.00040 0.00023 0.00064 + 25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666 + 26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854 + 27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546 + 28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893 + 29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579 + 26 27 28 29 + 26 2S 0.02059 + 27 3PX 0.00408 0.00167 + 28 3PY 0.00236 0.00074 0.00082 + 29 3PZ 0.00174 0.00040 0.00023 0.00064 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07294 + 2 2S -0.03100 0.36864 + 3 3S -0.02838 0.25167 0.34674 + 4 4PX 0.00000 0.00000 0.00000 0.40300 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.40300 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10099 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10099 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00332 0.04136 0.02455 0.00000 0.10054 + 16 2S -0.00016 0.00229 -0.00726 0.00000 0.01632 + 17 3PX 0.00000 0.00000 0.00000 0.00366 0.00000 + 18 3PY -0.00128 0.00982 0.00343 0.00000 0.00720 + 19 3PZ -0.00025 0.00202 0.00197 0.00000 0.00318 + 20 3 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514 + 21 2S -0.00016 0.00229 -0.00726 0.01224 0.00408 + 22 3PX -0.00096 0.00736 0.00257 0.00235 0.00397 + 23 3PY -0.00032 0.00245 0.00086 0.00397 0.00058 + 24 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080 + 25 4 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514 + 26 2S -0.00016 0.00229 -0.00726 0.01224 0.00408 + 27 3PX -0.00096 0.00736 0.00257 0.00235 0.00397 + 28 3PY -0.00032 0.00245 0.00086 0.00397 0.00058 + 29 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080 + 6 7 8 9 10 + 6 4PZ 0.59412 + 7 5PX 0.00000 0.09283 + 8 5PY 0.00000 0.00000 0.09283 + 9 5PZ 0.25710 0.00000 0.00000 0.41823 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.01743 0.00000 0.08971 0.02065 -0.00037 + 16 2S 0.00230 0.00000 0.02470 0.00564 -0.00002 + 17 3PX 0.00000 0.00299 0.00000 0.00000 0.00000 + 18 3PY 0.00439 0.00000 0.00019 0.00184 0.00003 + 19 3PZ 0.00200 0.00000 0.00109 0.00465 0.00017 + 20 3 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037 + 21 2S 0.00230 0.01853 0.00618 0.00564 -0.00002 + 22 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002 + 23 3PY 0.00110 0.00135 0.00093 0.00046 0.00001 + 24 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017 + 25 4 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037 + 26 2S 0.00230 0.01853 0.00618 0.00564 -0.00002 + 27 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002 + 28 3PY 0.00110 0.00135 0.00093 0.00046 0.00001 + 29 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017 + 11 12 13 14 15 + 11 6D+1 0.00138 + 12 6D-1 0.00000 0.00138 + 13 6D+2 0.00000 0.00000 0.00048 + 14 6D-2 0.00000 0.00000 0.00000 0.00048 + 15 2 H 1S 0.00000 0.00387 0.00265 0.00000 0.37332 + 16 2S 0.00000 0.00020 0.00014 0.00000 0.08018 + 17 3PX 0.00016 0.00000 0.00000 -0.00022 0.00000 + 18 3PY 0.00000 0.00029 0.00006 0.00000 0.00000 + 19 3PZ 0.00000 -0.00017 0.00009 0.00000 0.00000 + 20 3 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387 + 21 2S 0.00015 0.00005 0.00003 0.00010 -0.01009 + 22 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002 + 23 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153 + 24 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000 + 25 4 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387 + 26 2S 0.00015 0.00005 0.00003 0.00010 -0.01009 + 27 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002 + 28 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153 + 29 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000 + 16 17 18 19 20 + 16 2S 0.04119 + 17 3PX 0.00000 0.00078 + 18 3PY 0.00000 0.00000 0.00418 + 19 3PZ 0.00000 0.00000 0.00000 0.00128 + 20 3 H 1S -0.01009 0.00078 0.00073 0.00000 0.37332 + 21 2S -0.00892 0.00039 -0.00018 0.00000 0.08018 + 22 3PX -0.00028 0.00001 0.00014 0.00000 0.00000 + 23 3PY 0.00050 0.00008 0.00025 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 25 4 H 1S -0.01009 0.00078 0.00073 0.00000 -0.00387 + 26 2S -0.00892 0.00039 -0.00018 0.00000 -0.01009 + 27 3PX -0.00028 0.00001 0.00014 0.00000 0.00150 + 28 3PY 0.00050 0.00008 0.00025 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 21 22 23 24 25 + 21 2S 0.04119 + 22 3PX 0.00000 0.00333 + 23 3PY 0.00000 0.00000 0.00163 + 24 3PZ 0.00000 0.00000 0.00000 0.00128 + 25 4 H 1S -0.01009 0.00150 0.00000 0.00000 0.37332 + 26 2S -0.00892 0.00021 0.00000 0.00000 0.08018 + 27 3PX 0.00021 0.00048 0.00000 0.00000 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 26 27 28 29 + 26 2S 0.04119 + 27 3PX 0.00000 0.00333 + 28 3PY 0.00000 0.00000 0.00163 + 29 3PZ 0.00000 0.00000 0.00000 0.00128 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99854 0.99927 0.99927 0.00000 + 2 2S 0.75577 0.37788 0.37788 0.00000 + 3 3S 0.63809 0.31905 0.31905 0.00000 + 4 4PX 0.70036 0.35018 0.35018 0.00000 + 5 4PY 0.70036 0.35018 0.35018 0.00000 + 6 4PZ 0.92959 0.46479 0.46479 0.00000 + 7 5PX 0.37183 0.18591 0.18591 0.00000 + 8 5PY 0.37183 0.18591 0.18591 0.00000 + 9 5PZ 0.77370 0.38685 0.38685 0.00000 + 10 6D 0 0.00027 0.00013 0.00013 0.00000 + 11 6D+1 0.00792 0.00396 0.00396 0.00000 + 12 6D-1 0.00792 0.00396 0.00396 0.00000 + 13 6D+2 0.00456 0.00228 0.00228 0.00000 + 14 6D-2 0.00456 0.00228 0.00228 0.00000 + 15 2 H 1S 0.72566 0.36283 0.36283 0.00000 + 16 2S 0.12792 0.06396 0.06396 0.00000 + 17 3PX 0.00988 0.00494 0.00494 0.00000 + 18 3PY 0.03205 0.01602 0.01602 0.00000 + 19 3PZ 0.01607 0.00803 0.00803 0.00000 + 20 3 H 1S 0.72566 0.36283 0.36283 0.00000 + 21 2S 0.12792 0.06396 0.06396 0.00000 + 22 3PX 0.02650 0.01325 0.01325 0.00000 + 23 3PY 0.01542 0.00771 0.00771 0.00000 + 24 3PZ 0.01607 0.00803 0.00803 0.00000 + 25 4 H 1S 0.72566 0.36283 0.36283 0.00000 + 26 2S 0.12792 0.06396 0.06396 0.00000 + 27 3PX 0.02650 0.01325 0.01325 0.00000 + 28 3PY 0.01542 0.00771 0.00771 0.00000 + 29 3PZ 0.01607 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 N 6.099632 0.388547 0.388547 0.388547 + 2 H 0.388547 0.581108 -0.029040 -0.029040 + 3 H 0.388547 -0.029040 0.581108 -0.029040 + 4 H 0.388547 -0.029040 -0.029040 0.581108 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.265275 0.000000 + 2 H 0.088425 0.000000 + 3 H 0.088425 0.000000 + 4 H 0.088425 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + Electronic spatial extent (au): = 26.0301 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.7535 Tot= 1.7535 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1128 YY= -6.1128 ZZ= -8.5739 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8204 YY= 0.8204 ZZ= -1.6407 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.7872 ZZZ= -1.4793 XYY= 0.0000 + XXY= -0.7872 XXZ= -0.8336 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8336 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.4137 YYYY= -9.4137 ZZZZ= -9.2217 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3500 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.1379 XXZZ= -3.1392 YYZZ= -3.1392 + XXYZ= 0.3500 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.190567219859D+01 E-N=-1.556546670689D+02 KE= 5.609190403674D+01 + Symmetry A' KE= 5.354500631609D+01 + Symmetry A" KE= 2.546897720651D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.539127 22.124772 + 2 (A1)--O -1.131988 1.780743 + 3 (E)--O -0.612927 1.273449 + 4 (E)--O -0.612927 1.273449 + 5 (A1)--O -0.422830 1.593539 + 6 (A1)--V 0.185855 0.689569 + 7 (E)--V 0.269854 0.680184 + 8 (E)--V 0.269854 0.680184 + 9 (E)--V 0.726638 1.511419 + 10 (E)--V 0.726638 1.511419 + 11 (A1)--V 0.884947 2.210155 + 12 (A1)--V 0.998856 2.660714 + 13 (E)--V 1.073018 2.569840 + 14 (E)--V 1.073018 2.569840 + 15 (E)--V 1.311660 1.820199 + 16 (E)--V 1.311660 1.820199 + 17 (A1)--V 1.382606 2.300665 + 18 (A2)--V 1.768490 2.146093 + 19 (A1)--V 1.922035 2.705899 + 20 (E)--V 1.956386 2.332418 + 21 (E)--V 1.956386 2.332418 + 22 (E)--V 2.296043 3.457276 + 23 (E)--V 2.296043 3.457276 + 24 (A1)--V 2.574855 3.633245 + 25 (E)--V 2.819739 3.547333 + 26 (E)--V 2.819739 3.547333 + 27 (A1)--V 2.939908 4.447076 + 28 (E)--V 3.314420 4.912561 + 29 (E)--V 3.314420 4.912561 + Total kinetic energy from orbitals= 5.609190403674D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3N1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.0171943 + 3,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433 + ,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.1 + 955078\MP2=-56.3823321\MP3=-56.3960015\PUHF=-56.1955078\PMP2-0=-56.382 + 3321\MP4SDQ=-56.3982177\CCSD=-56.3986073\CCSD(T)=-56.4024628\RMSD=2.17 + 7e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ + + + THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. + + -- ZIGGY + Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:02:29 2019. diff --git a/Ref/Molecules/g09/NO.inp b/Ref/Molecules/g09/NO.inp deleted file mode 100644 index 3e71fdd..0000000 --- a/Ref/Molecules/g09/NO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -N -O,1,r - -r=1.15122729 diff --git a/Ref/Molecules/g09/NO.out b/Ref/Molecules/g09/NO.out new file mode 100644 index 0000000..9f75d75 --- /dev/null +++ b/Ref/Molecules/g09/NO.out @@ -0,0 +1,1312 @@ + Entering Gaussian System, Link 0=g09 + Input=NO.inp + Output=NO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39996.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39997. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:02:29 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + O 1 r + Variables: + r 1.15123 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 16 + AtmWgt= 14.0030740 15.9949146 + NucSpn= 2 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 0.0000000 + AtZNuc= 7.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.151227 + --------------------------------------------------------------------- + Stoichiometry NO(2) + Framework group C*V[C*(NO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 -0.613988 + 2 8 0 0.000000 0.000000 0.537239 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 + Leave Link 202 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.160268957229 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.160268957229 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.160268957229 + 0.8170000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.015235337575 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.015235337575 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.015235337575 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.015235337575 + 0.1185000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 25.7411581001 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 2.90D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -129.203921606914 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) + Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Leave Link 401 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941773. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -129.235641222258 + DIIS: error= 5.02D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -129.235641222258 IErMin= 1 ErrMin= 5.02D-02 + ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 4.71D-02 + IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.192 Goal= None Shift= 0.000 + GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.51D-03 MaxDP=3.60D-02 OVMax= 4.05D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -129.243577385653 Delta-E= -0.007936163396 Rises=F Damp=T + DIIS: error= 2.69D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -129.243577385653 IErMin= 2 ErrMin= 2.69D-02 + ErrMax= 2.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 4.71D-02 + IDIUse=3 WtCom= 7.31D-01 WtEn= 2.69D-01 + Coeff-Com: -0.926D+00 0.193D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.677D+00 0.168D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.20D-03 MaxDP=2.12D-02 DE=-7.94D-03 OVMax= 2.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -129.252028249156 Delta-E= -0.008450863502 Rises=F Damp=F + DIIS: error= 7.20D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -129.252028249156 IErMin= 3 ErrMin= 7.20D-03 + ErrMax= 7.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 1.25D-02 + IDIUse=3 WtCom= 9.28D-01 WtEn= 7.20D-02 + Coeff-Com: -0.540D+00 0.100D+01 0.540D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.501D+00 0.928D+00 0.573D+00 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=8.52D-04 MaxDP=1.08D-02 DE=-8.45D-03 OVMax= 9.57D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -129.253300866083 Delta-E= -0.001272616928 Rises=F Damp=F + DIIS: error= 1.83D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -129.253300866083 IErMin= 4 ErrMin= 1.83D-03 + ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 2.06D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 + Coeff-Com: 0.140D-01-0.263D-01-0.191D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.137D-01-0.259D-01-0.187D+00 0.120D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.01D-04 MaxDP=5.31D-03 DE=-1.27D-03 OVMax= 4.28D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -129.253452539623 Delta-E= -0.000151673539 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -129.253452539623 IErMin= 5 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 6.04D-05 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 + Coeff-Com: -0.167D-02 0.794D-02-0.169D+00 0.838D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.164D-02 0.784D-02-0.167D+00 0.828D-01 0.108D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.61D-04 MaxDP=3.05D-03 DE=-1.52D-04 OVMax= 2.28D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -129.253527569104 Delta-E= -0.000075029482 Rises=F Damp=F + DIIS: error= 7.40D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -129.253527569104 IErMin= 6 ErrMin= 7.40D-04 + ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 4.45D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03 + Coeff-Com: -0.125D-01 0.254D-01-0.326D-01 0.105D+00-0.431D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D-01 0.252D-01-0.324D-01 0.104D+00-0.427D+00 0.134D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=1.59D-04 MaxDP=2.27D-03 DE=-7.50D-05 OVMax= 1.89D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -129.253556849515 Delta-E= -0.000029280411 Rises=F Damp=F + DIIS: error= 4.95D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -129.253556849515 IErMin= 7 ErrMin= 4.95D-04 + ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 9.90D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 + Coeff-Com: 0.200D-02-0.403D-02-0.115D-02 0.326D-01-0.107D+00-0.105D+01 + Coeff-Com: 0.212D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.199D-02-0.401D-02-0.114D-02 0.325D-01-0.106D+00-0.104D+01 + Coeff: 0.212D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=3.07D-03 DE=-2.93D-05 OVMax= 2.74D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -129.253575506544 Delta-E= -0.000018657029 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -129.253575506544 IErMin= 8 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.37D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: 0.120D-02-0.192D-02-0.147D-01-0.303D-01 0.432D+00-0.138D+00 + Coeff-Com: -0.103D+01 0.178D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.119D-02-0.191D-02-0.147D-01-0.303D-01 0.431D+00-0.138D+00 + Coeff: -0.103D+01 0.178D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=6.00D-05 MaxDP=8.77D-04 DE=-1.87D-05 OVMax= 1.01D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -129.253576791015 Delta-E= -0.000001284470 Rises=F Damp=F + DIIS: error= 1.51D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -129.253576791015 IErMin= 9 ErrMin= 1.51D-05 + ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00 + Coeff-Com: 0.630D-01-0.465D+00 0.134D+01 + Coeff: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00 + Coeff: 0.630D-01-0.465D+00 0.134D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=5.66D-06 MaxDP=5.80D-05 DE=-1.28D-06 OVMax= 9.92D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -129.253576809609 Delta-E= -0.000000018594 Rises=F Damp=F + DIIS: error= 7.47D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -129.253576809609 IErMin=10 ErrMin= 7.47D-06 + ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01 + Coeff-Com: -0.255D-01 0.104D+00-0.326D+00 0.126D+01 + Coeff: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01 + Coeff: -0.255D-01 0.104D+00-0.326D+00 0.126D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=5.78D-05 DE=-1.86D-08 OVMax= 5.55D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -129.253576813832 Delta-E= -0.000000004223 Rises=F Damp=F + DIIS: error= 4.09D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -129.253576813832 IErMin=11 ErrMin= 4.09D-07 + ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02 + Coeff-Com: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01 + Coeff: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02 + Coeff: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.11D-07 MaxDP=4.61D-06 DE=-4.22D-09 OVMax= 3.87D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -129.253576813848 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -129.253576813848 IErMin=12 ErrMin= 1.04D-07 + ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 4.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03 + Coeff-Com: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01 + Coeff: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03 + Coeff: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=5.31D-08 MaxDP=7.06D-07 DE=-1.68D-11 OVMax= 6.47D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -129.253576813850 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.00D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -129.253576813850 IErMin=13 ErrMin= 8.00D-09 + ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 2.85D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04 + Coeff-Com: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04 + Coeff: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00 + Coeff: 0.123D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.40D-09 MaxDP=4.49D-08 DE=-1.08D-12 OVMax= 4.63D-08 + + SCF Done: E(ROHF) = -129.253576814 A.U. after 13 cycles + NFock= 13 Conv=0.34D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.290827727110D+02 PE=-3.567790576130D+02 EE= 7.270154998808D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 4.81D-05 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 6.18D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 6 NOB= 5 NVA= 20 NVB= 21 + Singles contribution to E2= -0.4160041077D-02 + Leave Link 801 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33372079 + LASXX= 10883 LTotXX= 10883 LenRXX= 10883 + LTotAB= 13266 MaxLAS= 72540 LenRXY= 72540 + NonZer= 79092 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804319 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33372079 + LASXX= 9480 LTotXX= 9480 LenRXX= 60450 + LTotAB= 6802 MaxLAS= 60450 LenRXY= 6802 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 788148 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1164649556D-01 E2= -0.4285845264D-01 + alpha-beta T2 = 0.7231272061D-01 E2= -0.2358916553D+00 + beta-beta T2 = 0.1615271280D-01 E2= -0.4669123830D-01 + ANorm= 0.1049805004D+01 + E2 = -0.3296013873D+00 EUMP2 = -0.12958317820116D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.12925357681D+03 E(PMP2)= -0.12958317820D+03 + Leave Link 804 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= -0.90202846D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.2181921D-02 conv= 1.00D-05. + RLE energy= -0.3243869295 + E3= 0.61621009D-02 EROMP3= -0.12957701610D+03 + E4(SDQ)= -0.11794096D-01 ROMP4(SDQ)= -0.12958881020D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32430017 E(Corr)= -129.57787698 + NORM(A)= 0.10477713D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.0389128D-01 conv= 1.00D-05. + RLE energy= -0.3231005236 + DE(Corr)= -0.31735162 E(CORR)= -129.57092843 Delta= 6.95D-03 + NORM(A)= 0.10471761D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2758367D-01 conv= 1.00D-05. + RLE energy= -0.3277028609 + DE(Corr)= -0.32004402 E(CORR)= -129.57362084 Delta=-2.69D-03 + NORM(A)= 0.10496188D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0923030D-01 conv= 1.00D-05. + RLE energy= -0.3348675119 + DE(Corr)= -0.32444240 E(CORR)= -129.57801921 Delta=-4.40D-03 + NORM(A)= 0.10610997D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1419726D-01 conv= 1.00D-05. + RLE energy= -0.3330181045 + DE(Corr)= -0.33713194 E(CORR)= -129.59070876 Delta=-1.27D-02 + NORM(A)= 0.10570613D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.2629025D-03 conv= 1.00D-05. + RLE energy= -0.3329069613 + DE(Corr)= -0.33284470 E(CORR)= -129.58642152 Delta= 4.29D-03 + NORM(A)= 0.10571970D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.7532595D-03 conv= 1.00D-05. + RLE energy= -0.3328919975 + DE(Corr)= -0.33290167 E(CORR)= -129.58647849 Delta=-5.70D-05 + NORM(A)= 0.10572193D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 7.4744246D-04 conv= 1.00D-05. + RLE energy= -0.3329040336 + DE(Corr)= -0.33290729 E(CORR)= -129.58648410 Delta=-5.62D-06 + NORM(A)= 0.10572225D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.9056722D-04 conv= 1.00D-05. + RLE energy= -0.3329012958 + DE(Corr)= -0.33290006 E(CORR)= -129.58647688 Delta= 7.22D-06 + NORM(A)= 0.10572214D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1245738D-04 conv= 1.00D-05. + RLE energy= -0.3329034691 + DE(Corr)= -0.33290190 E(CORR)= -129.58647872 Delta=-1.84D-06 + NORM(A)= 0.10572227D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.4248878D-05 conv= 1.00D-05. + RLE energy= -0.3329023793 + DE(Corr)= -0.33290201 E(CORR)= -129.58647882 Delta=-1.02D-07 + NORM(A)= 0.10572231D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0116349D-05 conv= 1.00D-05. + RLE energy= -0.3329028694 + DE(Corr)= -0.33290278 E(CORR)= -129.58647960 Delta=-7.76D-07 + NORM(A)= 0.10572230D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1005850D-05 conv= 1.00D-05. + RLE energy= -0.3329026077 + DE(Corr)= -0.33290254 E(CORR)= -129.58647936 Delta= 2.39D-07 + NORM(A)= 0.10572229D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.8874488D-06 conv= 1.00D-05. + RLE energy= -0.3329025139 + DE(Corr)= -0.33290259 E(CORR)= -129.58647941 Delta=-4.94D-08 + NORM(A)= 0.10572227D+01 + CI/CC converged in 14 iterations to DelEn=-4.94D-08 Conv= 1.00D-07 ErrA1= 4.89D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 6 9 8 -0.120428D+00 + Largest amplitude= 1.20D-01 + Time for triples= 7.23 seconds. + T4(CCSD)= -0.12996301D-01 + T5(CCSD)= 0.14333575D-02 + CCSD(T)= -0.12959804235D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 11.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) + Virtual (?A) (SG) (?A) (?A) (SG) (SG) (SG) (?A) (?A) (?B) + (?B) (PI) (PI) (?B) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225 + Alpha occ. eigenvalues -- -0.69496 -0.65203 -0.40644 + Alpha virt. eigenvalues -- 0.09812 0.50954 0.86857 0.92486 0.95746 + Alpha virt. eigenvalues -- 1.00222 1.11761 1.17371 1.21222 1.90657 + Alpha virt. eigenvalues -- 1.90658 1.94020 1.97143 1.98525 2.82357 + Alpha virt. eigenvalues -- 2.90669 2.90679 3.49380 3.50291 3.87786 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225 + 1 1 N 1S 0.00013 0.99735 -0.12154 0.15222 -0.09516 + 2 2S -0.00026 0.01456 0.26856 -0.37361 0.18477 + 3 3S 0.00262 -0.00172 0.12245 -0.34550 0.47917 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00019 0.00267 0.19905 0.02741 -0.47079 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00142 0.00004 0.01951 0.04663 -0.17440 + 10 6D 0 -0.00051 0.00100 0.03476 0.00116 -0.03445 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00003 -0.00024 0.00140 0.00095 -0.00096 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.99720 -0.00029 -0.17971 -0.13345 -0.02270 + 16 2S 0.01545 0.00010 0.38702 0.29808 0.03901 + 17 3S -0.00539 -0.00114 0.33815 0.42997 0.11296 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00194 0.00034 -0.17081 0.32474 0.40286 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00196 0.00121 -0.05454 0.16442 0.24886 + 24 6D 0 0.00027 -0.00068 0.02116 -0.02063 -0.02064 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00016 0.00004 0.00086 -0.00121 -0.00016 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O V V + Eigenvalues -- -0.69496 -0.65203 -0.40644 0.09812 0.50954 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.07952 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.02983 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.06744 + 4 4PX 0.00000 0.34122 0.00000 0.48300 0.00000 + 5 4PY 0.31169 0.00000 0.62827 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.17436 + 7 5PX 0.00000 0.21126 0.00000 0.63544 0.00000 + 8 5PY 0.15740 0.00000 0.48697 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.96169 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01079 + 11 6D+1 0.00000 0.05431 0.00000 -0.00730 0.00000 + 12 6D-1 0.04471 0.00000 -0.00788 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00156 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.11575 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.16705 + 17 3S 0.00000 0.00000 0.00000 0.00000 2.16735 + 18 4PX 0.00000 0.50321 0.00000 -0.40306 0.00000 + 19 4PY 0.55608 0.00000 -0.40333 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.22370 + 21 5PX 0.00000 0.33746 0.00000 -0.50085 0.00000 + 22 5PY 0.35419 0.00000 -0.38194 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.32599 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.02827 + 25 6D+1 0.00000 -0.03616 0.00000 -0.01068 0.00000 + 26 6D-1 -0.02950 0.00000 -0.01060 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00127 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.86857 0.92486 0.95746 1.00222 1.11761 + 1 1 N 1S 0.00000 0.00000 -0.01116 0.05539 0.02772 + 2 2S 0.00000 0.00000 0.25504 -1.55040 0.18165 + 3 3S 0.00000 0.00000 -0.00064 1.86120 0.83031 + 4 4PX 0.00000 -0.97397 0.00000 0.00000 0.00000 + 5 4PY -0.91873 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.99183 0.13510 -0.20694 + 7 5PX 0.00000 1.04014 0.00000 0.00000 0.00000 + 8 5PY 1.13188 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.92933 0.17283 0.56425 + 10 6D 0 0.00000 0.00000 -0.06567 0.00919 0.26916 + 11 6D+1 0.00000 -0.07193 0.00000 0.00000 0.00000 + 12 6D-1 -0.05932 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00409 0.00611 0.00037 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.04832 0.01572 0.02956 + 16 2S 0.00000 0.00000 -0.14318 -0.23535 -0.09482 + 17 3S 0.00000 0.00000 0.30233 -0.33281 -0.70319 + 18 4PX 0.00000 -0.18260 0.00000 0.00000 0.00000 + 19 4PY -0.18279 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.11693 -0.17437 -0.86371 + 21 5PX 0.00000 0.03023 0.00000 0.00000 0.00000 + 22 5PY -0.06691 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.49660 0.24063 1.46190 + 24 6D 0 0.00000 0.00000 0.12953 -0.08886 -0.04530 + 25 6D+1 0.00000 0.05869 0.00000 0.00000 0.00000 + 26 6D-1 0.04871 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00026 0.00149 -0.00131 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.17371 1.21222 1.90657 1.90658 1.94020 + 1 1 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.03208 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.15441 0.00000 0.00000 + 4 4PX 0.00000 0.23753 0.00000 0.00000 0.00000 + 5 4PY 0.16302 0.00000 0.00000 0.00000 -0.14370 + 6 4PZ 0.00000 0.00000 -0.00288 0.00000 0.00000 + 7 5PX 0.00000 -0.63009 0.00000 0.00000 0.00000 + 8 5PY -0.61855 0.00000 0.00000 0.00000 0.18250 + 9 5PZ 0.00000 0.00000 -0.08753 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.01034 0.00000 0.00000 + 11 6D+1 0.00000 -0.08711 0.00000 0.00000 0.00000 + 12 6D-1 -0.07682 0.00000 0.00000 0.00000 0.88100 + 13 6D+2 0.00000 0.00000 0.96326 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.96445 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00015 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.09201 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.21056 0.00000 0.00000 + 18 4PX 0.00000 -0.93415 0.00000 0.00000 0.00000 + 19 4PY -0.90778 0.00000 0.00000 0.00000 -0.20038 + 20 4PZ 0.00000 0.00000 0.00566 0.00000 0.00000 + 21 5PX 0.00000 1.26322 0.00000 0.00000 0.00000 + 22 5PY 1.29617 0.00000 0.00000 0.00000 -0.18125 + 23 5PZ 0.00000 0.00000 -0.07792 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 -0.00223 0.00000 0.00000 + 25 6D+1 0.00000 0.02757 0.00000 0.00000 0.00000 + 26 6D-1 0.02748 0.00000 0.00000 0.00000 -0.30482 + 27 6D+2 0.00000 0.00000 0.18773 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.18778 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.97143 1.98525 2.82357 2.90669 2.90679 + 1 1 N 1S 0.00000 0.00734 -0.05052 0.00000 0.00053 + 2 2S 0.00000 0.46048 -0.27563 0.00000 0.00003 + 3 3S 0.00000 -3.05437 0.99721 0.00000 0.00262 + 4 4PX -0.16403 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.10658 0.11690 0.00000 -0.00091 + 7 5PX 0.18080 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -1.79004 0.81237 0.00000 0.00053 + 10 6D 0 0.00000 -0.25212 1.21822 0.00000 -0.00430 + 11 6D+1 0.87903 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 -0.04701 -0.00343 0.00000 -0.28115 + 14 6D-2 0.00000 0.00000 0.00000 -0.28115 0.00000 + 15 2 O 1S 0.00000 -0.00986 0.03252 0.00000 -0.00017 + 16 2S 0.00000 -1.88925 -0.51231 0.00000 0.00910 + 17 3S 0.00000 4.39176 -0.80743 0.00000 -0.00860 + 18 4PX -0.21873 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.04195 0.71269 0.00000 -0.00433 + 21 5PX -0.16727 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.65750 0.07303 0.00000 0.00543 + 24 6D 0 0.00000 -0.09092 0.06221 0.00000 -0.00085 + 25 6D+1 -0.30225 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 -0.00591 0.00431 0.00000 0.98686 + 28 6D-2 0.00000 0.00000 0.00000 0.98688 0.00000 + 26 27 28 + V V V + Eigenvalues -- 3.49380 3.50291 3.87786 + 1 1 N 1S 0.00000 0.00000 0.04498 + 2 2S 0.00000 0.00000 -0.49957 + 3 3S 0.00000 0.00000 -1.62330 + 4 4PX 0.13123 0.00000 0.00000 + 5 4PY 0.00000 0.12541 0.00000 + 6 4PZ 0.00000 0.00000 -0.80229 + 7 5PX 0.28630 0.00000 0.00000 + 8 5PY 0.00000 0.28809 0.00000 + 9 5PZ 0.00000 0.00000 -0.93072 + 10 6D 0 0.00000 0.00000 -0.64056 + 11 6D+1 0.73021 0.00000 0.00000 + 12 6D-1 0.00000 0.73077 0.00000 + 13 6D+2 0.00000 0.00000 -0.00091 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.06132 + 16 2S 0.00000 0.00000 -0.50471 + 17 3S 0.00000 0.00000 2.39764 + 18 4PX -0.01975 0.00000 0.00000 + 19 4PY 0.00000 -0.01914 0.00000 + 20 4PZ 0.00000 0.00000 -0.30059 + 21 5PX -0.36809 0.00000 0.00000 + 22 5PY 0.00000 -0.36895 0.00000 + 23 5PZ 0.00000 0.00000 -1.28438 + 24 6D 0 0.00000 0.00000 1.25125 + 25 6D+1 1.06423 0.00000 0.00000 + 26 6D-1 0.00000 1.06421 0.00000 + 27 6D+2 0.00000 0.00000 0.00044 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04170 + 2 2S -0.09257 0.24606 + 3 3S -0.11479 0.25048 0.36397 + 4 4PX 0.00000 0.00000 0.00000 0.11643 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.49187 + 6 4PZ 0.02745 -0.04374 -0.21069 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07208 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.35500 + 9 5PZ 0.02137 -0.04441 -0.09728 0.00000 0.00000 + 10 6D 0 0.00022 0.00255 -0.01265 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01853 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00899 + 13 6D+2 -0.00017 -0.00016 -0.00062 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00353 -0.00286 0.01584 0.00000 0.00000 + 16 2S -0.00527 -0.00022 -0.03687 0.00000 0.00000 + 17 3S 0.01246 -0.04897 -0.05303 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17170 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08007 + 20 4PZ 0.03219 -0.09275 0.05992 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11515 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.12956 + 23 5PZ 0.00918 -0.03008 0.05576 0.00000 0.00000 + 24 6D 0 -0.00443 0.00957 -0.00017 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01234 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01586 + 27 6D+2 -0.00023 0.00065 0.00045 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26202 + 7 5PX 0.00000 0.04463 + 8 5PY 0.00000 0.00000 0.26191 + 9 5PZ 0.08727 0.00000 0.00000 0.03297 + 10 6D 0 0.02317 0.00000 0.00000 0.00674 0.00240 + 11 6D+1 0.00000 0.01147 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00320 0.00000 0.00000 + 13 6D+2 0.00076 0.00000 0.00000 0.00024 0.00008 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02894 0.00000 0.00000 -0.00435 -0.00613 + 16 2S 0.06684 0.00000 0.00000 0.01467 0.01245 + 17 3S 0.02591 0.00000 0.00000 0.00694 0.00836 + 18 4PX 0.00000 0.10631 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.10888 0.00000 0.00000 + 20 4PZ -0.21476 0.00000 0.00000 -0.05845 -0.01944 + 21 5PX 0.00000 0.07129 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.13024 0.00000 0.00000 + 23 5PZ -0.12351 0.00000 0.00000 -0.03679 -0.01028 + 24 6D 0 0.01336 0.00000 0.00000 0.00305 0.00142 + 25 6D+1 0.00000 -0.00764 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00981 0.00000 0.00000 + 27 6D+2 0.00021 0.00000 0.00000 -0.00001 0.00003 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00295 + 12 6D-1 0.00000 0.00206 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502 + 16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481 + 17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609 + 18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02804 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372 + 21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01885 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583 + 24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031 + 25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00124 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.24040 + 17 3S 0.26336 0.31201 + 18 4PX 0.00000 0.00000 0.25322 + 19 4PY 0.00000 0.00000 0.00000 0.47190 + 20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693 + 21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.35101 0.00000 + 23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296 + 24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863 + 25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01213 0.00000 + 27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.11388 + 22 5PY 0.00000 0.27133 + 23 5PZ 0.00000 0.00000 0.09194 + 24 6D 0 0.00000 0.00000 -0.00968 0.00130 + 25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131 + 26 6D-1 0.00000 -0.00640 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00098 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04170 + 2 2S -0.09257 0.24606 + 3 3S -0.11479 0.25048 0.36397 + 4 4PX 0.00000 0.00000 0.00000 0.11643 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.09715 + 6 4PZ 0.02745 -0.04374 -0.21069 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07208 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04906 + 9 5PZ 0.02137 -0.04441 -0.09728 0.00000 0.00000 + 10 6D 0 0.00022 0.00255 -0.01265 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01853 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01394 + 13 6D+2 -0.00017 -0.00016 -0.00062 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00353 -0.00286 0.01584 0.00000 0.00000 + 16 2S -0.00527 -0.00022 -0.03687 0.00000 0.00000 + 17 3S 0.01246 -0.04897 -0.05303 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17170 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17333 + 20 4PZ 0.03219 -0.09275 0.05992 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11515 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11040 + 23 5PZ 0.00918 -0.03008 0.05576 0.00000 0.00000 + 24 6D 0 -0.00443 0.00957 -0.00017 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01234 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00919 + 27 6D+2 -0.00023 0.00065 0.00045 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26202 + 7 5PX 0.00000 0.04463 + 8 5PY 0.00000 0.00000 0.02478 + 9 5PZ 0.08727 0.00000 0.00000 0.03297 + 10 6D 0 0.02317 0.00000 0.00000 0.00674 0.00240 + 11 6D+1 0.00000 0.01147 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00704 0.00000 0.00000 + 13 6D+2 0.00076 0.00000 0.00000 0.00024 0.00008 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02894 0.00000 0.00000 -0.00435 -0.00613 + 16 2S 0.06684 0.00000 0.00000 0.01467 0.01245 + 17 3S 0.02591 0.00000 0.00000 0.00694 0.00836 + 18 4PX 0.00000 0.10631 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.08753 0.00000 0.00000 + 20 4PZ -0.21476 0.00000 0.00000 -0.05845 -0.01944 + 21 5PX 0.00000 0.07129 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.05575 0.00000 0.00000 + 23 5PZ -0.12351 0.00000 0.00000 -0.03679 -0.01028 + 24 6D 0 0.01336 0.00000 0.00000 0.00305 0.00142 + 25 6D+1 0.00000 -0.00764 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00464 0.00000 0.00000 + 27 6D+2 0.00021 0.00000 0.00000 -0.00001 0.00003 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00295 + 12 6D-1 0.00000 0.00200 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502 + 16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481 + 17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609 + 18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02486 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372 + 21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01584 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583 + 24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031 + 25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00132 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.24040 + 17 3S 0.26336 0.31201 + 18 4PX 0.00000 0.00000 0.25322 + 19 4PY 0.00000 0.00000 0.00000 0.30923 + 20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693 + 21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.19696 0.00000 + 23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296 + 24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863 + 25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01640 0.00000 + 27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.11388 + 22 5PY 0.00000 0.12545 + 23 5PZ 0.00000 0.00000 0.09194 + 24 6D 0 0.00000 0.00000 -0.00968 0.00130 + 25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131 + 26 6D-1 0.00000 -0.01045 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00087 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08340 + 2 2S -0.04007 0.49211 + 3 3S -0.04172 0.39837 0.72795 + 4 4PX 0.00000 0.00000 0.00000 0.23286 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.58902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07528 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.21099 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00008 0.00168 0.00000 0.00000 + 16 2S -0.00009 -0.00007 -0.02175 0.00000 0.00000 + 17 3S 0.00142 -0.03177 -0.05668 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.02552 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00693 + 20 4PZ -0.00127 0.03682 -0.02161 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.05242 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00436 + 23 5PZ -0.00241 0.03314 -0.06322 0.00000 0.00000 + 24 6D 0 -0.00037 0.00421 -0.00003 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00393 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00399 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.52404 + 7 5PX 0.00000 0.08926 + 8 5PY 0.00000 0.00000 0.28669 + 9 5PZ 0.09113 0.00000 0.00000 0.06594 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00480 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.00174 0.00000 0.00000 -0.00092 -0.00095 + 16 2S 0.02965 0.00000 0.00000 0.01444 0.00813 + 17 3S 0.01392 0.00000 0.00000 0.00881 0.00321 + 18 4PX 0.00000 0.03705 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00372 0.00000 0.00000 + 20 4PZ 0.11579 0.00000 0.00000 0.01499 0.01191 + 21 5PX 0.00000 0.07879 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.04116 0.00000 0.00000 + 23 5PZ 0.05531 0.00000 0.00000 0.00622 -0.00016 + 24 6D 0 0.00703 0.00000 0.00000 -0.00012 0.00051 + 25 6D+1 0.00000 0.00211 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00199 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00590 + 12 6D-1 0.00000 0.00406 + 13 6D+2 0.00000 0.00000 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09004 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04270 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04635 + 18 4PX 0.01127 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01091 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00963 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00912 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00134 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00087 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.48079 + 17 3S 0.41727 0.62402 + 18 4PX 0.00000 0.00000 0.50643 + 19 4PY 0.00000 0.00000 0.00000 0.78113 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.59386 + 21 5PX 0.00000 0.00000 0.17025 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.27468 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.16338 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.22777 + 22 5PY 0.00000 0.39678 + 23 5PZ 0.00000 0.00000 0.18389 + 24 6D 0 0.00000 0.00000 0.00000 0.00260 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00262 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00185 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99889 0.99945 0.99945 0.00000 + 2 2S 0.89268 0.44634 0.44634 0.00000 + 3 3S 0.92299 0.46149 0.46149 0.00000 + 4 4PX 0.39001 0.19500 0.19500 0.00000 + 5 4PY 0.80656 0.64432 0.16224 0.48208 + 6 4PZ 0.83514 0.41757 0.41757 0.00000 + 7 5PX 0.28248 0.14124 0.14124 0.00000 + 8 5PY 0.45478 0.35769 0.09709 0.26060 + 9 5PZ 0.20050 0.10025 0.10025 0.00000 + 10 6D 0 0.02745 0.01372 0.01372 0.00000 + 11 6D+1 0.02814 0.01407 0.01407 0.00000 + 12 6D-1 0.02496 0.01322 0.01174 0.00148 + 13 6D+2 0.00001 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 1.99898 0.99949 0.99949 0.00000 + 16 2S 0.88568 0.44284 0.44284 0.00000 + 17 3S 0.93385 0.46693 0.46693 0.00000 + 18 4PX 0.75052 0.37526 0.37526 0.00000 + 19 4PY 1.06993 0.62871 0.44122 0.18749 + 20 4PZ 0.91387 0.45693 0.45693 0.00000 + 21 5PX 0.53885 0.26943 0.26943 0.00000 + 22 5PY 0.63506 0.35078 0.28428 0.06650 + 23 5PZ 0.37615 0.18807 0.18807 0.00000 + 24 6D 0 0.01383 0.00692 0.00692 0.00000 + 25 6D+1 0.00999 0.00500 0.00500 0.00000 + 26 6D-1 0.00870 0.00528 0.00342 0.00186 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.494001 0.370580 + 2 O 0.370580 7.764840 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.951416 -0.207259 + 2 O -0.207259 0.463102 + Mulliken charges and spin densities: + 1 2 + 1 N 0.135419 0.744157 + 2 O -0.135419 0.255843 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.135419 0.744157 + 2 O -0.135419 0.255843 + Electronic spatial extent (au): = 40.8796 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.3516 Tot= 0.3516 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.4924 YY= -10.4884 ZZ= -11.2380 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9138 YY= -0.0821 ZZ= -0.8317 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0959 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.2969 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.6278 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.7105 YYYY= -7.7613 ZZZZ= -29.4713 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4120 XXZZ= -5.6317 YYZZ= -6.4559 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.574115810010D+01 E-N=-3.567790575994D+02 KE= 1.290827727110D+02 + Symmetry A1 KE= 1.184458362706D+02 + Symmetry A2 KE= 1.221529105498D-36 + Symmetry B1 KE= 3.932059455610D+00 + Symmetry B2 KE= 6.704876984746D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.698916 29.205130 + 2 O -15.734631 22.139835 + 3 O -1.614606 2.817170 + 4 O -0.960183 2.794853 + 5 O -0.772249 2.265929 + 6 O -0.694959 2.129779 + 7 O -0.652034 1.966030 + 8 O -0.406444 2.445320 + 9 V 0.098118 2.065146 + 10 V 0.509538 1.843038 + 11 V 0.868575 2.577819 + 12 V 0.924862 2.849835 + 13 V 0.957460 3.313031 + 14 V 1.002216 2.945759 + 15 V 1.117608 3.539503 + 16 V 1.173710 3.373382 + 17 V 1.212216 3.617823 + 18 V 1.906567 2.849989 + 19 V 1.906576 2.846544 + 20 V 1.940196 3.158756 + 21 V 1.971429 3.183309 + 22 V 1.985255 4.006213 + 23 V 2.823568 4.875284 + 24 V 2.906692 4.203362 + 25 V 2.906794 4.203407 + 26 V 3.493803 4.832260 + 27 V 3.502907 4.829348 + 28 V 3.877861 6.130495 + Total kinetic energy from orbitals= 1.315280926237D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.981762 1.937119 -0.955358 + 2 Atom -0.663605 1.228628 -0.565023 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.9818 -37.864 -13.511 -12.630 1.0000 0.0000 0.0000 + 1 N(14) Bbb -0.9554 -36.846 -13.148 -12.291 0.0000 0.0000 1.0000 + Bcc 1.9371 74.710 26.659 24.921 0.0000 1.0000 0.0000 + + Baa -0.6636 48.018 17.134 16.017 1.0000 0.0000 0.0000 + 2 O(17) Bbb -0.5650 40.885 14.589 13.638 0.0000 0.0000 1.0000 + Bcc 1.2286 -88.903 -31.723 -29.655 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N1O1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.15122729\\V + ersion=ES64L-G09RevD.01\HF=-129.2535768\MP2=-129.5831782\MP3=-129.5770 + 161\PUHF=-129.2535768\PMP2-0=-129.5831782\MP4SDQ=-129.5888102\CCSD=-12 + 9.5864794\CCSD(T)=-129.5980423\RMSD=3.404e-09\PG=C*V [C*(N1O1)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:00 2019. diff --git a/Ref/Molecules/g09/Na2.inp b/Ref/Molecules/g09/Na2.inp deleted file mode 100644 index d1f0ef9..0000000 --- a/Ref/Molecules/g09/Na2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Na -Na,1,R - -R=3.0149584 diff --git a/Ref/Molecules/g09/Na2.out b/Ref/Molecules/g09/Na2.out new file mode 100644 index 0000000..8fecb6f --- /dev/null +++ b/Ref/Molecules/g09/Na2.out @@ -0,0 +1,1615 @@ + Entering Gaussian System, Link 0=g09 + Input=Na2.inp + Output=Na2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39998.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39999. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Na 1 R + Variables: + R 3.01496 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 23 + AtmWgt= 22.9897697 22.9897697 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 10.4000000 + NMagM= 2.2175200 2.2175200 + AtZNuc= 11.0000000 11.0000000 + Leave Link 101 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 11 0 0.000000 0.000000 3.014958 + --------------------------------------------------------------------- + Stoichiometry Na2 + Framework group D*H[C*(Na.Na)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 1.507479 + 2 11 0 0.000000 0.000000 -1.507479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 + Leave Link 202 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + Atom Na2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 21.2375873045 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -323.299127004220 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1113321. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -323.693296891994 + DIIS: error= 1.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.693296891994 IErMin= 1 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-03 BMatP= 7.85D-03 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.183 Goal= None Shift= 0.000 + GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.77D-03 MaxDP=4.83D-02 OVMax= 4.02D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -323.698096574920 Delta-E= -0.004799682926 Rises=F Damp=T + DIIS: error= 7.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.698096574920 IErMin= 2 ErrMin= 7.60D-03 + ErrMax= 7.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 7.85D-03 + IDIUse=3 WtCom= 9.24D-01 WtEn= 7.60D-02 + Coeff-Com: -0.116D+01 0.216D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+01 0.207D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=3.96D-03 MaxDP=4.24D-02 DE=-4.80D-03 OVMax= 1.09D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -323.704013802846 Delta-E= -0.005917227926 Rises=F Damp=F + DIIS: error= 6.89D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.704013802846 IErMin= 3 ErrMin= 6.89D-04 + ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 2.30D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 + Coeff-Com: 0.396D+00-0.761D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.394D+00-0.755D+00 0.136D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=5.80D-04 MaxDP=7.79D-03 DE=-5.92D-03 OVMax= 3.92D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -323.704055764505 Delta-E= -0.000041961659 Rises=F Damp=F + DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.704055764505 IErMin= 4 ErrMin= 1.02D-04 + ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 4.92D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 + Coeff-Com: -0.408D-01 0.799D-01-0.239D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.408D-01 0.798D-01-0.238D+00 0.120D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=7.95D-05 MaxDP=1.09D-03 DE=-4.20D-05 OVMax= 2.08D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -323.704056363087 Delta-E= -0.000000598582 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.704056363087 IErMin= 5 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 6.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 + Coeff: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=8.51D-06 MaxDP=1.14D-04 DE=-5.99D-07 OVMax= 1.03D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -323.704056378984 Delta-E= -0.000000015897 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.704056378984 IErMin= 6 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 + Coeff: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.60D-05 DE=-1.59D-08 OVMax= 2.64D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -323.704056379451 Delta-E= -0.000000000467 Rises=F Damp=F + DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.704056379451 IErMin= 7 ErrMin= 3.54D-07 + ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 + Coeff-Com: 0.148D+01 + Coeff: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 + Coeff: 0.148D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=2.86D-07 MaxDP=2.38D-06 DE=-4.67D-10 OVMax= 7.35D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -323.704056379470 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 4.05D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.704056379470 IErMin= 8 ErrMin= 4.05D-08 + ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 + Coeff-Com: -0.280D+00 0.121D+01 + Coeff: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 + Coeff: -0.280D+00 0.121D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=2.77D-07 DE=-1.90D-11 OVMax= 7.90D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -323.704056379470 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.60D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -323.704056379470 IErMin= 9 ErrMin= 6.60D-09 + ErrMax= 6.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-16 BMatP= 1.30D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 + Coeff-Com: 0.739D-01-0.400D+00 0.134D+01 + Coeff: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 + Coeff: 0.739D-01-0.400D+00 0.134D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=4.30D-09 MaxDP=3.48D-08 DE= 3.98D-13 OVMax= 5.99D-08 + + SCF Done: E(ROHF) = -323.704056379 A.U. after 9 cycles + NFock= 9 Conv=0.43D-08 -V/T= 1.9998 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 7.62D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 7.62D-05 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 11 NBE= 11 NFC= 10 NFV= 0 + NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25 + Singles contribution to E2= -0.4756456404D-17 + Leave Link 801 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33340300 + LASXX= 1104 LTotXX= 1104 LenRXX= 2406 + LTotAB= 1302 MaxLAS= 11128 LenRXY= 0 + NonZer= 3510 LenScr= 720896 LnRSAI= 11128 + LnScr1= 720896 LExtra= 0 Total= 1455326 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 33340300 + LASXX= 1104 LTotXX= 1104 LenRXX= 2296 + LTotAB= 1192 MaxLAS= 11128 LenRXY= 0 + NonZer= 3400 LenScr= 720896 LnRSAI= 11128 + LnScr1= 720896 LExtra= 0 Total= 1455216 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3228379599D-01 E2= -0.1726009130D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016013679D+01 + E2 = -0.1726009130D-01 EUMP2 = -0.32372131647077D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372131647D+03 + Leave Link 804 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.59089194D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.5605426D-03 conv= 1.00D-05. + RLE energy= -0.0167202967 + E3= -0.53516981D-02 EROMP3= -0.32372666817D+03 + E4(SDQ)= -0.21392798D-02 ROMP4(SDQ)= -0.32372880745D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16702870E-01 E(Corr)= -323.72075925 + NORM(A)= 0.10149488D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3001532D-02 conv= 1.00D-05. + RLE energy= -0.0171260160 + DE(Corr)= -0.21903125E-01 E(CORR)= -323.72595950 Delta=-5.20D-03 + NORM(A)= 0.10157645D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0179781D-02 conv= 1.00D-05. + RLE energy= -0.0182271049 + DE(Corr)= -0.22081815E-01 E(CORR)= -323.72613819 Delta=-1.79D-04 + NORM(A)= 0.10182643D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.2150541D-02 conv= 1.00D-05. + RLE energy= -0.0279255846 + DE(Corr)= -0.22606855E-01 E(CORR)= -323.72666323 Delta=-5.25D-04 + NORM(A)= 0.10521928D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2605737D-02 conv= 1.00D-05. + RLE energy= -0.0267547366 + DE(Corr)= -0.27052698E-01 E(CORR)= -323.73110908 Delta=-4.45D-03 + NORM(A)= 0.10470664D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9654080D-03 conv= 1.00D-05. + RLE energy= -0.0263719422 + DE(Corr)= -0.26538911E-01 E(CORR)= -323.73059529 Delta= 5.14D-04 + NORM(A)= 0.10455260D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1806354D-04 conv= 1.00D-05. + RLE energy= -0.0263808404 + DE(Corr)= -0.26374103E-01 E(CORR)= -323.73043048 Delta= 1.65D-04 + NORM(A)= 0.10455848D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.7361230D-05 conv= 1.00D-05. + RLE energy= -0.0263744695 + DE(Corr)= -0.26378912E-01 E(CORR)= -323.73043529 Delta=-4.81D-06 + NORM(A)= 0.10455560D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7410347D-05 conv= 1.00D-05. + RLE energy= -0.0263761911 + DE(Corr)= -0.26375402E-01 E(CORR)= -323.73043178 Delta= 3.51D-06 + NORM(A)= 0.10455643D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0358328D-05 conv= 1.00D-05. + RLE energy= -0.0263763942 + DE(Corr)= -0.26376230E-01 E(CORR)= -323.73043261 Delta=-8.28D-07 + NORM(A)= 0.10455658D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4227166D-06 conv= 1.00D-05. + RLE energy= -0.0263763474 + DE(Corr)= -0.26376374E-01 E(CORR)= -323.73043275 Delta=-1.44D-07 + NORM(A)= 0.10455656D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1155135D-06 conv= 1.00D-05. + RLE energy= -0.0263763401 + DE(Corr)= -0.26376347E-01 E(CORR)= -323.73043273 Delta= 2.69D-08 + NORM(A)= 0.10455656D+01 + CI/CC converged in 12 iterations to DelEn= 2.69D-08 Conv= 1.00D-07 ErrA1= 1.12D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 11 11 12 12 -0.113569D+00 + Largest amplitude= 1.14D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.32373043273D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 + Alpha occ. eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 + Alpha occ. eigenvalues -- -0.16648 + Alpha virt. eigenvalues -- 0.00477 0.02866 0.02866 0.04109 0.05630 + Alpha virt. eigenvalues -- 0.05630 0.07045 0.11652 0.14906 0.14906 + Alpha virt. eigenvalues -- 0.16076 0.17454 0.19438 0.19438 0.26036 + Alpha virt. eigenvalues -- 0.26036 0.26483 0.28154 0.28154 0.32304 + Alpha virt. eigenvalues -- 0.32304 0.36917 0.42382 0.42382 0.77352 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 + 1 1 Na 1S 0.70893 0.70893 -0.17338 -0.17336 0.00087 + 2 2S -0.00761 -0.00752 0.72876 0.73001 -0.00334 + 3 3S -0.00133 -0.00027 0.00803 0.01916 0.00135 + 4 4S 0.00072 0.00014 -0.00343 -0.01780 -0.00132 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00002 0.00002 0.00429 0.00425 0.70527 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00094 -0.00001 0.00025 -0.00784 0.00720 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00027 -0.00001 0.00008 0.00558 -0.00231 + 14 8D 0 -0.00038 -0.00001 0.00054 0.00291 -0.00039 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S -0.70893 0.70893 -0.17338 0.17336 0.00087 + 20 2S 0.00761 -0.00752 0.72876 -0.73001 -0.00334 + 21 3S 0.00133 -0.00027 0.00803 -0.01916 0.00135 + 22 4S -0.00072 0.00014 -0.00343 0.01780 -0.00132 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00002 -0.00002 -0.00429 0.00425 -0.70527 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00094 0.00001 -0.00025 -0.00784 -0.00720 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00027 0.00001 -0.00008 0.00558 0.00231 + 32 8D 0 0.00038 -0.00001 0.00054 -0.00291 -0.00039 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00128 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00477 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.01070 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00085 + 5 5PX 0.00000 0.70604 0.00000 0.70634 0.00000 + 6 5PY 0.70604 0.00000 0.70634 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 + 8 6PX 0.00000 0.00626 0.00000 0.00606 0.00000 + 9 6PY 0.00626 0.00000 0.00606 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 + 11 7PX 0.00000 -0.00137 0.00000 -0.00244 0.00000 + 12 7PY -0.00137 0.00000 -0.00244 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00411 + 15 8D+1 0.00000 0.00017 0.00000 0.00080 0.00000 + 16 8D-1 0.00017 0.00000 0.00080 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00128 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00477 + 21 3S 0.00000 0.00000 0.00000 0.00000 -0.01070 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00085 + 23 5PX 0.00000 0.70604 0.00000 -0.70634 0.00000 + 24 5PY 0.70604 0.00000 -0.70634 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 + 26 6PX 0.00000 0.00626 0.00000 -0.00606 0.00000 + 27 6PY 0.00626 0.00000 -0.00606 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 + 29 7PX 0.00000 -0.00137 0.00000 0.00244 0.00000 + 30 7PY -0.00137 0.00000 0.00244 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00411 + 33 8D+1 0.00000 -0.00017 0.00000 0.00080 0.00000 + 34 8D-1 -0.00017 0.00000 0.00080 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--V (PIU)--V (PIU)--V (SGG)--V + Eigenvalues -- -0.16648 0.00477 0.02866 0.02866 0.04109 + 1 1 Na 1S 0.02743 0.01520 0.00000 0.00000 -0.00554 + 2 2S -0.15831 -0.08444 0.00000 0.00000 0.01771 + 3 3S 0.32181 0.21023 0.00000 0.00000 -0.18535 + 4 4S 0.24602 -0.64561 0.00000 0.00000 0.57381 + 5 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000 + 6 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000 + 7 5PZ 0.03510 -0.03276 0.00000 0.00000 -0.04397 + 8 6PX 0.00000 0.00000 0.00000 0.03491 0.00000 + 9 6PY 0.00000 0.00000 0.03491 0.00000 0.00000 + 10 6PZ -0.06310 0.04629 0.00000 0.00000 -0.00397 + 11 7PX 0.00000 0.00000 0.00000 0.51811 0.00000 + 12 7PY 0.00000 0.00000 0.51811 0.00000 0.00000 + 13 7PZ -0.01593 0.82240 0.00000 0.00000 0.90353 + 14 8D 0 0.01084 0.00238 0.00000 0.00000 -0.00787 + 15 8D+1 0.00000 0.00000 0.00000 -0.00143 0.00000 + 16 8D-1 0.00000 0.00000 -0.00143 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.02743 -0.01520 0.00000 0.00000 -0.00554 + 20 2S -0.15831 0.08444 0.00000 0.00000 0.01771 + 21 3S 0.32181 -0.21023 0.00000 0.00000 -0.18535 + 22 4S 0.24602 0.64561 0.00000 0.00000 0.57381 + 23 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000 + 24 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000 + 25 5PZ -0.03510 -0.03276 0.00000 0.00000 0.04397 + 26 6PX 0.00000 0.00000 0.00000 0.03491 0.00000 + 27 6PY 0.00000 0.00000 0.03491 0.00000 0.00000 + 28 6PZ 0.06310 0.04629 0.00000 0.00000 0.00397 + 29 7PX 0.00000 0.00000 0.00000 0.51811 0.00000 + 30 7PY 0.00000 0.00000 0.51811 0.00000 0.00000 + 31 7PZ 0.01593 0.82240 0.00000 0.00000 -0.90353 + 32 8D 0 0.01084 -0.00238 0.00000 0.00000 -0.00787 + 33 8D+1 0.00000 0.00000 0.00000 0.00143 0.00000 + 34 8D-1 0.00000 0.00000 0.00143 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.05630 0.05630 0.07045 0.11652 0.14906 + 1 1 Na 1S 0.00000 0.00000 0.01714 0.02138 0.00000 + 2 2S 0.00000 0.00000 -0.14020 0.01210 0.00000 + 3 3S 0.00000 0.00000 -0.06300 1.30411 0.00000 + 4 4S 0.00000 0.00000 6.12093 -1.01992 0.00000 + 5 5PX -0.02210 0.00000 0.00000 0.00000 -0.12174 + 6 5PY 0.00000 -0.02210 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.02707 0.03280 0.00000 + 8 6PX -0.07495 0.00000 0.00000 0.00000 0.86838 + 9 6PY 0.00000 -0.07495 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.00411 -0.17443 0.00000 + 11 7PX 1.38837 0.00000 0.00000 0.00000 -0.56386 + 12 7PY 0.00000 1.38837 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -2.95557 0.61651 0.00000 + 14 8D 0 0.00000 0.00000 0.08186 -0.01482 0.00000 + 15 8D+1 0.01372 0.00000 0.00000 0.00000 -0.01578 + 16 8D-1 0.00000 0.01372 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 -0.01714 0.02138 0.00000 + 20 2S 0.00000 0.00000 0.14020 0.01210 0.00000 + 21 3S 0.00000 0.00000 0.06300 1.30411 0.00000 + 22 4S 0.00000 0.00000 -6.12093 -1.01992 0.00000 + 23 5PX 0.02210 0.00000 0.00000 0.00000 -0.12174 + 24 5PY 0.00000 0.02210 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.02707 -0.03280 0.00000 + 26 6PX 0.07495 0.00000 0.00000 0.00000 0.86838 + 27 6PY 0.00000 0.07495 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.00411 0.17443 0.00000 + 29 7PX -1.38837 0.00000 0.00000 0.00000 -0.56386 + 30 7PY 0.00000 -1.38837 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -2.95557 -0.61651 0.00000 + 32 8D 0 0.00000 0.00000 -0.08186 -0.01482 0.00000 + 33 8D+1 0.01372 0.00000 0.00000 0.00000 0.01578 + 34 8D-1 0.00000 0.01372 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.14906 0.16076 0.17454 0.19438 0.19438 + 1 1 Na 1S 0.00000 0.00818 -0.01602 0.00000 0.00000 + 2 2S 0.00000 0.00406 -0.00373 0.00000 0.00000 + 3 3S 0.00000 0.50337 -0.89692 0.00000 0.00000 + 4 4S 0.00000 -0.49590 7.66839 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.12641 0.00000 + 6 5PY -0.12174 0.00000 0.00000 0.00000 -0.12641 + 7 5PZ 0.00000 -0.13477 0.07150 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.03814 0.00000 + 9 6PY 0.86838 0.00000 0.00000 0.00000 1.03814 + 10 6PZ 0.00000 0.84079 -1.63117 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.99256 0.00000 + 12 7PY -0.56386 0.00000 0.00000 0.00000 -0.99256 + 13 7PZ 0.00000 -0.73102 -2.33930 0.00000 0.00000 + 14 8D 0 0.00000 0.11649 0.33764 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.15665 0.00000 + 16 8D-1 -0.01578 0.00000 0.00000 0.00000 0.15665 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00818 0.01602 0.00000 0.00000 + 20 2S 0.00000 0.00406 0.00373 0.00000 0.00000 + 21 3S 0.00000 0.50337 0.89692 0.00000 0.00000 + 22 4S 0.00000 -0.49590 -7.66839 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.12641 0.00000 + 24 5PY -0.12174 0.00000 0.00000 0.00000 0.12641 + 25 5PZ 0.00000 0.13477 0.07150 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 -1.03814 0.00000 + 27 6PY 0.86838 0.00000 0.00000 0.00000 -1.03814 + 28 6PZ 0.00000 -0.84079 -1.63117 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.99256 0.00000 + 30 7PY -0.56386 0.00000 0.00000 0.00000 0.99256 + 31 7PZ 0.00000 0.73102 -2.33930 0.00000 0.00000 + 32 8D 0 0.00000 0.11649 -0.33764 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.15665 0.00000 + 34 8D-1 0.01578 0.00000 0.00000 0.00000 0.15665 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.26036 0.26036 0.26483 0.28154 0.28154 + 1 1 Na 1S 0.00000 0.00000 -0.01842 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.01839 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.90980 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.49113 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.01265 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.01265 + 7 5PZ 0.00000 0.00000 -0.07461 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.27202 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.27202 + 10 6PZ 0.00000 0.00000 0.16891 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.10530 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.10530 + 13 7PZ 0.00000 0.00000 -1.76889 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.66527 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.61580 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.61580 + 17 8D+2 0.00000 0.64385 0.00000 0.00000 0.00000 + 18 8D-2 0.64385 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.01842 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.01839 0.00000 0.00000 + 21 3S 0.00000 0.00000 0.90980 0.00000 0.00000 + 22 4S 0.00000 0.00000 -4.49113 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 -0.01265 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.01265 + 25 5PZ 0.00000 0.00000 -0.07461 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.27202 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.27202 + 28 6PZ 0.00000 0.00000 0.16891 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 -0.10530 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 -0.10530 + 31 7PZ 0.00000 0.00000 -1.76889 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 -0.66527 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 -0.61580 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.61580 + 35 8D+2 0.00000 0.64385 0.00000 0.00000 0.00000 + 36 8D-2 0.64385 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.32304 0.32304 0.36917 0.42382 0.42382 + 1 1 Na 1S 0.00000 0.00000 0.00204 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.11274 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.73621 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.43613 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.04849 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.04849 + 7 5PZ 0.00000 0.00000 0.07235 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.80106 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.80106 + 10 6PZ 0.00000 0.00000 0.03097 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.04597 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.04597 + 13 7PZ 0.00000 0.00000 -0.38620 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.81306 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 1.22405 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 1.22405 + 17 8D+2 0.00000 0.79362 0.00000 0.00000 0.00000 + 18 8D-2 0.79362 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00204 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.11274 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.73621 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.43613 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 -0.04849 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.04849 + 25 5PZ 0.00000 0.00000 -0.07235 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.80106 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.80106 + 28 6PZ 0.00000 0.00000 -0.03097 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.04597 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.04597 + 31 7PZ 0.00000 0.00000 0.38620 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.81306 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 1.22405 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 1.22405 + 35 8D+2 0.00000 -0.79362 0.00000 0.00000 0.00000 + 36 8D-2 -0.79362 0.00000 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 0.77352 + 1 1 Na 1S 0.03605 + 2 2S 0.43097 + 3 3S 5.55578 + 4 4S 0.25045 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.04209 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -5.53131 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ 0.20666 + 14 8D 0 2.40588 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 Na 1S -0.03605 + 20 2S -0.43097 + 21 3S -5.55578 + 22 4S -0.25045 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.04209 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ -5.53131 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ 0.20666 + 32 8D 0 -2.40588 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06603 + 2 2S -0.26799 1.08921 + 3 3S 0.00300 -0.03115 0.10411 + 4 4S 0.01103 -0.05444 0.07879 0.06086 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99741 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00103 -0.00505 0.01992 0.00701 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00870 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00025 0.00442 -0.02047 -0.01539 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00269 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00162 0.00667 -0.00503 -0.00401 0.00000 + 14 8D 0 -0.00057 0.00078 0.00359 0.00261 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00068 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00077 -0.00407 0.01150 0.00385 0.00000 + 20 2S -0.00407 0.02321 -0.05904 -0.02845 0.00000 + 21 3S 0.01150 -0.05904 0.10315 0.07949 0.00000 + 22 4S 0.00385 -0.02845 0.07949 0.06022 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00066 0.00452 -0.00464 -0.00837 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00380 -0.01587 0.02012 0.01568 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00076 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00070 0.00149 0.00523 0.00382 0.00000 + 32 8D 0 0.00096 -0.00343 0.00339 0.00272 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00045 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99741 + 7 5PZ 0.00000 0.99829 + 8 6PX 0.00000 0.00000 0.00008 + 9 6PY 0.00870 0.00000 0.00000 0.00008 + 10 6PZ 0.00000 0.00129 0.00000 0.00000 0.00410 + 11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 12 7PY -0.00269 0.00000 0.00000 -0.00002 0.00000 + 13 7PZ 0.00000 -0.00269 0.00000 0.00000 0.00095 + 14 8D 0 0.00000 0.00303 0.00000 0.00000 -0.00072 + 15 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 16 8D-1 0.00068 0.00000 0.00000 0.00001 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00066 0.00000 0.00000 -0.00380 + 20 2S 0.00000 -0.00452 0.00000 0.00000 0.01587 + 21 3S 0.00000 0.00464 0.00000 0.00000 -0.02012 + 22 4S 0.00000 0.00837 0.00000 0.00000 -0.01568 + 23 5PX 0.00000 0.00000 0.00014 0.00000 0.00000 + 24 5PY -0.00041 0.00000 0.00000 0.00014 0.00000 + 25 5PZ 0.00000 0.00098 0.00000 0.00000 -0.00445 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00014 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00445 0.00000 0.00000 -0.00397 + 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 7PY 0.00076 0.00000 0.00000 0.00001 0.00000 + 31 7PZ 0.00000 0.00169 0.00000 0.00000 -0.00103 + 32 8D 0 0.00000 -0.00281 0.00000 0.00000 -0.00065 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00045 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00029 + 14 8D 0 0.00000 0.00000 -0.00016 0.00014 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00070 0.00096 0.00000 + 20 2S 0.00000 0.00000 -0.00149 -0.00343 0.00000 + 21 3S 0.00000 0.00000 -0.00523 0.00339 0.00000 + 22 4S 0.00000 0.00000 -0.00382 0.00272 0.00000 + 23 5PX 0.00076 0.00000 0.00000 0.00000 -0.00045 + 24 5PY 0.00000 0.00076 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00169 0.00281 0.00000 + 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.00103 0.00065 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.00023 0.00019 0.00000 + 32 8D 0 0.00000 0.00000 -0.00019 0.00009 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 1.06603 + 20 2S 0.00000 0.00000 0.00000 -0.26799 1.08921 + 21 3S 0.00000 0.00000 0.00000 0.00300 -0.03115 + 22 4S 0.00000 0.00000 0.00000 0.01103 -0.05444 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00505 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00025 -0.00442 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00162 -0.00667 + 32 8D 0 0.00000 0.00000 0.00000 -0.00057 0.00078 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.10411 + 22 4S 0.07879 0.06086 + 23 5PX 0.00000 0.00000 0.99741 + 24 5PY 0.00000 0.00000 0.00000 0.99741 + 25 5PZ -0.01992 -0.00701 0.00000 0.00000 0.99829 + 26 6PX 0.00000 0.00000 0.00870 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00870 0.00000 + 28 6PZ 0.02047 0.01539 0.00000 0.00000 0.00129 + 29 7PX 0.00000 0.00000 -0.00269 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000 + 31 7PZ 0.00503 0.00401 0.00000 0.00000 -0.00269 + 32 8D 0 0.00359 0.00261 0.00000 0.00000 -0.00303 + 33 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00068 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.00008 + 27 6PY 0.00000 0.00008 + 28 6PZ 0.00000 0.00000 0.00410 + 29 7PX -0.00002 0.00000 0.00000 0.00001 + 30 7PY 0.00000 -0.00002 0.00000 0.00000 0.00001 + 31 7PZ 0.00000 0.00000 0.00095 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00072 0.00000 0.00000 + 33 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.00029 + 32 8D 0 0.00016 0.00014 + 33 8D+1 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06603 + 2 2S -0.26799 1.08921 + 3 3S 0.00300 -0.03115 0.10411 + 4 4S 0.01103 -0.05444 0.07879 0.06086 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99741 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00103 -0.00505 0.01992 0.00701 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00870 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00025 0.00442 -0.02047 -0.01539 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00269 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00162 0.00667 -0.00503 -0.00401 0.00000 + 14 8D 0 -0.00057 0.00078 0.00359 0.00261 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00068 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00077 -0.00407 0.01150 0.00385 0.00000 + 20 2S -0.00407 0.02321 -0.05904 -0.02845 0.00000 + 21 3S 0.01150 -0.05904 0.10315 0.07949 0.00000 + 22 4S 0.00385 -0.02845 0.07949 0.06022 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00066 0.00452 -0.00464 -0.00837 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00380 -0.01587 0.02012 0.01568 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00076 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00070 0.00149 0.00523 0.00382 0.00000 + 32 8D 0 0.00096 -0.00343 0.00339 0.00272 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00045 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99741 + 7 5PZ 0.00000 0.99829 + 8 6PX 0.00000 0.00000 0.00008 + 9 6PY 0.00870 0.00000 0.00000 0.00008 + 10 6PZ 0.00000 0.00129 0.00000 0.00000 0.00410 + 11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 12 7PY -0.00269 0.00000 0.00000 -0.00002 0.00000 + 13 7PZ 0.00000 -0.00269 0.00000 0.00000 0.00095 + 14 8D 0 0.00000 0.00303 0.00000 0.00000 -0.00072 + 15 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 16 8D-1 0.00068 0.00000 0.00000 0.00001 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00066 0.00000 0.00000 -0.00380 + 20 2S 0.00000 -0.00452 0.00000 0.00000 0.01587 + 21 3S 0.00000 0.00464 0.00000 0.00000 -0.02012 + 22 4S 0.00000 0.00837 0.00000 0.00000 -0.01568 + 23 5PX 0.00000 0.00000 0.00014 0.00000 0.00000 + 24 5PY -0.00041 0.00000 0.00000 0.00014 0.00000 + 25 5PZ 0.00000 0.00098 0.00000 0.00000 -0.00445 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00014 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00445 0.00000 0.00000 -0.00397 + 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 7PY 0.00076 0.00000 0.00000 0.00001 0.00000 + 31 7PZ 0.00000 0.00169 0.00000 0.00000 -0.00103 + 32 8D 0 0.00000 -0.00281 0.00000 0.00000 -0.00065 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00045 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00029 + 14 8D 0 0.00000 0.00000 -0.00016 0.00014 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00070 0.00096 0.00000 + 20 2S 0.00000 0.00000 -0.00149 -0.00343 0.00000 + 21 3S 0.00000 0.00000 -0.00523 0.00339 0.00000 + 22 4S 0.00000 0.00000 -0.00382 0.00272 0.00000 + 23 5PX 0.00076 0.00000 0.00000 0.00000 -0.00045 + 24 5PY 0.00000 0.00076 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00169 0.00281 0.00000 + 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.00103 0.00065 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.00023 0.00019 0.00000 + 32 8D 0 0.00000 0.00000 -0.00019 0.00009 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 1.06603 + 20 2S 0.00000 0.00000 0.00000 -0.26799 1.08921 + 21 3S 0.00000 0.00000 0.00000 0.00300 -0.03115 + 22 4S 0.00000 0.00000 0.00000 0.01103 -0.05444 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00505 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00025 -0.00442 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00162 -0.00667 + 32 8D 0 0.00000 0.00000 0.00000 -0.00057 0.00078 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.10411 + 22 4S 0.07879 0.06086 + 23 5PX 0.00000 0.00000 0.99741 + 24 5PY 0.00000 0.00000 0.00000 0.99741 + 25 5PZ -0.01992 -0.00701 0.00000 0.00000 0.99829 + 26 6PX 0.00000 0.00000 0.00870 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00870 0.00000 + 28 6PZ 0.02047 0.01539 0.00000 0.00000 0.00129 + 29 7PX 0.00000 0.00000 -0.00269 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000 + 31 7PZ 0.00503 0.00401 0.00000 0.00000 -0.00269 + 32 8D 0 0.00359 0.00261 0.00000 0.00000 -0.00303 + 33 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00068 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.00008 + 27 6PY 0.00000 0.00008 + 28 6PZ 0.00000 0.00000 0.00410 + 29 7PX -0.00002 0.00000 0.00000 0.00001 + 30 7PY 0.00000 -0.00002 0.00000 0.00000 0.00001 + 31 7PZ 0.00000 0.00000 0.00095 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00072 0.00000 0.00000 + 33 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.00029 + 32 8D 0 0.00016 0.00014 + 33 8D+1 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.13207 + 2 2S -0.13291 2.17843 + 3 3S 0.00002 -0.01039 0.20822 + 4 4S 0.00044 -0.01845 0.13830 0.12172 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99482 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00269 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00024 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00016 0.00007 0.00000 + 20 2S 0.00000 0.00000 -0.00709 -0.00466 0.00000 + 21 3S 0.00016 -0.00709 0.08714 0.08270 0.00000 + 22 4S 0.00007 -0.00466 0.08270 0.08283 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00034 -0.00036 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00012 -0.00412 0.02022 0.01128 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00002 0.00039 0.00646 0.00462 0.00000 + 32 8D 0 0.00004 -0.00104 0.00185 0.00056 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99482 + 7 5PZ 0.00000 1.99659 + 8 6PX 0.00000 0.00000 0.00015 + 9 6PY 0.00269 0.00000 0.00000 0.00015 + 10 6PZ 0.00000 0.00040 0.00000 0.00000 0.00820 + 11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 12 7PY -0.00024 0.00000 0.00000 -0.00003 0.00000 + 13 7PZ 0.00000 -0.00024 0.00000 0.00000 0.00127 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00012 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00412 + 21 3S 0.00000 -0.00034 0.00000 0.00000 0.02022 + 22 4S 0.00000 -0.00036 0.00000 0.00000 0.01128 + 23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00059 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00059 0.00000 0.00000 0.00307 + 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 7PY 0.00004 0.00000 0.00000 0.00001 0.00000 + 31 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 + 32 8D 0 0.00000 0.00053 0.00000 0.00000 0.00016 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00002 + 12 7PY 0.00000 0.00002 + 13 7PZ 0.00000 0.00000 0.00058 + 14 8D 0 0.00000 0.00000 0.00000 0.00029 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 -0.00002 0.00004 0.00000 + 20 2S 0.00000 0.00000 0.00039 -0.00104 0.00000 + 21 3S 0.00000 0.00000 0.00646 0.00185 0.00000 + 22 4S 0.00000 0.00000 0.00462 0.00056 0.00000 + 23 5PX 0.00004 0.00000 0.00000 0.00000 0.00004 + 24 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00002 0.00053 0.00000 + 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00001 0.00016 0.00000 + 29 7PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.00011 -0.00003 0.00000 + 32 8D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 2.13207 + 20 2S 0.00000 0.00000 0.00000 -0.13291 2.17843 + 21 3S 0.00000 0.00000 0.00000 0.00002 -0.01039 + 22 4S 0.00000 0.00000 0.00000 0.00044 -0.01845 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.20822 + 22 4S 0.13830 0.12172 + 23 5PX 0.00000 0.00000 1.99482 + 24 5PY 0.00000 0.00000 0.00000 1.99482 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 1.99659 + 26 6PX 0.00000 0.00000 0.00269 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00269 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00040 + 29 7PX 0.00000 0.00000 -0.00024 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00024 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.00015 + 27 6PY 0.00000 0.00015 + 28 6PZ 0.00000 0.00000 0.00820 + 29 7PX -0.00003 0.00000 0.00000 0.00002 + 30 7PY 0.00000 -0.00003 0.00000 0.00000 0.00002 + 31 7PZ 0.00000 0.00000 0.00127 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.00058 + 32 8D 0 0.00000 0.00029 + 33 8D+1 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 2.00016 1.00008 1.00008 0.00000 + 3 3S 0.52724 0.26362 0.26362 0.00000 + 4 4S 0.41905 0.20952 0.20952 0.00000 + 5 5PX 1.99735 0.99868 0.99868 0.00000 + 6 5PY 1.99735 0.99868 0.99868 0.00000 + 7 5PZ 1.99713 0.99857 0.99857 0.00000 + 8 6PX 0.00283 0.00141 0.00141 0.00000 + 9 6PY 0.00283 0.00141 0.00141 0.00000 + 10 6PZ 0.04120 0.02060 0.02060 0.00000 + 11 7PX -0.00022 -0.00011 -0.00011 0.00000 + 12 7PY -0.00022 -0.00011 -0.00011 0.00000 + 13 7PZ 0.01290 0.00645 0.00645 0.00000 + 14 8D 0 0.00234 0.00117 0.00117 0.00000 + 15 8D+1 0.00004 0.00002 0.00002 0.00000 + 16 8D-1 0.00004 0.00002 0.00002 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 1.99998 0.99999 0.99999 0.00000 + 20 2S 2.00016 1.00008 1.00008 0.00000 + 21 3S 0.52724 0.26362 0.26362 0.00000 + 22 4S 0.41905 0.20952 0.20952 0.00000 + 23 5PX 1.99735 0.99868 0.99868 0.00000 + 24 5PY 1.99735 0.99868 0.99868 0.00000 + 25 5PZ 1.99713 0.99857 0.99857 0.00000 + 26 6PX 0.00283 0.00141 0.00141 0.00000 + 27 6PY 0.00283 0.00141 0.00141 0.00000 + 28 6PZ 0.04120 0.02060 0.02060 0.00000 + 29 7PX -0.00022 -0.00011 -0.00011 0.00000 + 30 7PY -0.00022 -0.00011 -0.00011 0.00000 + 31 7PZ 0.01290 0.00645 0.00645 0.00000 + 32 8D 0 0.00234 0.00117 0.00117 0.00000 + 33 8D+1 0.00004 0.00002 0.00002 0.00000 + 34 8D-1 0.00004 0.00002 0.00002 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.602616 0.397384 + 2 Na 0.397384 10.602616 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Electronic spatial extent (au): = 222.4319 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.5460 YY= -24.5460 ZZ= -9.9509 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8650 YY= -4.8650 ZZ= 9.7301 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -118.5216 YYYY= -118.5216 ZZZZ= -256.0022 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -39.5072 XXZZ= -68.9046 YYZZ= -68.9046 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.123758730448D+01 E-N=-8.223267297123D+02 KE= 3.237631256312D+02 + Symmetry AG KE= 1.386060772981D+02 + Symmetry B1G KE= 1.228109671276D-36 + Symmetry B2G KE= 1.178351559852D+01 + Symmetry B3G KE= 1.178351559852D+01 + Symmetry AU KE= 2.209604798731D-36 + Symmetry B1U KE= 1.380433271590D+02 + Symmetry B2U KE= 1.177334498849D+01 + Symmetry B3U KE= 1.177334498849D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -40.459997 56.272179 + 2 (SGG)--O -40.459995 56.271857 + 3 (SGG)--O -2.781486 6.840917 + 4 (SGU)--O -2.781357 6.847326 + 5 (SGG)--O -1.503292 5.872943 + 6 (PIU)--O -1.501716 5.886672 + 7 (PIU)--O -1.501716 5.886672 + 8 (PIG)--O -1.501376 5.891758 + 9 (PIG)--O -1.501376 5.891758 + 10 (SGU)--O -1.501055 5.902158 + 11 (SGG)--O -0.166475 0.317321 + 12 (SGU)--V 0.004775 0.133807 + 13 (PIU)--V 0.028656 0.074253 + 14 (PIU)--V 0.028656 0.074253 + 15 (SGG)--V 0.041094 0.093387 + 16 (PIG)--V 0.056302 0.071760 + 17 (PIG)--V 0.056302 0.071760 + 18 (SGU)--V 0.070449 0.226641 + 19 (SGG)--V 0.116522 0.214174 + 20 (PIU)--V 0.149057 0.370600 + 21 (PIU)--V 0.149057 0.370600 + 22 (SGG)--V 0.160760 0.443859 + 23 (SGU)--V 0.174544 0.310118 + 24 (PIG)--V 0.194384 0.434186 + 25 (PIG)--V 0.194384 0.434186 + 26 (DLTG)--V 0.260361 0.314289 + 27 (DLTG)--V 0.260361 0.314289 + 28 (SGU)--V 0.264832 0.444234 + 29 (PIU)--V 0.281541 0.353364 + 30 (PIU)--V 0.281541 0.353364 + 31 (DLTU)--V 0.323040 0.380449 + 32 (DLTU)--V 0.323040 0.380449 + 33 (SGG)--V 0.369175 0.529643 + 34 (PIG)--V 0.423816 0.516483 + 35 (PIG)--V 0.423816 0.516483 + 36 (SGU)--V 0.773524 0.948733 + Total kinetic energy from orbitals= 3.237631256312D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Na(23) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Na2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Vers + ion=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040564\MP2=-323.7213165\MP3= + -323.7266682\PUHF=-323.7040564\PMP2-0=-323.7213165\MP4SDQ=-323.7288074 + \CCSD=-323.7304327\CCSD(T)=-323.7304327\RMSD=4.304e-09\PG=D*H [C*(Na1. + Na1)]\\@ + + + THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; + ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. + EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL + THE REST IS POETRY, IMAGINATION. -- MAX PLANCK + Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:06 2019. diff --git a/Ref/Molecules/g09/NaCl.out b/Ref/Molecules/g09/NaCl.out new file mode 100644 index 0000000..ac7e342 --- /dev/null +++ b/Ref/Molecules/g09/NaCl.out @@ -0,0 +1,1608 @@ + Entering Gaussian System, Link 0=g09 + Input=NaCl.inp + Output=NaCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40000.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40001. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:06 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Cl 1 NaCl + Variables: + NaCl 2.36076 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 35 + AtmWgt= 22.9897697 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 -8.1650000 + NMagM= 2.2175200 0.8218740 + AtZNuc= 11.0000000 17.0000000 + Leave Link 101 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.360764 + --------------------------------------------------------------------- + Stoichiometry ClNa + Framework group C*V[C*(NaCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 -1.433321 + 2 17 0 0.000000 0.000000 0.927443 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 + Leave Link 202 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 -2.708584379981 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 -2.708584379981 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.708584379981 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.708584379981 + 0.9730000000D-01 0.1000000000D+01 + Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 1.752613422340 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 1.752613422340 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 1.752613422340 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 1.752613422340 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 1.752613422340 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.752613422340 + 0.6000000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 14 alpha electrons 14 beta electrons + nuclear repulsion energy 41.9169936609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8 + Leave Link 302 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -620.791969737309 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112023. + IVT= 23454 IEndB= 23454 NGot= 33554432 MDV= 33406005 + LenX= 33406005 LenY= 33404120 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -621.398217417462 + DIIS: error= 3.32D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.398217417462 IErMin= 1 ErrMin= 3.32D-02 + ErrMax= 3.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-02 BMatP= 5.49D-02 + IDIUse=3 WtCom= 6.68D-01 WtEn= 3.32D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.287 Goal= None Shift= 0.000 + GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.66D-03 MaxDP=8.54D-02 OVMax= 4.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -621.416788859231 Delta-E= -0.018571441768 Rises=F Damp=T + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.416788859231 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 5.49D-02 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: -0.853D+00 0.185D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.693D+00 0.169D+01 + Gap= 0.338 Goal= None Shift= 0.000 + RMSDP=2.08D-03 MaxDP=1.89D-02 DE=-1.86D-02 OVMax= 9.47D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -621.433541660359 Delta-E= -0.016752801129 Rises=F Damp=F + DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.433541660359 IErMin= 3 ErrMin= 1.18D-03 + ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 1.35D-02 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 + Coeff-Com: -0.126D+00 0.235D+00 0.891D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D+00 0.232D+00 0.892D+00 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=2.50D-04 MaxDP=3.16D-03 DE=-1.68D-02 OVMax= 1.76D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -621.433616005533 Delta-E= -0.000074345174 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.433616005533 IErMin= 4 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 6.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: 0.299D-01-0.564D-01-0.208D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.298D-01-0.563D-01-0.207D+00 0.123D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=4.74D-05 MaxDP=4.46D-04 DE=-7.43D-05 OVMax= 6.76D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -621.433617465054 Delta-E= -0.000001459521 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.433617465054 IErMin= 5 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 4.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 + Coeff: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=1.44D-04 DE=-1.46D-06 OVMax= 2.18D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -621.433617548282 Delta-E= -0.000000083228 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.433617548282 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 + Coeff: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=2.30D-05 DE=-8.32D-08 OVMax= 3.85D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -621.433617550494 Delta-E= -0.000000002212 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.433617550494 IErMin= 7 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 4.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 + Coeff-Com: 0.116D+01 + Coeff: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 + Coeff: 0.116D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=5.75D-07 MaxDP=5.77D-06 DE=-2.21D-09 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -621.433617550701 Delta-E= -0.000000000208 Rises=F Damp=F + DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.433617550701 IErMin= 8 ErrMin= 2.88D-07 + ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 3.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 + Coeff-Com: -0.396D+00 0.139D+01 + Coeff: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 + Coeff: -0.396D+00 0.139D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=2.01D-06 DE=-2.08D-10 OVMax= 3.72D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -621.433617550715 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 4.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.433617550715 IErMin= 9 ErrMin= 4.36D-08 + ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 2.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 + Coeff-Com: 0.688D-01-0.463D+00 0.139D+01 + Coeff: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 + Coeff: 0.688D-01-0.463D+00 0.139D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=5.42D-07 DE=-1.41D-11 OVMax= 5.52D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -621.433617550717 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.02D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.433617550717 IErMin=10 ErrMin= 3.02D-09 + ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-16 BMatP= 9.45D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 + Coeff-Com: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 + Coeff: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 + Coeff: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=2.41D-09 MaxDP=2.15D-08 DE=-1.14D-12 OVMax= 1.84D-08 + + SCF Done: E(ROHF) = -621.433617551 A.U. after 10 cycles + NFock= 10 Conv=0.24D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.64D-04 + Largest core mixing into a valence orbital is 3.50D-04 + Largest valence mixing into a core orbital is 3.64D-04 + Largest core mixing into a valence orbital is 3.50D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 14 NBE= 14 NFC= 10 NFV= 0 + NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 + Singles contribution to E2= -0.2383498795D-16 + Leave Link 801 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33342433 + LASXX= 7805 LTotXX= 7805 LenRXX= 7805 + LTotAB= 9237 MaxLAS= 77064 LenRXY= 77064 + NonZer= 82056 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805765 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33342433 + LASXX= 7805 LTotXX= 7805 LenRXX= 77064 + LTotAB= 6635 MaxLAS= 77064 LenRXY= 6635 + NonZer= 82056 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804595 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7324189965D-02 E2= -0.1912580595D-01 + alpha-beta T2 = 0.3882410243D-01 E2= -0.1027059822D+00 + beta-beta T2 = 0.7324189965D-02 E2= -0.1912580595D-01 + ANorm= 0.1026388076D+01 + E2 = -0.1409575941D+00 EUMP2 = -0.62157457514478D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157457514D+03 + Leave Link 804 at Tue Mar 26 00:03:09 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046017. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.13992550D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1751047D-02 conv= 1.00D-05. + RLE energy= -0.1386965431 + E3= -0.11694639D-01 EROMP3= -0.62158626978D+03 + E4(SDQ)= -0.58975898D-04 ROMP4(SDQ)= -0.62158632876D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13865968 E(Corr)= -621.57227723 + NORM(A)= 0.10254601D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2110791D-01 conv= 1.00D-05. + RLE energy= -0.1434423958 + DE(Corr)= -0.15023242 E(CORR)= -621.58384997 Delta=-1.16D-02 + NORM(A)= 0.10271845D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.3039919D-02 conv= 1.00D-05. + RLE energy= -0.1435885481 + DE(Corr)= -0.15099832 E(CORR)= -621.58461587 Delta=-7.66D-04 + NORM(A)= 0.10273652D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.1146164D-02 conv= 1.00D-05. + RLE energy= -0.1520704870 + DE(Corr)= -0.15108401 E(CORR)= -621.58470156 Delta=-8.57D-05 + NORM(A)= 0.10314842D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.3638204D-03 conv= 1.00D-05. + RLE energy= -0.1540729240 + DE(Corr)= -0.15266025 E(CORR)= -621.58627780 Delta=-1.58D-03 + NORM(A)= 0.10327287D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1502496D-02 conv= 1.00D-05. + RLE energy= -0.1527989086 + DE(Corr)= -0.15303002 E(CORR)= -621.58664757 Delta=-3.70D-04 + NORM(A)= 0.10320337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.5768619D-04 conv= 1.00D-05. + RLE energy= -0.1528000471 + DE(Corr)= -0.15279903 E(CORR)= -621.58641658 Delta= 2.31D-04 + NORM(A)= 0.10320485D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9339281D-04 conv= 1.00D-05. + RLE energy= -0.1528013907 + DE(Corr)= -0.15280101 E(CORR)= -621.58641856 Delta=-1.98D-06 + NORM(A)= 0.10320517D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4233085D-04 conv= 1.00D-05. + RLE energy= -0.1528012446 + DE(Corr)= -0.15280129 E(CORR)= -621.58641884 Delta=-2.81D-07 + NORM(A)= 0.10320515D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.1879368D-05 conv= 1.00D-05. + RLE energy= -0.1528013106 + DE(Corr)= -0.15280118 E(CORR)= -621.58641873 Delta= 1.08D-07 + NORM(A)= 0.10320519D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6724986D-05 conv= 1.00D-05. + RLE energy= -0.1528012682 + DE(Corr)= -0.15280130 E(CORR)= -621.58641885 Delta=-1.20D-07 + NORM(A)= 0.10320516D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0974019D-06 conv= 1.00D-05. + RLE energy= -0.1528012843 + DE(Corr)= -0.15280128 E(CORR)= -621.58641883 Delta= 2.86D-08 + NORM(A)= 0.10320516D+01 + CI/CC converged in 12 iterations to DelEn= 2.86D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 + Largest amplitude= 3.94D-02 + Time for triples= 2.92 seconds. + T4(CCSD)= -0.22162649D-02 + T5(CCSD)= 0.57575143D-04 + CCSD(T)= -0.62158857752D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 + Alpha occ. eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 + Alpha occ. eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 + Alpha virt. eigenvalues -- -0.01670 0.03592 0.03592 0.06730 0.11165 + Alpha virt. eigenvalues -- 0.14666 0.14666 0.20779 0.25545 0.25545 + Alpha virt. eigenvalues -- 0.30104 0.30104 0.38869 0.92277 0.92277 + Alpha virt. eigenvalues -- 0.93387 1.09327 1.11158 1.11158 1.15553 + Alpha virt. eigenvalues -- 1.15553 1.37708 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 + 1 1 Na 1S 0.00000 1.00258 0.00002 -0.00001 0.00000 + 2 2S 0.00001 -0.01063 0.00020 0.00013 0.00000 + 3 3S 0.00019 -0.00050 0.00381 0.00060 0.00000 + 4 4S -0.00001 0.00026 -0.00024 -0.00029 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00001 -0.00008 0.00015 0.00007 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00017 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00024 -0.00009 0.00474 0.00048 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00003 0.00001 -0.00059 -0.00026 0.00000 + 14 8D 0 0.00014 -0.00007 0.00275 0.00009 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 1.00143 0.00000 -0.27915 -0.00046 0.00000 + 20 2S -0.00495 -0.00002 1.03726 0.00179 0.00000 + 21 3S 0.00091 -0.00005 0.03752 -0.00010 0.00000 + 22 4S -0.00079 0.00017 -0.01694 -0.00048 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.99958 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00001 0.00000 -0.00141 0.99951 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00087 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00003 -0.00001 -0.00097 0.00107 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00141 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00016 -0.00005 0.00329 0.00154 0.00000 + 32 8D 0 -0.00001 -0.00001 -0.00015 -0.00018 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 + 1 1 Na 1S 0.00000 -0.24521 0.00000 0.00000 -0.00376 + 2 2S 0.00000 1.03078 0.00000 0.00000 0.01566 + 3 3S 0.00000 0.01239 0.00000 0.00000 -0.00803 + 4 4S 0.00000 -0.00584 0.00000 0.00000 0.00308 + 5 5PX 0.00000 0.00000 0.00000 0.99897 0.00000 + 6 5PY 0.00000 0.00000 0.99897 0.00000 0.00000 + 7 5PZ 0.00000 -0.01529 0.00000 0.00000 0.99762 + 8 6PX 0.00000 0.00000 0.00000 0.00679 0.00000 + 9 6PY -0.00017 0.00000 0.00679 0.00000 0.00000 + 10 6PZ 0.00000 -0.00091 0.00000 0.00000 0.00442 + 11 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000 + 12 7PY -0.00005 0.00000 -0.00190 0.00000 0.00000 + 13 7PZ 0.00000 0.00052 0.00000 0.00000 -0.00138 + 14 8D 0 0.00000 0.00003 0.00000 0.00000 -0.00406 + 15 8D+1 0.00000 0.00000 0.00000 -0.00247 0.00000 + 16 8D-1 -0.00022 0.00000 -0.00247 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00015 0.00000 0.00000 0.00187 + 20 2S 0.00000 -0.00063 0.00000 0.00000 -0.00705 + 21 3S 0.00000 0.00061 0.00000 0.00000 0.01036 + 22 4S 0.00000 0.00047 0.00000 0.00000 0.01378 + 23 5PX 0.00000 0.00000 0.00000 -0.00069 0.00000 + 24 5PY 0.99958 0.00000 -0.00069 0.00000 0.00000 + 25 5PZ 0.00000 0.00063 0.00000 0.00000 0.00456 + 26 6PX 0.00000 0.00000 0.00000 0.00153 0.00000 + 27 6PY 0.00087 0.00000 0.00153 0.00000 0.00000 + 28 6PZ 0.00000 -0.00131 0.00000 0.00000 -0.01074 + 29 7PX 0.00000 0.00000 0.00000 0.00124 0.00000 + 30 7PY 0.00141 0.00000 0.00124 0.00000 0.00000 + 31 7PZ 0.00000 -0.00037 0.00000 0.00000 -0.00358 + 32 8D 0 0.00000 0.00102 0.00000 0.00000 0.00227 + 33 8D+1 0.00000 0.00000 0.00000 -0.00108 0.00000 + 34 8D-1 -0.00014 0.00000 -0.00108 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O O V + Eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 -0.01670 + 1 1 Na 1S 0.00556 -0.01607 0.00000 0.00000 0.01946 + 2 2S -0.02938 0.08806 0.00000 0.00000 -0.14346 + 3 3S 0.03056 -0.16867 0.00000 0.00000 -0.00006 + 4 4S 0.00464 0.05031 0.00000 0.00000 0.86151 + 5 5PX 0.00000 0.00000 0.00000 -0.02969 0.00000 + 6 5PY 0.00000 0.00000 -0.02969 0.00000 0.00000 + 7 5PZ -0.05545 0.08311 0.00000 0.00000 0.06492 + 8 6PX 0.00000 0.00000 0.00000 0.06877 0.00000 + 9 6PY 0.00000 0.00000 0.06877 0.00000 0.00000 + 10 6PZ 0.02595 -0.06372 0.00000 0.00000 -0.19543 + 11 7PX 0.00000 0.00000 0.00000 0.01986 0.00000 + 12 7PY 0.00000 0.00000 0.01986 0.00000 0.00000 + 13 7PZ 0.00458 0.03516 0.00000 0.00000 -0.38180 + 14 8D 0 0.01260 -0.00764 0.00000 0.00000 0.02547 + 15 8D+1 0.00000 0.00000 0.00000 0.05082 0.00000 + 16 8D-1 0.00000 0.00000 0.05082 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.08161 0.00615 0.00000 0.00000 -0.00320 + 20 2S -0.30567 -0.01734 0.00000 0.00000 0.01054 + 21 3S 0.47475 0.04726 0.00000 0.00000 -0.02215 + 22 4S 0.57272 0.05524 0.00000 0.00000 -0.02510 + 23 5PX 0.00000 0.00000 0.00000 -0.25241 0.00000 + 24 5PY 0.00000 0.00000 -0.25241 0.00000 0.00000 + 25 5PZ 0.00826 -0.24991 0.00000 0.00000 -0.02922 + 26 6PX 0.00000 0.00000 0.00000 0.59924 0.00000 + 27 6PY 0.00000 0.00000 0.59924 0.00000 0.00000 + 28 6PZ -0.01679 0.59005 0.00000 0.00000 0.06796 + 29 7PX 0.00000 0.00000 0.00000 0.50167 0.00000 + 30 7PY 0.00000 0.00000 0.50167 0.00000 0.00000 + 31 7PZ -0.01432 0.49918 0.00000 0.00000 0.08374 + 32 8D 0 0.00741 -0.02025 0.00000 0.00000 0.00048 + 33 8D+1 0.00000 0.00000 0.00000 -0.01578 0.00000 + 34 8D-1 0.00000 0.00000 -0.01578 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.03592 0.03592 0.06730 0.11165 0.14666 + 1 1 Na 1S 0.00000 0.00000 0.01794 -0.03001 0.00000 + 2 2S 0.00000 0.00000 -0.09609 -0.00662 0.00000 + 3 3S 0.00000 0.00000 0.27004 -1.77950 0.00000 + 4 4S 0.00000 0.00000 0.15732 1.78166 0.00000 + 5 5PX -0.04267 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.04267 0.00000 0.00000 -0.16921 + 7 5PZ 0.00000 0.00000 0.02670 -0.09766 0.00000 + 8 6PX -0.01267 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.01267 0.00000 0.00000 1.33108 + 10 6PZ 0.00000 0.00000 -0.59556 0.56076 0.00000 + 11 7PX 1.01252 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 1.01252 0.00000 0.00000 -0.89490 + 13 7PZ 0.00000 0.00000 1.18468 -0.11461 0.00000 + 14 8D 0 0.00000 0.00000 -0.22466 -0.17504 0.00000 + 15 8D+1 -0.10204 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.10204 0.00000 0.00000 -0.24300 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 -0.01113 -0.00408 0.00000 + 20 2S 0.00000 0.00000 0.03347 0.02171 0.00000 + 21 3S 0.00000 0.00000 -0.08239 -0.01602 0.00000 + 22 4S 0.00000 0.00000 -0.04666 -0.11167 0.00000 + 23 5PX 0.03191 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.03191 0.00000 0.00000 0.01957 + 25 5PZ 0.00000 0.00000 -0.01703 0.01734 0.00000 + 26 6PX -0.07106 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 -0.07106 0.00000 0.00000 -0.04651 + 28 6PZ 0.00000 0.00000 0.06107 -0.03539 0.00000 + 29 7PX -0.11753 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -0.11753 0.00000 0.00000 -0.06388 + 31 7PZ 0.00000 0.00000 -0.16102 -0.13428 0.00000 + 32 8D 0 0.00000 0.00000 0.00268 -0.00619 0.00000 + 33 8D+1 -0.00303 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 -0.00303 0.00000 0.00000 -0.02017 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.14666 0.20779 0.25545 0.25545 0.30104 + 1 1 Na 1S 0.00000 0.02135 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.01957 0.00000 0.00000 0.00000 + 3 3S 0.00000 1.10003 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.83095 0.00000 0.00000 0.00000 + 5 5PX -0.16921 0.00000 0.00000 0.00000 -0.04829 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.08228 0.00000 0.00000 0.00000 + 8 6PX 1.33108 0.00000 0.00000 0.00000 0.42713 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.92052 0.00000 0.00000 0.00000 + 11 7PX -0.89490 0.00000 0.00000 0.00000 -0.09054 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.66262 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.60476 0.00000 0.00000 0.00000 + 15 8D+1 -0.24300 0.00000 0.00000 0.00000 1.08793 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.99813 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.99813 0.00000 + 19 2 Cl 1S 0.00000 -0.00606 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.01593 0.00000 0.00000 0.00000 + 21 3S 0.00000 -0.04862 0.00000 0.00000 0.00000 + 22 4S 0.00000 0.02126 0.00000 0.00000 0.00000 + 23 5PX 0.01957 0.00000 0.00000 0.00000 0.06484 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 -0.06313 0.00000 0.00000 0.00000 + 26 6PX -0.04651 0.00000 0.00000 0.00000 -0.14328 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.14040 0.00000 0.00000 0.00000 + 29 7PX -0.06388 0.00000 0.00000 0.00000 -0.46650 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.25874 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.01101 0.00000 0.00000 0.00000 + 33 8D+1 -0.02017 0.00000 0.00000 0.00000 -0.05834 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.02822 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.02822 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.30104 0.38869 0.92277 0.92277 0.93387 + 1 1 Na 1S 0.00000 0.02164 0.00000 0.00000 -0.00744 + 2 2S 0.00000 -0.00668 0.00000 0.00000 0.11191 + 3 3S 0.00000 1.38799 0.00000 0.00000 0.46272 + 4 4S 0.00000 -0.38442 0.00000 0.00000 -0.34522 + 5 5PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 6 5PY -0.04829 0.00000 0.00000 -0.00030 0.00000 + 7 5PZ 0.00000 -0.06671 0.00000 0.00000 0.07693 + 8 6PX 0.00000 0.00000 -0.19300 0.00000 0.00000 + 9 6PY 0.42713 0.00000 0.00000 -0.19300 0.00000 + 10 6PZ 0.00000 1.78806 0.00000 0.00000 0.21136 + 11 7PX 0.00000 0.00000 -0.06075 0.00000 0.00000 + 12 7PY -0.09054 0.00000 0.00000 -0.06075 0.00000 + 13 7PZ 0.00000 -0.47921 0.00000 0.00000 -0.24935 + 14 8D 0 0.00000 1.39413 0.00000 0.00000 -0.14441 + 15 8D+1 0.00000 0.00000 -0.26331 0.00000 0.00000 + 16 8D-1 1.08793 0.00000 0.00000 -0.26331 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 -0.02157 0.00000 0.00000 -0.03373 + 20 2S 0.00000 0.19044 0.00000 0.00000 -0.05978 + 21 3S 0.00000 0.01848 0.00000 0.00000 -0.50945 + 22 4S 0.00000 -1.74550 0.00000 0.00000 0.52692 + 23 5PX 0.00000 0.00000 0.30103 0.00000 0.00000 + 24 5PY 0.06484 0.00000 0.00000 0.30103 0.00000 + 25 5PZ 0.00000 -0.03194 0.00000 0.00000 0.29710 + 26 6PX 0.00000 0.00000 -1.21503 0.00000 0.00000 + 27 6PY -0.14328 0.00000 0.00000 -1.21503 0.00000 + 28 6PZ 0.00000 0.02557 0.00000 0.00000 -1.20101 + 29 7PX 0.00000 0.00000 1.33569 0.00000 0.00000 + 30 7PY -0.46650 0.00000 0.00000 1.33569 0.00000 + 31 7PZ 0.00000 0.99231 0.00000 0.00000 1.28125 + 32 8D 0 0.00000 -0.01091 0.00000 0.00000 0.13193 + 33 8D+1 0.00000 0.00000 0.23463 0.00000 0.00000 + 34 8D-1 -0.05834 0.00000 0.00000 0.23463 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.09327 1.11158 1.11158 1.15553 1.15553 + 1 1 Na 1S 0.00085 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.01327 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.08224 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.15760 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01511 + 6 5PY 0.00000 0.00000 0.00000 -0.01511 0.00000 + 7 5PZ -0.02502 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.23639 + 9 6PY 0.00000 0.00000 0.00000 0.23639 0.00000 + 10 6PZ 0.07327 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05346 + 12 7PY 0.00000 0.00000 0.00000 -0.05346 0.00000 + 13 7PZ 0.06333 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.08109 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.31499 + 16 8D-1 0.00000 0.00000 0.00000 0.31499 0.00000 + 17 8D+2 0.00000 -0.08058 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.08058 0.00000 0.00000 + 19 2 Cl 1S 0.02815 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.07237 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.45982 0.00000 0.00000 0.00000 0.00000 + 22 4S -0.59034 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.08060 + 24 5PY 0.00000 0.00000 0.00000 -0.08060 0.00000 + 25 5PZ -0.02753 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.34326 + 27 6PY 0.00000 0.00000 0.00000 0.34326 0.00000 + 28 6PZ 0.10342 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.49536 + 30 7PY 0.00000 0.00000 0.00000 -0.49536 0.00000 + 31 7PZ -0.05699 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.97088 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.98547 + 34 8D-1 0.00000 0.00000 0.00000 0.98547 0.00000 + 35 8D+2 0.00000 1.00098 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 1.00098 0.00000 0.00000 + 36 + V + Eigenvalues -- 1.37708 + 1 1 Na 1S -0.00860 + 2 2S -0.07014 + 3 3S -1.34926 + 4 4S 0.24697 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -0.05542 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -1.54560 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ 0.29528 + 14 8D 0 -0.85632 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 Cl 1S -0.13133 + 20 2S -0.44728 + 21 3S -2.30836 + 22 4S 3.75860 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ -0.10843 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ 0.51545 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.32094 + 32 8D 0 0.23459 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06559 + 2 2S -0.26505 1.07149 + 3 3S -0.00062 -0.00310 0.02962 + 4 4S 0.00089 -0.00168 -0.00844 0.00260 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99882 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00173 0.00880 -0.02391 0.00709 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00474 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00129 -0.00724 0.01151 -0.00307 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00249 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00065 0.00348 -0.00578 0.00178 0.00000 + 14 8D 0 0.00013 -0.00108 0.00172 -0.00034 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00398 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00031 -0.00172 0.00057 0.00075 0.00000 + 20 2S -0.00123 0.00690 -0.00242 -0.00256 0.00000 + 21 3S 0.00165 -0.00898 0.00660 0.00460 0.00000 + 22 4S 0.00230 -0.01127 0.00801 0.00548 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00680 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00388 -0.02140 0.04297 -0.01282 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.01626 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00922 0.05093 -0.09997 0.02958 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.01365 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00805 0.04394 -0.08460 0.02504 0.00000 + 32 8D 0 0.00010 -0.00092 0.00364 -0.00098 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00061 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99882 + 7 5PZ 0.00000 1.00546 + 8 6PX 0.00000 0.00000 0.00478 + 9 6PY 0.00474 0.00000 0.00000 0.00478 + 10 6PZ 0.00000 -0.00231 0.00000 0.00000 0.00478 + 11 7PX 0.00000 0.00000 0.00135 0.00000 0.00000 + 12 7PY -0.00249 0.00000 0.00000 0.00135 0.00000 + 13 7PZ 0.00000 0.00129 0.00000 0.00000 -0.00213 + 14 8D 0 0.00000 -0.00538 0.00000 0.00000 0.00081 + 15 8D+1 0.00000 0.00000 0.00348 0.00000 0.00000 + 16 8D-1 -0.00398 0.00000 0.00000 0.00348 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 -0.00218 0.00000 0.00000 0.00065 + 20 2S 0.00000 0.00864 0.00000 0.00000 -0.00194 + 21 3S 0.00000 -0.01207 0.00000 0.00000 0.00953 + 22 4S 0.00000 -0.01343 0.00000 0.00000 0.01132 + 23 5PX 0.00000 0.00000 -0.01753 0.00000 0.00000 + 24 5PY 0.00680 0.00000 0.00000 -0.01753 0.00000 + 25 5PZ 0.00000 -0.01662 0.00000 0.00000 0.01663 + 26 6PX 0.00000 0.00000 0.04122 0.00000 0.00000 + 27 6PY -0.01626 0.00000 0.00000 0.04122 0.00000 + 28 6PZ 0.00000 0.03927 0.00000 0.00000 -0.03809 + 29 7PX 0.00000 0.00000 0.03451 0.00000 0.00000 + 30 7PY -0.01365 0.00000 0.00000 0.03451 0.00000 + 31 7PZ 0.00000 0.03871 0.00000 0.00000 -0.03218 + 32 8D 0 0.00000 0.00016 0.00000 0.00000 0.00149 + 33 8D+1 0.00000 0.00000 -0.00109 0.00000 0.00000 + 34 8D-1 -0.00061 0.00000 0.00000 -0.00109 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00040 + 12 7PY 0.00000 0.00040 + 13 7PZ 0.00000 0.00000 0.00126 + 14 8D 0 0.00000 0.00000 -0.00021 0.00024 + 15 8D+1 0.00101 0.00000 0.00000 0.00000 0.00259 + 16 8D-1 0.00000 0.00101 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00072 0.00035 0.00000 + 20 2S 0.00000 0.00000 -0.00261 -0.00084 0.00000 + 21 3S 0.00000 0.00000 0.00380 0.00568 0.00000 + 22 4S 0.00000 0.00000 0.00455 0.00669 0.00000 + 23 5PX -0.00506 0.00000 0.00000 0.00000 -0.01305 + 24 5PY 0.00000 -0.00506 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00901 0.00208 0.00000 + 26 6PX 0.01190 0.00000 0.00000 0.00000 0.03045 + 27 6PY 0.00000 0.01190 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.02069 -0.00468 0.00000 + 29 7PX 0.00996 0.00000 0.00000 0.00000 0.02549 + 30 7PY 0.00000 0.00996 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.01749 -0.00397 0.00000 + 32 8D 0 0.00000 0.00000 -0.00068 0.00024 0.00000 + 33 8D+1 -0.00031 0.00000 0.00000 0.00000 -0.00080 + 34 8D-1 0.00000 -0.00031 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00259 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 1.08749 + 20 2S 0.00000 0.00000 0.00000 -0.31957 1.16973 + 21 3S 0.00000 0.00000 0.00000 0.02949 -0.10710 + 22 4S 0.00000 0.00000 0.00000 0.05104 -0.19369 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.01305 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00094 0.00210 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.03045 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00248 -0.00603 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.02549 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00114 -0.00084 + 32 8D 0 0.00000 0.00000 0.00000 0.00052 -0.00208 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00080 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.22914 + 22 4S 0.27401 0.33153 + 23 5PX 0.00000 0.00000 1.06287 + 24 5PY 0.00000 0.00000 0.00000 1.06287 + 25 5PZ -0.00799 -0.00947 0.00000 0.00000 1.06156 + 26 6PX 0.00000 0.00000 -0.15038 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.15038 0.00000 + 28 6PZ 0.01977 0.02285 0.00000 0.00000 -0.14658 + 29 7PX 0.00000 0.00000 -0.12521 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.12521 0.00000 + 31 7PZ 0.01688 0.01927 0.00000 0.00000 -0.12335 + 32 8D 0 0.00258 0.00316 0.00000 0.00000 0.00495 + 33 8D+1 0.00000 0.00000 0.00385 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00385 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.35909 + 27 6PY 0.00000 0.35909 + 28 6PZ 0.00000 0.00000 0.34856 + 29 7PX 0.30062 0.00000 0.00000 0.25167 + 30 7PY 0.00000 0.30062 0.00000 0.00000 0.25167 + 31 7PZ 0.00000 0.00000 0.29482 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 -0.01210 0.00000 0.00000 + 33 8D+1 -0.00946 0.00000 0.00000 -0.00792 0.00000 + 34 8D-1 0.00000 -0.00946 0.00000 0.00000 -0.00792 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.24941 + 32 8D 0 -0.01022 0.00047 + 33 8D+1 0.00000 0.00000 0.00025 + 34 8D-1 0.00000 0.00000 0.00000 0.00025 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06559 + 2 2S -0.26505 1.07149 + 3 3S -0.00062 -0.00310 0.02962 + 4 4S 0.00089 -0.00168 -0.00844 0.00260 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99882 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00173 0.00880 -0.02391 0.00709 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00474 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00129 -0.00724 0.01151 -0.00307 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00249 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00065 0.00348 -0.00578 0.00178 0.00000 + 14 8D 0 0.00013 -0.00108 0.00172 -0.00034 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00398 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00031 -0.00172 0.00057 0.00075 0.00000 + 20 2S -0.00123 0.00690 -0.00242 -0.00256 0.00000 + 21 3S 0.00165 -0.00898 0.00660 0.00460 0.00000 + 22 4S 0.00230 -0.01127 0.00801 0.00548 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00680 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00388 -0.02140 0.04297 -0.01282 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.01626 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00922 0.05093 -0.09997 0.02958 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.01365 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00805 0.04394 -0.08460 0.02504 0.00000 + 32 8D 0 0.00010 -0.00092 0.00364 -0.00098 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00061 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99882 + 7 5PZ 0.00000 1.00546 + 8 6PX 0.00000 0.00000 0.00478 + 9 6PY 0.00474 0.00000 0.00000 0.00478 + 10 6PZ 0.00000 -0.00231 0.00000 0.00000 0.00478 + 11 7PX 0.00000 0.00000 0.00135 0.00000 0.00000 + 12 7PY -0.00249 0.00000 0.00000 0.00135 0.00000 + 13 7PZ 0.00000 0.00129 0.00000 0.00000 -0.00213 + 14 8D 0 0.00000 -0.00538 0.00000 0.00000 0.00081 + 15 8D+1 0.00000 0.00000 0.00348 0.00000 0.00000 + 16 8D-1 -0.00398 0.00000 0.00000 0.00348 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 -0.00218 0.00000 0.00000 0.00065 + 20 2S 0.00000 0.00864 0.00000 0.00000 -0.00194 + 21 3S 0.00000 -0.01207 0.00000 0.00000 0.00953 + 22 4S 0.00000 -0.01343 0.00000 0.00000 0.01132 + 23 5PX 0.00000 0.00000 -0.01753 0.00000 0.00000 + 24 5PY 0.00680 0.00000 0.00000 -0.01753 0.00000 + 25 5PZ 0.00000 -0.01662 0.00000 0.00000 0.01663 + 26 6PX 0.00000 0.00000 0.04122 0.00000 0.00000 + 27 6PY -0.01626 0.00000 0.00000 0.04122 0.00000 + 28 6PZ 0.00000 0.03927 0.00000 0.00000 -0.03809 + 29 7PX 0.00000 0.00000 0.03451 0.00000 0.00000 + 30 7PY -0.01365 0.00000 0.00000 0.03451 0.00000 + 31 7PZ 0.00000 0.03871 0.00000 0.00000 -0.03218 + 32 8D 0 0.00000 0.00016 0.00000 0.00000 0.00149 + 33 8D+1 0.00000 0.00000 -0.00109 0.00000 0.00000 + 34 8D-1 -0.00061 0.00000 0.00000 -0.00109 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00040 + 12 7PY 0.00000 0.00040 + 13 7PZ 0.00000 0.00000 0.00126 + 14 8D 0 0.00000 0.00000 -0.00021 0.00024 + 15 8D+1 0.00101 0.00000 0.00000 0.00000 0.00259 + 16 8D-1 0.00000 0.00101 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00072 0.00035 0.00000 + 20 2S 0.00000 0.00000 -0.00261 -0.00084 0.00000 + 21 3S 0.00000 0.00000 0.00380 0.00568 0.00000 + 22 4S 0.00000 0.00000 0.00455 0.00669 0.00000 + 23 5PX -0.00506 0.00000 0.00000 0.00000 -0.01305 + 24 5PY 0.00000 -0.00506 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00901 0.00208 0.00000 + 26 6PX 0.01190 0.00000 0.00000 0.00000 0.03045 + 27 6PY 0.00000 0.01190 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.02069 -0.00468 0.00000 + 29 7PX 0.00996 0.00000 0.00000 0.00000 0.02549 + 30 7PY 0.00000 0.00996 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.01749 -0.00397 0.00000 + 32 8D 0 0.00000 0.00000 -0.00068 0.00024 0.00000 + 33 8D+1 -0.00031 0.00000 0.00000 0.00000 -0.00080 + 34 8D-1 0.00000 -0.00031 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00259 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 1.08749 + 20 2S 0.00000 0.00000 0.00000 -0.31957 1.16973 + 21 3S 0.00000 0.00000 0.00000 0.02949 -0.10710 + 22 4S 0.00000 0.00000 0.00000 0.05104 -0.19369 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.01305 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00094 0.00210 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.03045 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00248 -0.00603 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.02549 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00114 -0.00084 + 32 8D 0 0.00000 0.00000 0.00000 0.00052 -0.00208 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00080 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.22914 + 22 4S 0.27401 0.33153 + 23 5PX 0.00000 0.00000 1.06287 + 24 5PY 0.00000 0.00000 0.00000 1.06287 + 25 5PZ -0.00799 -0.00947 0.00000 0.00000 1.06156 + 26 6PX 0.00000 0.00000 -0.15038 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.15038 0.00000 + 28 6PZ 0.01977 0.02285 0.00000 0.00000 -0.14658 + 29 7PX 0.00000 0.00000 -0.12521 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.12521 0.00000 + 31 7PZ 0.01688 0.01927 0.00000 0.00000 -0.12335 + 32 8D 0 0.00258 0.00316 0.00000 0.00000 0.00495 + 33 8D+1 0.00000 0.00000 0.00385 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00385 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.35909 + 27 6PY 0.00000 0.35909 + 28 6PZ 0.00000 0.00000 0.34856 + 29 7PX 0.30062 0.00000 0.00000 0.25167 + 30 7PY 0.00000 0.30062 0.00000 0.00000 0.25167 + 31 7PZ 0.00000 0.00000 0.29482 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 -0.01210 0.00000 0.00000 + 33 8D+1 -0.00946 0.00000 0.00000 -0.00792 0.00000 + 34 8D-1 0.00000 -0.00946 0.00000 0.00000 -0.00792 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.24941 + 32 8D 0 -0.01022 0.00047 + 33 8D+1 0.00000 0.00000 0.00025 + 34 8D-1 0.00000 0.00000 0.00000 0.00025 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.13118 + 2 2S -0.13145 2.14297 + 3 3S 0.00000 -0.00103 0.05923 + 4 4S 0.00004 -0.00057 -0.01482 0.00519 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99764 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00147 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00022 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 -0.00022 -0.00022 0.00000 + 21 3S 0.00000 -0.00004 0.00245 0.00160 0.00000 + 22 4S 0.00001 -0.00063 0.00533 0.00352 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00085 0.00010 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00057 0.01961 -0.00239 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00075 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00020 -0.01032 0.05428 -0.00805 0.00000 + 32 8D 0 0.00000 -0.00002 0.00021 -0.00001 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99764 + 7 5PZ 0.00000 2.01093 + 8 6PX 0.00000 0.00000 0.00955 + 9 6PY 0.00147 0.00000 0.00000 0.00955 + 10 6PZ 0.00000 -0.00071 0.00000 0.00000 0.00955 + 11 7PX 0.00000 0.00000 0.00182 0.00000 0.00000 + 12 7PY -0.00022 0.00000 0.00000 0.00182 0.00000 + 13 7PZ 0.00000 0.00012 0.00000 0.00000 -0.00287 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 20 2S 0.00000 0.00001 0.00000 0.00000 -0.00035 + 21 3S 0.00000 -0.00022 0.00000 0.00000 0.00634 + 22 4S 0.00000 -0.00112 0.00000 0.00000 0.01181 + 23 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 25 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00045 + 26 6PX 0.00000 0.00000 0.00733 0.00000 0.00000 + 27 6PY -0.00007 0.00000 0.00000 0.00733 0.00000 + 28 6PZ 0.00000 -0.00147 0.00000 0.00000 0.00900 + 29 7PX 0.00000 0.00000 0.02128 0.00000 0.00000 + 30 7PY -0.00075 0.00000 0.00000 0.02128 0.00000 + 31 7PZ 0.00000 -0.00874 0.00000 0.00000 0.01696 + 32 8D 0 0.00000 0.00001 0.00000 0.00000 0.00004 + 33 8D+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 34 8D-1 0.00001 0.00000 0.00000 0.00013 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00080 + 12 7PY 0.00000 0.00080 + 13 7PZ 0.00000 0.00000 0.00252 + 14 8D 0 0.00000 0.00000 0.00000 0.00048 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00518 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 -0.00027 -0.00021 0.00000 + 21 3S 0.00000 0.00000 0.00157 0.00452 0.00000 + 22 4S 0.00000 0.00000 0.00329 0.00670 0.00000 + 23 5PX -0.00005 0.00000 0.00000 0.00000 -0.00054 + 24 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00002 -0.00009 0.00000 + 26 6PX 0.00130 0.00000 0.00000 0.00000 0.01149 + 27 6PY 0.00000 0.00130 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00048 0.00132 0.00000 + 29 7PX 0.00440 0.00000 0.00000 0.00000 0.02440 + 30 7PY 0.00000 0.00440 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00212 0.00092 0.00000 + 32 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000 + 33 8D+1 0.00001 0.00000 0.00000 0.00000 0.00020 + 34 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00518 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 2.17498 + 20 2S 0.00000 0.00000 0.00000 -0.17656 2.33945 + 21 3S 0.00000 0.00000 0.00000 -0.00310 -0.03545 + 22 4S 0.00000 0.00000 0.00000 0.00473 -0.11915 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00054 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.01149 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.02440 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00020 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.45827 + 22 4S 0.46231 0.66307 + 23 5PX 0.00000 0.00000 2.12574 + 24 5PY 0.00000 0.00000 0.00000 2.12574 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.12313 + 26 6PX 0.00000 0.00000 -0.10232 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.10232 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.09973 + 29 7PX 0.00000 0.00000 -0.02243 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.02243 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02209 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.71819 + 27 6PY 0.00000 0.71819 + 28 6PZ 0.00000 0.00000 0.69713 + 29 7PX 0.37240 0.00000 0.00000 0.50335 + 30 7PY 0.00000 0.37240 0.00000 0.00000 0.50335 + 31 7PZ 0.00000 0.00000 0.36521 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.49882 + 32 8D 0 0.00000 0.00094 + 33 8D+1 0.00000 0.00000 0.00050 + 34 8D-1 0.00000 0.00000 0.00000 0.00050 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.99834 0.99917 0.99917 0.00000 + 3 3S 0.12420 0.06210 0.06210 0.00000 + 4 4S -0.01561 -0.00780 -0.00780 0.00000 + 5 5PX 1.99807 0.99903 0.99903 0.00000 + 6 5PY 1.99807 0.99903 0.99903 0.00000 + 7 5PZ 1.99881 0.99940 0.99940 0.00000 + 8 6PX 0.04127 0.02063 0.02063 0.00000 + 9 6PY 0.04127 0.02063 0.02063 0.00000 + 10 6PZ 0.04933 0.02467 0.02467 0.00000 + 11 7PX 0.00805 0.00402 0.00402 0.00000 + 12 7PY 0.00805 0.00402 0.00402 0.00000 + 13 7PZ 0.00695 0.00348 0.00348 0.00000 + 14 8D 0 0.01366 0.00683 0.00683 0.00000 + 15 8D+1 0.04072 0.02036 0.02036 0.00000 + 16 8D-1 0.04072 0.02036 0.02036 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 2.00011 1.00005 1.00005 0.00000 + 20 2S 2.00703 1.00351 1.00351 0.00000 + 21 3S 0.89825 0.44912 0.44912 0.00000 + 22 4S 1.03985 0.51992 0.51992 0.00000 + 23 5PX 2.00010 1.00005 1.00005 0.00000 + 24 5PY 2.00010 1.00005 1.00005 0.00000 + 25 5PZ 2.00002 1.00001 1.00001 0.00000 + 26 6PX 1.00832 0.50416 0.50416 0.00000 + 27 6PY 1.00832 0.50416 0.50416 0.00000 + 28 6PZ 0.98857 0.49429 0.49429 0.00000 + 29 7PX 0.90264 0.45132 0.45132 0.00000 + 30 7PY 0.90264 0.45132 0.45132 0.00000 + 31 7PZ 0.88931 0.44465 0.44465 0.00000 + 32 8D 0 0.00119 0.00059 0.00059 0.00000 + 33 8D+1 0.00083 0.00042 0.00042 0.00000 + 34 8D-1 0.00083 0.00042 0.00042 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.098042 0.253830 + 2 Cl 0.253830 17.394298 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.648128 0.000000 + 2 Cl -0.648128 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.648128 0.000000 + 2 Cl -0.648128 0.000000 + Electronic spatial extent (au): = 169.3268 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -9.3271 Tot= 9.3271 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1367 YY= -19.1367 ZZ= -10.6964 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.8134 YY= -2.8134 ZZ= 5.6269 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9857 XYY= 0.0000 + XXY= 0.0000 XXZ= -8.6932 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -8.6932 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.4127 YYYY= -24.4127 ZZZZ= -112.5304 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1376 XXZZ= -25.8396 YYZZ= -25.8396 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.191699366092D+01 E-N=-1.570621048760D+03 KE= 6.214484917563D+02 + Symmetry A1 KE= 5.071840117767D+02 + Symmetry A2 KE= 1.123447584250D-51 + Symmetry B1 KE= 5.713223998976D+01 + Symmetry B2 KE= 5.713223998976D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.698351 137.133824 + 2 O -40.504985 56.271288 + 3 O -10.422974 21.783229 + 4 O -7.889398 20.641628 + 5 O -7.888600 20.644307 + 6 O -7.888600 20.644307 + 7 O -2.826780 6.843225 + 8 O -1.548990 5.892287 + 9 O -1.548990 5.892287 + 10 O -1.548972 5.879466 + 11 O -0.937184 2.954084 + 12 O -0.364357 2.085262 + 13 O -0.348076 2.029526 + 14 O -0.348076 2.029526 + 15 V -0.016697 0.181227 + 16 V 0.035924 0.102313 + 17 V 0.035924 0.102313 + 18 V 0.067304 0.196361 + 19 V 0.111652 0.308650 + 20 V 0.146658 0.404312 + 21 V 0.146658 0.404312 + 22 V 0.207793 0.493854 + 23 V 0.255453 0.341852 + 24 V 0.255453 0.341852 + 25 V 0.301042 0.531987 + 26 V 0.301042 0.531987 + 27 V 0.388686 0.876840 + 28 V 0.922775 3.296147 + 29 V 0.922775 3.296147 + 30 V 0.933867 3.482433 + 31 V 1.093270 2.203503 + 32 V 1.111576 2.103718 + 33 V 1.111576 2.103718 + 34 V 1.155529 2.251325 + 35 V 1.155529 2.251325 + 36 V 1.377076 4.251819 + Total kinetic energy from orbitals= 6.214484917563D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1Na1\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\V + ersion=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621.5745751\MP + 3=-621.5862698\PUHF=-621.4336176\PMP2-0=-621.5745751\MP4SDQ=-621.58632 + 88\CCSD=-621.5864188\CCSD(T)=-621.5885775\RMSD=2.408e-09\PG=C*V [C*(Na + 1Cl1)]\\@ + + + IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, + BUT TO BREAK UP BOTH, AND MAKE NEW ONES. + -- A. LINCOLN (1848) + Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:23 2019. diff --git a/Ref/Molecules/g09/O2.inp b/Ref/Molecules/g09/O2.inp deleted file mode 100644 index 83d77ab..0000000 --- a/Ref/Molecules/g09/O2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -O -O,1,r - -r=1.20639068 diff --git a/Ref/Molecules/g09/O2.out b/Ref/Molecules/g09/O2.out new file mode 100644 index 0000000..aa01257 --- /dev/null +++ b/Ref/Molecules/g09/O2.out @@ -0,0 +1,1230 @@ + Entering Gaussian System, Link 0=g09 + Input=O2.inp + Output=O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40002.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40003. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:23 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + O 1 r + Variables: + r 1.20639 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 16 + AtmWgt= 15.9949146 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.206391 + --------------------------------------------------------------------- + Stoichiometry O2(3) + Framework group D*H[C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.603195 + 2 8 0 0.000000 0.000000 -0.603195 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 + Leave Link 202 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 28.0732783428 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 2.74D-02 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -149.552084421032 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942173. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -149.594113563352 + DIIS: error= 6.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -149.594113563352 IErMin= 1 ErrMin= 6.14D-02 + ErrMax= 6.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-02 BMatP= 5.15D-02 + IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.603 Goal= None Shift= 0.000 + GapD= 0.603 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.70D-03 MaxDP=1.70D-02 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -149.608045587045 Delta-E= -0.013932023694 Rises=F Damp=F + DIIS: error= 3.94D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -149.608045587045 IErMin= 2 ErrMin= 3.94D-03 + ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 5.15D-02 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02 + Coeff-Com: -0.754D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.724D-02 0.101D+01 + Gap= 0.593 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=5.25D-03 DE=-1.39D-02 OVMax= 3.02D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -149.608288519624 Delta-E= -0.000242932579 Rises=F Damp=F + DIIS: error= 7.00D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -149.608288519624 IErMin= 3 ErrMin= 7.00D-04 + ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 4.83D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 + Coeff-Com: -0.105D-01 0.665D-01 0.944D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.660D-01 0.944D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=1.01D-03 DE=-2.43D-04 OVMax= 8.86D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -149.608298345547 Delta-E= -0.000009825922 Rises=F Damp=F + DIIS: error= 1.77D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -149.608298345547 IErMin= 4 ErrMin= 1.77D-04 + ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.73D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 + Coeff-Com: -0.467D-03-0.922D-02 0.714D-01 0.938D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.466D-03-0.920D-02 0.713D-01 0.938D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=2.70D-04 DE=-9.83D-06 OVMax= 2.29D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -149.608298893581 Delta-E= -0.000000548034 Rises=F Damp=F + DIIS: error= 5.27D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -149.608298893581 IErMin= 5 ErrMin= 5.27D-05 + ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 7.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00 + Coeff: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=7.40D-06 MaxDP=6.81D-05 DE=-5.48D-07 OVMax= 6.02D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -149.608298929976 Delta-E= -0.000000036394 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -149.608298929976 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01 + Coeff: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=6.66D-07 MaxDP=5.30D-06 DE=-3.64D-08 OVMax= 4.92D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -149.608298930152 Delta-E= -0.000000000176 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -149.608298930152 IErMin= 7 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 1.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00 + Coeff-Com: 0.114D+01 + Coeff: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00 + Coeff: 0.114D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=3.04D-08 MaxDP=2.53D-07 DE=-1.76D-10 OVMax= 3.17D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -149.608298930153 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.02D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -149.608298930153 IErMin= 8 ErrMin= 2.02D-08 + ErrMax= 2.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 5.36D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01 + Coeff-Com: -0.316D+00 0.129D+01 + Coeff: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01 + Coeff: -0.316D+00 0.129D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=3.85D-09 MaxDP=2.94D-08 DE=-7.96D-13 OVMax= 5.00D-08 + + SCF Done: E(ROHF) = -149.608298930 A.U. after 8 cycles + NFock= 8 Conv=0.39D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 1.494873862265D+02 PE=-4.111141453137D+02 EE= 8.394518181430D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.92D-05 + Largest core mixing into a valence orbital is 2.93D-05 + Largest valence mixing into a core orbital is 8.77D-05 + Largest core mixing into a valence orbital is 5.77D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 9 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.1205509756D-01 + Leave Link 801 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33371638 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 51324 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1506775 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33371638 + LASXX= 4769 LTotXX= 4769 LenRXX= 7869 + LTotAB= 3100 MaxLAS= 36660 LenRXY= 0 + NonZer= 12638 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1486321 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1025237147D-01 E2= -0.4635245837D-01 + alpha-beta T2 = 0.6704989294D-01 E2= -0.2522207900D+00 + beta-beta T2 = 0.2884457602D-01 E2= -0.6792479572D-01 + ANorm= 0.1054564733D+01 + E2 = -0.3785531417D+00 EUMP2 = -0.14998685207183D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.14960829893D+03 E(PMP2)= -0.14998685207D+03 + Leave Link 804 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.14466152D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2401565D-02 conv= 1.00D-05. + RLE energy= -0.3732179295 + E3= 0.19755327D-01 EROMP3= -0.14996709675D+03 + E4(SDQ)= -0.10673320D-01 ROMP4(SDQ)= -0.14997777007D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37313169 E(Corr)= -149.98143062 + NORM(A)= 0.10524466D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.5541656D-01 conv= 1.00D-05. + RLE energy= -0.3683832428 + DE(Corr)= -0.35289091 E(CORR)= -149.96118984 Delta= 2.02D-02 + NORM(A)= 0.10503344D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.4110054D-01 conv= 1.00D-05. + RLE energy= -0.3679382064 + DE(Corr)= -0.35620183 E(CORR)= -149.96450076 Delta=-3.31D-03 + NORM(A)= 0.10499738D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5748980D-01 conv= 1.00D-05. + RLE energy= -0.3661560450 + DE(Corr)= -0.36163512 E(CORR)= -149.96993405 Delta=-5.43D-03 + NORM(A)= 0.10502562D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6982300D-02 conv= 1.00D-05. + RLE energy= -0.3666791888 + DE(Corr)= -0.36696643 E(CORR)= -149.97526536 Delta=-5.33D-03 + NORM(A)= 0.10504198D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.4561770D-03 conv= 1.00D-05. + RLE energy= -0.3665238324 + DE(Corr)= -0.36634648 E(CORR)= -149.97464541 Delta= 6.20D-04 + NORM(A)= 0.10504227D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.1049474D-04 conv= 1.00D-05. + RLE energy= -0.3665370185 + DE(Corr)= -0.36654107 E(CORR)= -149.97484000 Delta=-1.95D-04 + NORM(A)= 0.10504295D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4463241D-04 conv= 1.00D-05. + RLE energy= -0.3665385073 + DE(Corr)= -0.36653843 E(CORR)= -149.97483736 Delta= 2.64D-06 + NORM(A)= 0.10504303D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.8062037D-05 conv= 1.00D-05. + RLE energy= -0.3665381666 + DE(Corr)= -0.36653813 E(CORR)= -149.97483706 Delta= 2.97D-07 + NORM(A)= 0.10504303D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.1453131D-05 conv= 1.00D-05. + RLE energy= -0.3665383223 + DE(Corr)= -0.36653823 E(CORR)= -149.97483716 Delta=-9.36D-08 + NORM(A)= 0.10504304D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.2973118D-06 conv= 1.00D-05. + RLE energy= -0.3665382441 + DE(Corr)= -0.36653825 E(CORR)= -149.97483718 Delta=-2.12D-08 + NORM(A)= 0.10504304D+01 + CI/CC converged in 11 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 3.30D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BBBB 7 6 8 9 0.103577D+00 + Largest amplitude= 1.04D-01 + Time for triples= 7.08 seconds. + T4(CCSD)= -0.10347146D-01 + T5(CCSD)= -0.10527081D-03 + CCSD(T)= -0.14998528959D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947 + Alpha occ. eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 + Alpha virt. eigenvalues -- 0.43269 1.06124 1.06124 1.06590 1.14310 + Alpha virt. eigenvalues -- 1.17090 1.17090 1.31072 1.95067 2.36561 + Alpha virt. eigenvalues -- 2.36561 2.62965 2.62965 2.94255 2.94255 + Alpha virt. eigenvalues -- 3.15122 3.64568 3.64568 4.17148 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947 + 1 1 O 1S 0.70515 0.70520 -0.15086 -0.15867 -0.05519 + 2 2S 0.01020 0.01045 0.33477 0.36189 0.10189 + 3 3S -0.00175 -0.00401 0.26621 0.45427 0.26774 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00122 -0.00128 -0.16310 0.14031 0.46328 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00056 0.00149 -0.04458 0.05329 0.24216 + 10 6D 0 -0.00028 0.00037 0.02634 -0.01044 -0.03153 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.70515 -0.70520 -0.15086 0.15867 -0.05519 + 16 2S 0.01020 -0.01045 0.33477 -0.36189 0.10189 + 17 3S -0.00175 0.00401 0.26621 -0.45427 0.26774 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00122 -0.00128 0.16310 0.14031 -0.46328 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00056 0.00149 0.04458 0.05329 -0.24216 + 24 6D 0 -0.00028 -0.00037 0.02634 0.01044 -0.03153 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 0.43269 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09855 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.18714 + 3 3S 0.00000 0.00000 0.00000 0.00000 1.23244 + 4 4PX 0.44542 0.00000 0.00000 0.53356 0.00000 + 5 4PY 0.00000 0.44542 0.53356 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218 + 7 5PX 0.28352 0.00000 0.00000 0.39652 0.00000 + 8 5PY 0.00000 0.28352 0.39652 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01592 + 11 6D+1 -0.03313 0.00000 0.00000 0.00501 0.00000 + 12 6D-1 0.00000 -0.03313 0.00501 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09855 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.18714 + 17 3S 0.00000 0.00000 0.00000 0.00000 -1.23244 + 18 4PX 0.44542 0.00000 0.00000 -0.53356 0.00000 + 19 4PY 0.00000 0.44542 -0.53356 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218 + 21 5PX 0.28352 0.00000 0.00000 -0.39652 0.00000 + 22 5PY 0.00000 0.28352 -0.39652 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.01592 + 25 6D+1 0.03313 0.00000 0.00000 0.00501 0.00000 + 26 6D-1 0.00000 0.03313 0.00501 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 1.06124 1.06124 1.06590 1.14310 1.17090 + 1 1 O 1S 0.02129 0.00000 0.00000 0.02570 0.00000 + 2 2S -0.03651 0.00000 0.00000 -0.09434 0.00000 + 3 3S -0.98764 0.00000 0.00000 0.31057 0.00000 + 4 4PX 0.00000 0.00000 0.67898 0.00000 -0.63356 + 5 4PY 0.00000 0.67898 0.00000 0.00000 0.00000 + 6 4PZ -0.70021 0.00000 0.00000 -0.58771 0.00000 + 7 5PX 0.00000 0.00000 -0.62328 0.00000 1.05983 + 8 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000 + 9 5PZ 1.33502 0.00000 0.00000 0.81825 0.00000 + 10 6D 0 -0.09342 0.00000 0.00000 0.10187 0.00000 + 11 6D+1 0.00000 0.00000 -0.04165 0.00000 0.00959 + 12 6D-1 0.00000 -0.04165 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02129 0.00000 0.00000 0.02570 0.00000 + 16 2S 0.03651 0.00000 0.00000 -0.09434 0.00000 + 17 3S 0.98764 0.00000 0.00000 0.31057 0.00000 + 18 4PX 0.00000 0.00000 0.67898 0.00000 0.63356 + 19 4PY 0.00000 0.67898 0.00000 0.00000 0.00000 + 20 4PZ -0.70021 0.00000 0.00000 0.58771 0.00000 + 21 5PX 0.00000 0.00000 -0.62328 0.00000 -1.05983 + 22 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000 + 23 5PZ 1.33502 0.00000 0.00000 -0.81825 0.00000 + 24 6D 0 0.09342 0.00000 0.00000 0.10187 0.00000 + 25 6D+1 0.00000 0.00000 0.04165 0.00000 0.00959 + 26 6D-1 0.00000 0.04165 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 1.17090 1.31072 1.95067 2.36561 2.36561 + 1 1 O 1S 0.00000 -0.04345 -0.00764 0.00000 0.00000 + 2 2S 0.00000 1.09152 -1.39157 0.00000 0.00000 + 3 3S 0.00000 -0.91580 3.29974 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.09587 0.00000 + 5 4PY -0.63356 0.00000 0.00000 0.00000 0.09587 + 6 4PZ 0.00000 -0.00964 0.04536 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.02991 0.00000 + 8 5PY 1.05983 0.00000 0.00000 0.00000 0.02991 + 9 5PZ 0.00000 0.08018 -1.55510 0.00000 0.00000 + 10 6D 0 0.00000 0.12492 -0.00838 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.63826 0.00000 + 12 6D-1 0.00959 0.00000 0.00000 0.00000 0.63826 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.04345 0.00764 0.00000 0.00000 + 16 2S 0.00000 1.09152 1.39157 0.00000 0.00000 + 17 3S 0.00000 -0.91580 -3.29974 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.09587 0.00000 + 19 4PY 0.63356 0.00000 0.00000 0.00000 0.09587 + 20 4PZ 0.00000 0.00964 0.04536 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.02991 0.00000 + 22 5PY -1.05983 0.00000 0.00000 0.00000 0.02991 + 23 5PZ 0.00000 -0.08018 -1.55510 0.00000 0.00000 + 24 6D 0 0.00000 0.12492 0.00838 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.63826 0.00000 + 26 6D-1 0.00959 0.00000 0.00000 0.00000 -0.63826 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 2.62965 2.62965 2.94255 2.94255 3.15122 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.42874 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.19112 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.34985 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30250 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.69139 0.00000 0.72395 0.00000 0.00000 + 14 6D-2 0.00000 0.69139 0.00000 0.72395 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.42874 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.19112 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.34985 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.30250 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.69139 0.00000 -0.72395 0.00000 0.00000 + 28 6D-2 0.00000 0.69139 0.00000 -0.72395 0.00000 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 3.64568 3.64568 4.17148 + 1 1 O 1S 0.00000 0.00000 -0.07399 + 2 2S 0.00000 0.00000 -0.34575 + 3 3S 0.00000 0.00000 2.08360 + 4 4PX 0.00778 0.00000 0.00000 + 5 4PY 0.00000 0.00778 0.00000 + 6 4PZ 0.00000 0.00000 -0.35451 + 7 5PX -0.27683 0.00000 0.00000 + 8 5PY 0.00000 -0.27683 0.00000 + 9 5PZ 0.00000 0.00000 -1.22218 + 10 6D 0 0.00000 0.00000 1.03591 + 11 6D+1 0.83703 0.00000 0.00000 + 12 6D-1 0.00000 0.83703 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.07399 + 16 2S 0.00000 0.00000 0.34575 + 17 3S 0.00000 0.00000 -2.08360 + 18 4PX -0.00778 0.00000 0.00000 + 19 4PY 0.00000 -0.00778 0.00000 + 20 4PZ 0.00000 0.00000 -0.35451 + 21 5PX 0.27683 0.00000 0.00000 + 22 5PY 0.00000 0.27683 0.00000 + 23 5PZ 0.00000 0.00000 -1.22218 + 24 6D 0 0.00000 0.00000 -1.03591 + 25 6D+1 0.83703 0.00000 0.00000 + 26 6D-1 0.00000 0.83703 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04553 + 2 2S -0.09898 0.25363 + 3 3S -0.13107 0.28073 0.34893 + 4 4PX 0.00000 0.00000 0.00000 0.48309 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48309 + 6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.33785 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.33785 + 9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000 + 10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01208 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01208 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000 + 16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000 + 17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.08629 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08629 + 20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.08528 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.08528 + 23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000 + 24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01743 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01743 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26092 + 7 5PX 0.00000 0.23761 + 8 5PY 0.00000 0.00000 0.23761 + 9 5PZ 0.12693 0.00000 0.00000 0.06347 + 10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180 + 11 6D+1 0.00000 -0.00741 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00741 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434 + 16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937 + 17 3S 0.01688 0.00000 0.00000 0.02877 0.00331 + 18 4PX 0.00000 -0.08528 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.08528 0.00000 0.00000 + 20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744 + 21 5PX 0.00000 -0.07684 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.07684 0.00000 0.00000 + 23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825 + 24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158 + 25 6D+1 0.00000 0.01138 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01138 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00112 + 12 6D-1 0.00000 0.00112 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107 + 18 4PX -0.01743 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01743 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499 + 21 5PX -0.01138 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.01138 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051 + 25 6D+1 -0.00107 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00107 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.25363 + 17 3S 0.28073 0.34893 + 18 4PX 0.00000 0.00000 0.48309 + 19 4PY 0.00000 0.00000 0.00000 0.48309 + 20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092 + 21 5PX 0.00000 0.00000 0.33785 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.33785 0.00000 + 23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693 + 24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037 + 25 6D+1 0.00000 0.00000 0.01208 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01208 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.23761 + 22 5PY 0.00000 0.23761 + 23 5PZ 0.00000 0.00000 0.06347 + 24 6D 0 0.00000 0.00000 0.00937 0.00180 + 25 6D+1 0.00741 0.00000 0.00000 0.00000 0.00112 + 26 6D-1 0.00000 0.00741 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00112 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04553 + 2 2S -0.09898 0.25363 + 3 3S -0.13107 0.28073 0.34893 + 4 4PX 0.00000 0.00000 0.00000 0.19840 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19840 + 6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.12629 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.12629 + 9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000 + 10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01476 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01476 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000 + 16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000 + 17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.19840 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.19840 + 20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.12629 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.12629 + 23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000 + 24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01476 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01476 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26092 + 7 5PX 0.00000 0.08039 + 8 5PY 0.00000 0.00000 0.08039 + 9 5PZ 0.12693 0.00000 0.00000 0.06347 + 10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180 + 11 6D+1 0.00000 -0.00939 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00939 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434 + 16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937 + 17 3S 0.01688 0.00000 0.00000 0.02877 0.00331 + 18 4PX 0.00000 0.12629 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.12629 0.00000 0.00000 + 20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744 + 21 5PX 0.00000 0.08039 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08039 0.00000 0.00000 + 23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825 + 24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158 + 25 6D+1 0.00000 0.00939 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00939 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00110 + 12 6D-1 0.00000 0.00110 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107 + 18 4PX -0.01476 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01476 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499 + 21 5PX -0.00939 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00939 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051 + 25 6D+1 -0.00110 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00110 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.25363 + 17 3S 0.28073 0.34893 + 18 4PX 0.00000 0.00000 0.19840 + 19 4PY 0.00000 0.00000 0.00000 0.19840 + 20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092 + 21 5PX 0.00000 0.00000 0.12629 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12629 0.00000 + 23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693 + 24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037 + 25 6D+1 0.00000 0.00000 0.01476 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01476 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.08039 + 22 5PY 0.00000 0.08039 + 23 5PZ 0.00000 0.00000 0.06347 + 24 6D 0 0.00000 0.00000 0.00937 0.00180 + 25 6D+1 0.00939 0.00000 0.00000 0.00000 0.00110 + 26 6D-1 0.00000 0.00939 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00110 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09105 + 2 2S -0.04458 0.50726 + 3 3S -0.04819 0.44480 0.69786 + 4 4PX 0.00000 0.00000 0.00000 0.68148 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.68148 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.23266 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23266 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00001 0.00152 0.00000 0.00000 + 16 2S 0.00001 -0.00143 -0.02306 0.00000 0.00000 + 17 3S 0.00152 -0.02306 -0.05819 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00454 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00454 + 20 4PZ -0.00044 0.01549 -0.00655 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00647 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00647 + 23 5PZ -0.00023 0.00892 -0.03401 0.00000 0.00000 + 24 6D 0 -0.00019 0.00349 0.00080 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00333 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00333 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.52184 + 7 5PX 0.00000 0.31800 + 8 5PY 0.00000 0.00000 0.31800 + 9 5PZ 0.12725 0.00000 0.00000 0.12694 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00359 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.00044 0.00000 0.00000 -0.00023 -0.00019 + 16 2S 0.01549 0.00000 0.00000 0.00892 0.00349 + 17 3S -0.00655 0.00000 0.00000 -0.03401 0.00080 + 18 4PX 0.00000 0.00647 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00647 0.00000 0.00000 + 20 4PZ 0.08562 0.00000 0.00000 0.04620 0.00843 + 21 5PX 0.00000 0.00173 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00173 0.00000 0.00000 + 23 5PZ 0.04620 0.00000 0.00000 0.02435 0.00049 + 24 6D 0 0.00843 0.00000 0.00000 0.00049 0.00079 + 25 6D+1 0.00000 0.00329 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00329 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00222 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09105 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04458 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04819 + 18 4PX 0.00333 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00333 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00329 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00329 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00051 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00051 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.50726 + 17 3S 0.44480 0.69786 + 18 4PX 0.00000 0.00000 0.68148 + 19 4PY 0.00000 0.00000 0.00000 0.68148 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52184 + 21 5PX 0.00000 0.00000 0.23266 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.23266 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.12725 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.31800 + 22 5PY 0.00000 0.31800 + 23 5PZ 0.00000 0.00000 0.12694 + 24 6D 0 0.00000 0.00000 0.00000 0.00359 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00222 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00222 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99895 0.99948 0.99948 0.00000 + 2 2S 0.91091 0.45546 0.45546 0.00000 + 3 3S 0.97499 0.48750 0.48750 0.00000 + 4 4PX 0.92848 0.63728 0.29120 0.34608 + 5 4PY 0.92848 0.63728 0.29120 0.34608 + 6 4PZ 0.79784 0.39892 0.39892 0.00000 + 7 5PX 0.56216 0.35773 0.20442 0.15331 + 8 5PY 0.56216 0.35773 0.20442 0.15331 + 9 5PZ 0.29991 0.14995 0.14995 0.00000 + 10 6D 0 0.01739 0.00870 0.00870 0.00000 + 11 6D+1 0.00936 0.00498 0.00437 0.00061 + 12 6D-1 0.00936 0.00498 0.00437 0.00061 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 1.99895 0.99948 0.99948 0.00000 + 16 2S 0.91091 0.45546 0.45546 0.00000 + 17 3S 0.97499 0.48750 0.48750 0.00000 + 18 4PX 0.92848 0.63728 0.29120 0.34608 + 19 4PY 0.92848 0.63728 0.29120 0.34608 + 20 4PZ 0.79784 0.39892 0.39892 0.00000 + 21 5PX 0.56216 0.35773 0.20442 0.15331 + 22 5PY 0.56216 0.35773 0.20442 0.15331 + 23 5PZ 0.29991 0.14995 0.14995 0.00000 + 24 6D 0 0.01739 0.00870 0.00870 0.00000 + 25 6D+1 0.00936 0.00498 0.00437 0.00061 + 26 6D-1 0.00936 0.00498 0.00437 0.00061 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.841176 0.158824 + 2 O 0.158824 7.841176 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 1.308093 -0.308093 + 2 O -0.308093 1.308093 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Electronic spatial extent (au): = 43.2286 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.8591 YY= -9.8591 ZZ= -10.4638 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2016 YY= 0.2016 ZZ= -0.4031 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.4370 YYYY= -6.4370 ZZZZ= -27.6700 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.1457 XXZZ= -5.8868 YYZZ= -5.8868 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.807327834277D+01 E-N=-4.111141453066D+02 KE= 1.494873862265D+02 + Symmetry AG KE= 6.960437708689D+01 + Symmetry B1G KE= 1.128953070779D-34 + Symmetry B2G KE= 3.010041336882D+00 + Symmetry B3G KE= 3.010041336882D+00 + Symmetry AU KE= 2.665966052776D-34 + Symmetry B1U KE= 6.504037273167D+01 + Symmetry B2U KE= 4.411276867077D+00 + Symmetry B3U KE= 4.411276867077D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -20.747809 29.212930 + 2 (SGU)--O -20.747227 29.215782 + 3 (SGG)--O -1.709652 2.893168 + 4 (SGU)--O -1.187977 3.304404 + 5 (SGG)--O -0.819472 2.696090 + 6 (PIU)--O -0.819472 2.205638 + 7 (PIU)--O -0.763504 2.205638 + 8 (PIG)--O -0.528107 3.010041 + 9 (PIG)--O -0.528107 3.010041 + 10 (SGU)--V 0.432687 3.285134 + 11 (SGU)--V 1.061244 4.051624 + 12 (PIU)--V 1.061244 3.589593 + 13 (PIU)--V 1.065901 3.589593 + 14 (SGG)--V 1.143097 2.977435 + 15 (PIG)--V 1.170904 3.255179 + 16 (PIG)--V 1.170904 3.255179 + 17 (SGG)--V 1.310724 3.716559 + 18 (SGU)--V 1.950672 4.031173 + 19 (PIU)--V 2.365614 3.812913 + 20 (PIU)--V 2.365614 3.812913 + 21 (DLTG)--V 2.629646 3.987065 + 22 (DLTG)--V 2.629646 3.987065 + 23 (DLTU)--V 2.942547 4.323403 + 24 (DLTU)--V 2.942547 4.323403 + 25 (SGG)--V 3.151217 5.242794 + 26 (PIG)--V 3.645679 5.088533 + 27 (PIG)--V 3.645679 5.088533 + 28 (SGU)--V 4.171476 6.158103 + Total kinetic energy from orbitals= 1.555074689002D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.062607 1.062607 -2.125213 + 2 Atom 1.062607 1.062607 -2.125213 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000 + 1 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000 + Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000 + + Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000 + 2 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000 + Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O2(3)\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\O,1,1.20639068\\Ver + sion=ES64L-G09RevD.01\State=3-SGG\HF=-149.6082989\MP2=-149.9868521\MP3 + =-149.9670967\PUHF=-149.6082989\PMP2-0=-149.9868521\MP4SDQ=-149.977770 + 1\CCSD=-149.9748372\CCSD(T)=-149.9852896\RMSD=3.851e-09\PG=D*H [C*(O1. + O1)]\\@ + + + You never know when you're making a memory. + -- Rickie Lee Jones + Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:50 2019. diff --git a/Ref/Molecules/g09/OH.inp b/Ref/Molecules/g09/OH.inp deleted file mode 100644 index 0cd61dc..0000000 --- a/Ref/Molecules/g09/OH.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,2 -O -H,1,ROH - -ROH=0.97613331 diff --git a/Ref/Molecules/g09/OH.out b/Ref/Molecules/g09/OH.out new file mode 100644 index 0000000..321ce0a --- /dev/null +++ b/Ref/Molecules/g09/OH.out @@ -0,0 +1,952 @@ + Entering Gaussian System, Link 0=g09 + Input=OH.inp + Output=OH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40004.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40005. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:50 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + O + H 1 ROH + Variables: + ROH 0.97613 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 1 + AtmWgt= 15.9949146 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 8.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.976133 + --------------------------------------------------------------------- + Stoichiometry HO(2) + Framework group C*V[C*(HO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.108459 + 2 1 0 0.000000 0.000000 -0.867674 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 + Leave Link 202 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.204958291676 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.204958291676 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.204958291676 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.639666333411 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.639666333411 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.639666333411 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 4.3369257307 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 1.04D-01 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -75.3343739230833 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + Leave Link 401 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.3725697095021 + DIIS: error= 3.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.3725697095021 IErMin= 1 ErrMin= 3.50D-02 + ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 3.39D-02 + IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.315 Goal= None Shift= 0.000 + GapD= 0.315 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.24D-03 MaxDP=6.31D-02 OVMax= 5.70D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -75.3813450578011 Delta-E= -0.008775348299 Rises=F Damp=T + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.3813450578011 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.39D-02 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: -0.516D+00 0.152D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.412D+00 0.141D+01 + Gap= 0.341 Goal= None Shift= 0.000 + RMSDP=2.05D-03 MaxDP=2.10D-02 DE=-8.78D-03 OVMax= 3.14D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -75.3896715877360 Delta-E= -0.008326529935 Rises=F Damp=F + DIIS: error= 2.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -75.3896715877360 IErMin= 3 ErrMin= 2.08D-03 + ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 7.01D-03 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 + Coeff-Com: -0.105D+00 0.149D+00 0.956D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.102D+00 0.146D+00 0.957D+00 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=4.29D-04 MaxDP=4.79D-03 DE=-8.33D-03 OVMax= 5.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -75.3898043036971 Delta-E= -0.000132715961 Rises=F Damp=F + DIIS: error= 4.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -75.3898043036971 IErMin= 4 ErrMin= 4.22D-04 + ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 1.42D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 + Coeff-Com: 0.325D-01-0.541D-01-0.229D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.324D-01-0.538D-01-0.228D+00 0.125D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.30D-04 MaxDP=8.97D-04 DE=-1.33D-04 OVMax= 1.46D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -75.3898111150727 Delta-E= -0.000006811376 Rises=F Damp=F + DIIS: error= 9.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -75.3898111150727 IErMin= 5 ErrMin= 9.21D-05 + ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01 + Coeff: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=3.13D-05 MaxDP=1.97D-04 DE=-6.81D-06 OVMax= 3.68D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -75.3898114664798 Delta-E= -0.000000351407 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -75.3898114664798 IErMin= 6 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01 + Coeff: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=9.90D-06 MaxDP=6.75D-05 DE=-3.51D-07 OVMax= 9.79D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -75.3898114895522 Delta-E= -0.000000023072 Rises=F Damp=F + DIIS: error= 2.10D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -75.3898114895522 IErMin= 7 ErrMin= 2.10D-06 + ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01 + Coeff: 0.108D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=7.42D-07 MaxDP=5.86D-06 DE=-2.31D-08 OVMax= 7.38D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -75.3898114897128 Delta-E= -0.000000000161 Rises=F Damp=F + DIIS: error= 3.54D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -75.3898114897128 IErMin= 8 ErrMin= 3.54D-07 + ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02 + Coeff-Com: -0.172D+00 0.118D+01 + Coeff: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02 + Coeff: -0.172D+00 0.118D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=9.73D-08 MaxDP=7.91D-07 DE=-1.61D-10 OVMax= 8.35D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -75.3898114897148 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.82D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -75.3898114897148 IErMin= 9 ErrMin= 2.82D-08 + ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-15 BMatP= 1.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02 + Coeff-Com: 0.125D-01-0.166D+00 0.115D+01 + Coeff: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02 + Coeff: 0.125D-01-0.166D+00 0.115D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.05D-08 MaxDP=7.45D-08 DE=-2.02D-12 OVMax= 9.28D-08 + + Cycle 10 Pass 1 IDiag 1: + E= -75.3898114897148 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.70D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -75.3898114897148 IErMin=10 ErrMin= 5.70D-09 + ErrMax= 5.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-16 BMatP= 8.92D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05 + Coeff-Com: -0.144D-02 0.154D-01-0.169D+00 0.115D+01 + Coeff: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05 + Coeff: -0.144D-02 0.154D-01-0.169D+00 0.115D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.19D-09 MaxDP=1.51D-08 DE=-1.42D-14 OVMax= 1.19D-08 + + SCF Done: E(ROHF) = -75.3898114897 A.U. after 10 cycles + NFock= 10 Conv=0.12D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.536179880550D+01 PE=-1.880515457648D+02 EE= 3.296300973892D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.49D-05 + Largest core mixing into a valence orbital is 1.50D-05 + Largest valence mixing into a core orbital is 7.37D-05 + Largest core mixing into a valence orbital is 3.01D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 3 NVA= 14 NVB= 15 + Singles contribution to E2= -0.2699170568D-02 + Leave Link 801 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33384142 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33384142 + LASXX= 1930 LTotXX= 1930 LenRXX= 11340 + LTotAB= 1533 MaxLAS= 11340 LenRXY= 1533 + NonZer= 12636 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 733769 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5762176369D-02 E2= -0.2468885669D-01 + alpha-beta T2 = 0.2717165384D-01 E2= -0.1140810223D+00 + beta-beta T2 = 0.2776353104D-02 E2= -0.1165065186D-01 + ANorm= 0.1018114303D+01 + E2 = -0.1531197015D+00 EUMP2 = -0.75542931191178D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.75389811490D+02 E(PMP2)= -0.75542931191D+02 + Leave Link 804 at Tue Mar 26 00:03:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.14126297D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0587478D-02 conv= 1.00D-05. + RLE energy= -0.1515456153 + E3= -0.12528380D-01 EROMP3= -0.75555459571D+02 + E4(SDQ)= -0.15287902D-02 ROMP4(SDQ)= -0.75556988361D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15152849 E(Corr)= -75.541339984 + NORM(A)= 0.10176992D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0397244D-01 conv= 1.00D-05. + RLE energy= -0.1529137069 + DE(Corr)= -0.16387100 E(CORR)= -75.553682485 Delta=-1.23D-02 + NORM(A)= 0.10180209D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.6072685D-02 conv= 1.00D-05. + RLE energy= -0.1588688352 + DE(Corr)= -0.16416267 E(CORR)= -75.553974159 Delta=-2.92D-04 + NORM(A)= 0.10196770D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.8858423D-02 conv= 1.00D-05. + RLE energy= -0.1744473331 + DE(Corr)= -0.16555096 E(CORR)= -75.555362448 Delta=-1.39D-03 + NORM(A)= 0.10255013D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.3431262D-02 conv= 1.00D-05. + RLE energy= -0.1656621689 + DE(Corr)= -0.16930881 E(CORR)= -75.559120295 Delta=-3.76D-03 + NORM(A)= 0.10220351D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3653515D-02 conv= 1.00D-05. + RLE energy= -0.1677463396 + DE(Corr)= -0.16723154 E(CORR)= -75.557043027 Delta= 2.08D-03 + NORM(A)= 0.10228376D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.6428113D-04 conv= 1.00D-05. + RLE energy= -0.1677339128 + DE(Corr)= -0.16773913 E(CORR)= -75.557550623 Delta=-5.08D-04 + NORM(A)= 0.10228297D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6415238D-04 conv= 1.00D-05. + RLE energy= -0.1677340128 + DE(Corr)= -0.16773338 E(CORR)= -75.557544868 Delta= 5.76D-06 + NORM(A)= 0.10228301D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.3654785D-05 conv= 1.00D-05. + RLE energy= -0.1677338441 + DE(Corr)= -0.16773401 E(CORR)= -75.557545501 Delta=-6.33D-07 + NORM(A)= 0.10228300D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2072369D-05 conv= 1.00D-05. + RLE energy= -0.1677337849 + DE(Corr)= -0.16773375 E(CORR)= -75.557545243 Delta= 2.58D-07 + NORM(A)= 0.10228300D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.5511660D-06 conv= 1.00D-05. + RLE energy= -0.1677337530 + DE(Corr)= -0.16773380 E(CORR)= -75.557545287 Delta=-4.34D-08 + NORM(A)= 0.10228300D+01 + CI/CC converged in 11 iterations to DelEn=-4.34D-08 Conv= 1.00D-07 ErrA1= 3.55D-06 Conv= 1.00D-05 + Largest amplitude= 5.29D-02 + Time for triples= 1.52 seconds. + T4(CCSD)= -0.18086788D-02 + T5(CCSD)= 0.38020154D-04 + CCSD(T)= -0.75559315945D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (SG) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + Unable to determine electronic state: partially filled degenerate orbitals. + Alpha occ. eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182 + Alpha virt. eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606 + Alpha virt. eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863 + Alpha virt. eigenvalues -- 2.87865 3.20529 3.26409 3.97112 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182 + 1 1 O 1S 0.99725 -0.21491 -0.06899 0.00000 0.00000 + 2 2S 0.01459 0.46581 0.14728 0.00000 0.00000 + 3 3S -0.00306 0.46097 0.32676 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.65057 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.67774 + 6 4PZ -0.00150 -0.08301 0.52379 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.48728 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.45954 + 9 5PZ 0.00050 -0.00257 0.29894 0.00000 0.00000 + 10 6D 0 0.00026 0.00662 -0.02198 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01529 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01622 + 13 6D+2 0.00028 0.00133 -0.00009 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00025 0.21358 -0.37684 0.00000 0.00000 + 16 2S 0.00074 0.01391 -0.07333 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.03251 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02663 + 19 3PZ -0.00076 0.04410 -0.04021 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606 + 1 1 O 1S 0.06906 0.03205 0.00000 0.04868 0.00000 + 2 2S -0.06541 -0.12979 0.00000 -0.23851 0.00000 + 3 3S -0.80695 0.12469 0.00000 -0.46089 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.95463 + 5 4PY 0.00000 0.00000 -0.93568 0.00000 0.00000 + 6 4PZ 0.23538 0.36979 0.00000 -0.71213 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.02021 + 8 5PY 0.00000 0.00000 1.03780 0.00000 0.00000 + 9 5PZ 0.44800 0.23772 0.00000 1.51850 0.00000 + 10 6D 0 -0.01485 0.11336 0.00000 0.00104 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 + 12 6D-1 0.00000 0.00000 0.00005 0.00000 0.00000 + 13 6D+2 0.00188 0.00213 0.00000 0.00275 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.07468 1.27643 0.00000 0.77800 0.00000 + 16 2S 1.40899 -0.87554 0.00000 0.29372 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.05088 + 18 3PY 0.00000 0.00000 0.04292 0.00000 0.00000 + 19 3PZ 0.02769 -0.28922 0.00000 0.36106 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863 + 1 1 O 1S 0.00000 0.00000 0.03595 0.03789 -0.00151 + 2 2S 0.00000 0.00000 -1.66468 -0.46439 0.00475 + 3 3S 0.00000 0.00000 2.46002 -0.53332 0.03208 + 4 4PX 0.00000 0.02937 0.00000 0.00000 0.00000 + 5 4PY 0.02392 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.01247 0.75375 -0.01619 + 7 5PX 0.00000 -0.45912 0.00000 0.00000 0.00000 + 8 5PY -0.44843 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.72151 0.11519 -0.02161 + 10 6D 0 0.00000 0.00000 -0.05170 0.15648 0.01498 + 11 6D+1 0.00000 -0.14865 0.00000 0.00000 0.00000 + 12 6D-1 -0.15052 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00033 0.01527 0.99978 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.57640 0.47641 -0.03452 + 16 2S 0.00000 0.00000 -0.74840 0.30120 -0.01073 + 17 3PX 0.00000 1.01604 0.00000 0.00000 0.00000 + 18 3PY 1.01562 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.34009 1.27234 -0.03521 + 16 17 18 19 + V V V V + Eigenvalues -- 2.87865 3.20529 3.26409 3.97112 + 1 1 O 1S 0.00000 0.00000 0.00000 0.04328 + 2 2S 0.00000 0.00000 0.00000 0.15928 + 3 3S 0.00000 0.00000 0.00000 -1.50560 + 4 4PX 0.00000 0.00000 0.01690 0.00000 + 5 4PY 0.00000 0.01727 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.39469 + 7 5PX 0.00000 0.00000 -0.20597 0.00000 + 8 5PY 0.00000 -0.20541 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 1.00297 + 10 6D 0 0.00000 0.00000 0.00000 -1.25213 + 11 6D+1 0.00000 0.00000 1.04924 0.00000 + 12 6D-1 0.00000 1.04896 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.01407 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 1.54448 + 16 2S 0.00000 0.00000 0.00000 0.30283 + 17 3PX 0.00000 0.00000 0.52806 0.00000 + 18 3PY 0.00000 0.52989 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 1.07807 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04545 + 2 2S -0.09572 0.23888 + 3 3S -0.12466 0.26281 0.31928 + 4 4PX 0.00000 0.00000 0.00000 0.42324 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933 + 6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31145 + 9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000 + 10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01099 + 13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000 + 16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01805 + 19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.28125 + 7 5PX 0.00000 0.23744 + 8 5PY 0.00000 0.00000 0.21118 + 9 5PZ 0.15680 0.00000 0.00000 0.08937 + 10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053 + 11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00746 0.00000 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970 + 16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170 + 17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01224 0.00000 0.00000 + 19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118 + 11 12 13 14 15 + 11 6D+1 0.00023 + 12 6D-1 0.00000 0.00026 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762 + 16 2S 0.00000 0.00000 0.00003 0.00000 0.03061 + 17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00043 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457 + 16 17 18 19 + 16 2S 0.00557 + 17 3PX 0.00000 0.00106 + 18 3PY 0.00000 0.00000 0.00071 + 19 3PZ 0.00356 0.00000 0.00000 0.00356 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04545 + 2 2S -0.09572 0.23888 + 3 3S -0.12466 0.26281 0.31928 + 4 4PX 0.00000 0.00000 0.00000 0.42324 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000 + 10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000 + 16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.28125 + 7 5PX 0.00000 0.23744 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.15680 0.00000 0.00000 0.08937 + 10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053 + 11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970 + 16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170 + 17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118 + 11 12 13 14 15 + 11 6D+1 0.00023 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762 + 16 2S 0.00000 0.00000 0.00003 0.00000 0.03061 + 17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457 + 16 17 18 19 + 16 2S 0.00557 + 17 3PX 0.00000 0.00106 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00356 0.00000 0.00000 0.00356 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09089 + 2 2S -0.04311 0.47777 + 3 3S -0.04583 0.41640 0.63855 + 4 4PX 0.00000 0.00000 0.00000 0.84647 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31782 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.15612 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00190 0.02520 -0.02395 0.00000 0.00000 + 16 2S 0.00036 -0.00302 -0.02249 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00782 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00334 + 19 3PZ -0.00146 0.01277 0.00559 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.56250 + 7 5PX 0.00000 0.47489 + 8 5PY 0.00000 0.00000 0.21118 + 9 5PZ 0.15719 0.00000 0.00000 0.17875 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00105 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.11770 0.00000 0.00000 0.14034 0.00439 + 16 2S 0.00844 0.00000 0.00000 0.01735 0.00008 + 17 3PX 0.00000 0.01209 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00467 0.00000 0.00000 + 19 3PZ 0.01875 0.00000 0.00000 0.00332 0.00044 + 11 12 13 14 15 + 11 6D+1 0.00047 + 12 6D-1 0.00000 0.00026 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37524 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.04192 + 17 3PX 0.00030 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.01114 + 17 3PX 0.00000 0.00211 + 18 3PY 0.00000 0.00000 0.00071 + 19 3PZ 0.00000 0.00000 0.00000 0.00712 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99895 0.99947 0.99947 0.00000 + 2 2S 0.88600 0.44300 0.44300 0.00000 + 3 3S 0.96827 0.48413 0.48413 0.00000 + 4 4PX 1.17211 0.58605 0.58605 0.00000 + 5 4PY 0.61878 0.61878 0.00000 0.61878 + 6 4PZ 0.86460 0.43230 0.43230 0.00000 + 7 5PX 0.80479 0.40240 0.40240 0.00000 + 8 5PY 0.37197 0.37197 0.00000 0.37197 + 9 5PZ 0.49695 0.24847 0.24847 0.00000 + 10 6D 0 0.00597 0.00298 0.00298 0.00000 + 11 6D+1 0.00077 0.00039 0.00039 0.00000 + 12 6D-1 0.00040 0.00040 0.00000 0.00040 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.67894 0.33947 0.33947 0.00000 + 16 2S 0.05379 0.02689 0.02689 0.00000 + 17 3PX 0.02233 0.01116 0.01116 0.00000 + 18 3PY 0.00885 0.00885 0.00000 0.00885 + 19 3PZ 0.04654 0.02327 0.02327 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.859291 0.330267 + 2 H 0.330267 0.480176 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.983012 0.008140 + 2 H 0.008140 0.000709 + Mulliken charges and spin densities: + 1 2 + 1 O -0.189558 0.991151 + 2 H 0.189558 0.008849 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + Electronic spatial extent (au): = 14.8317 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.8105 Tot= 1.8105 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.3511 YY= -5.1953 ZZ= -4.3346 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0574 YY= 0.0984 ZZ= 0.9590 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0306 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2634 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1613 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.4148 YYYY= -3.1613 ZZZZ= -4.5053 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2627 XXZZ= -1.7749 YYZZ= -1.5451 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.336925730687D+00 E-N=-1.880515457394D+02 KE= 7.536179880550D+01 + Symmetry A1 KE= 6.813372468962D+01 + Symmetry A2 KE= 4.621591781176D-37 + Symmetry B1 KE= 4.733221253568D+00 + Symmetry B2 KE= 2.494852862319D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.624945 29.213162 + 2 O -1.363625 2.775875 + 3 O -0.664585 2.077825 + 4 O -0.629747 2.366611 + 5 O -0.541819 2.494853 + 6 V 0.184338 0.789868 + 7 V 0.783882 2.215136 + 8 V 1.104200 3.459063 + 9 V 1.151123 2.820798 + 10 V 1.166060 3.588628 + 11 V 1.511076 2.018399 + 12 V 1.531372 2.016075 + 13 V 1.641543 3.782153 + 14 V 2.366387 4.264500 + 15 V 2.878634 4.147923 + 16 V 2.878649 4.147500 + 17 V 3.205288 4.439506 + 18 V 3.264086 4.440508 + 19 V 3.971124 5.562593 + Total kinetic energy from orbitals= 7.785665166782D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.847184 3.689331 -1.842147 + 2 Atom -0.117396 -0.031824 0.149220 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.8472 133.661 47.694 44.585 1.0000 0.0000 0.0000 + 1 O(17) Bbb -1.8421 133.296 47.563 44.463 0.0000 0.0000 1.0000 + Bcc 3.6893 -266.957 -95.257 -89.047 0.0000 1.0000 0.0000 + + Baa -0.1174 -62.637 -22.350 -20.893 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0318 -16.980 -6.059 -5.664 0.0000 1.0000 0.0000 + Bcc 0.1492 79.617 28.409 26.557 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1O1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\V + ersion=ES64L-G09RevD.01\HF=-75.3898115\MP2=-75.5429312\MP3=-75.5554596 + \PUHF=-75.3898115\PMP2-0=-75.5429312\MP4SDQ=-75.5569884\CCSD=-75.55754 + 53\CCSD(T)=-75.5593159\RMSD=1.195e-09\PG=C*V [C*(H1O1)]\\@ + + + WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A + WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING + CONFUSION, INEFFICIENCY, AND DEMORALIZATION. + -- PETRONIUS ARBITER, 210 B.C. + Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:01 2019. diff --git a/Ref/Molecules/g09/P2.inp b/Ref/Molecules/g09/P2.inp deleted file mode 100644 index a368518..0000000 --- a/Ref/Molecules/g09/P2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -P -P,1,PP - -PP=1.8953162 diff --git a/Ref/Molecules/g09/P2.out b/Ref/Molecules/g09/P2.out new file mode 100644 index 0000000..964713d --- /dev/null +++ b/Ref/Molecules/g09/P2.out @@ -0,0 +1,1612 @@ + Entering Gaussian System, Link 0=g09 + Input=P2.inp + Output=P2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40006.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40007. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:01 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + P 1 PP + Variables: + PP 1.89532 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 31 31 + AtmWgt= 30.9737634 30.9737634 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 1.1316000 1.1316000 + AtZNuc= 15.0000000 15.0000000 + Leave Link 101 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 15 0 0.000000 0.000000 1.895316 + --------------------------------------------------------------------- + Stoichiometry P2 + Framework group D*H[C*(P.P)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.947658 + 2 15 0 0.000000 0.000000 -0.947658 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 + Leave Link 202 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + Atom P2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 15 alpha electrons 15 beta electrons + nuclear repulsion energy 62.8205847303 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 1.67D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -680.770964461928 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG) + (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112496. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -681.431905902798 + DIIS: error= 4.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -681.431905902798 IErMin= 1 ErrMin= 4.16D-02 + ErrMax= 4.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-02 BMatP= 5.87D-02 + IDIUse=3 WtCom= 5.84D-01 WtEn= 4.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.393 Goal= None Shift= 0.000 + GapD= 0.393 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.58D-03 MaxDP=4.47D-02 OVMax= 6.29D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -681.448575227424 Delta-E= -0.016669324626 Rises=F Damp=T + DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -681.448575227424 IErMin= 2 ErrMin= 2.16D-02 + ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 5.87D-02 + IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 + Coeff-Com: -0.100D+01 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.784D+00 0.178D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.92D-03 MaxDP=1.93D-02 DE=-1.67D-02 OVMax= 1.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -681.465575417768 Delta-E= -0.017000190344 Rises=F Damp=F + DIIS: error= 1.37D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -681.465575417768 IErMin= 3 ErrMin= 1.37D-03 + ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 1.53D-02 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 + Coeff-Com: -0.441D-01 0.661D-01 0.978D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.435D-01 0.652D-01 0.978D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=4.15D-04 MaxDP=4.02D-03 DE=-1.70D-02 OVMax= 5.09D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -681.465683863687 Delta-E= -0.000108445918 Rises=F Damp=F + DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -681.465683863687 IErMin= 4 ErrMin= 4.08D-04 + ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 4.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 + Coeff-Com: 0.546D-01-0.104D+00-0.330D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.544D-01-0.104D+00-0.328D+00 0.138D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.93D-04 MaxDP=2.32D-03 DE=-1.08D-04 OVMax= 1.92D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -681.465696673068 Delta-E= -0.000012809381 Rises=F Damp=F + DIIS: error= 4.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -681.465696673068 IErMin= 5 ErrMin= 4.21D-05 + ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01 + Coeff: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=9.32D-06 MaxDP=5.61D-05 DE=-1.28D-05 OVMax= 7.06D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -681.465696766019 Delta-E= -0.000000092951 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -681.465696766019 IErMin= 6 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01 + Coeff: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=2.08D-05 DE=-9.30D-08 OVMax= 1.23D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -681.465696773403 Delta-E= -0.000000007384 Rises=F Damp=F + DIIS: error= 7.68D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -681.465696773403 IErMin= 7 ErrMin= 7.68D-07 + ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00 + Coeff: 0.115D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.84D-07 MaxDP=3.89D-06 DE=-7.38D-09 OVMax= 2.26D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -681.465696773448 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 6.44D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -681.465696773448 IErMin= 8 ErrMin= 6.44D-08 + ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-14 BMatP= 1.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01 + Coeff-Com: -0.170D+00 0.116D+01 + Coeff: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01 + Coeff: -0.170D+00 0.116D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=4.66D-08 MaxDP=6.13D-07 DE=-4.46D-11 OVMax= 8.35D-08 + + Cycle 9 Pass 1 IDiag 1: + E= -681.465696773447 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.52D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -681.465696773448 IErMin= 9 ErrMin= 4.52D-09 + ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-16 BMatP= 8.71D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03 + Coeff-Com: 0.121D-01-0.138D+00 0.113D+01 + Coeff: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03 + Coeff: 0.121D-01-0.138D+00 0.113D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.15D-09 MaxDP=2.80D-08 DE= 3.41D-13 OVMax= 1.74D-09 + + SCF Done: E(ROHF) = -681.465696773 A.U. after 9 cycles + NFock= 9 Conv=0.21D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.813544649006D+02 PE=-1.749737458945D+03 EE= 3.240967125407D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.88D-04 + Largest core mixing into a valence orbital is 2.68D-04 + Largest valence mixing into a core orbital is 3.88D-04 + Largest core mixing into a valence orbital is 2.68D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 15 NBE= 15 NFC= 10 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.4168975450D-17 + Leave Link 801 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33342215 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 55510 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1507791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33342215 + LASXX= 4769 LTotXX= 4769 LenRXX= 8489 + LTotAB= 3720 MaxLAS= 55510 LenRXY= 0 + NonZer= 13258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1505791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1949229685D-01 E2= -0.2907005363D-01 + alpha-beta T2 = 0.1100534522D+00 E2= -0.1683586525D+00 + beta-beta T2 = 0.1949229685D-01 E2= -0.2907005363D-01 + ANorm= 0.1071931922D+01 + E2 = -0.2264987597D+00 EUMP2 = -0.68169219553318D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.68146569677D+03 E(PMP2)= -0.68169219553D+03 + Leave Link 804 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.23802302D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1178027D-01 conv= 1.00D-05. + RLE energy= -0.2174560351 + E3= -0.14383543D-01 EROMP3= -0.68170657908D+03 + E4(SDQ)= -0.32821725D-02 ROMP4(SDQ)= -0.68170986125D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.21708000 E(Corr)= -681.68277677 + NORM(A)= 0.10654460D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3940250D-01 conv= 1.00D-05. + RLE energy= -0.2222512770 + DE(Corr)= -0.23148307 E(CORR)= -681.69717985 Delta=-1.44D-02 + NORM(A)= 0.10679656D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2525214D-01 conv= 1.00D-05. + RLE energy= -0.2311664731 + DE(Corr)= -0.23478150 E(CORR)= -681.70047827 Delta=-3.30D-03 + NORM(A)= 0.10747892D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2590975D-01 conv= 1.00D-05. + RLE energy= -0.2438887548 + DE(Corr)= -0.23764646 E(CORR)= -681.70334324 Delta=-2.86D-03 + NORM(A)= 0.10886822D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6409075D-02 conv= 1.00D-05. + RLE energy= -0.2433395345 + DE(Corr)= -0.24417896 E(CORR)= -681.70987574 Delta=-6.53D-03 + NORM(A)= 0.10884438D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8743911D-02 conv= 1.00D-05. + RLE energy= -0.2442883540 + DE(Corr)= -0.24377423 E(CORR)= -681.70947100 Delta= 4.05D-04 + NORM(A)= 0.10897713D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2741020D-03 conv= 1.00D-05. + RLE energy= -0.2442910392 + DE(Corr)= -0.24429920 E(CORR)= -681.70999598 Delta=-5.25D-04 + NORM(A)= 0.10897768D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6998321D-04 conv= 1.00D-05. + RLE energy= -0.2442937626 + DE(Corr)= -0.24429365 E(CORR)= -681.70999042 Delta= 5.55D-06 + NORM(A)= 0.10897764D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2075827D-04 conv= 1.00D-05. + RLE energy= -0.2442929206 + DE(Corr)= -0.24429300 E(CORR)= -681.70998978 Delta= 6.46D-07 + NORM(A)= 0.10897758D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6656803D-05 conv= 1.00D-05. + RLE energy= -0.2442934369 + DE(Corr)= -0.24429319 E(CORR)= -681.70998996 Delta=-1.82D-07 + NORM(A)= 0.10897762D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.7210117D-06 conv= 1.00D-05. + RLE energy= -0.2442933107 + DE(Corr)= -0.24429332 E(CORR)= -681.70999010 Delta=-1.35D-07 + NORM(A)= 0.10897762D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8749830D-06 conv= 1.00D-05. + RLE energy= -0.2442933829 + DE(Corr)= -0.24429337 E(CORR)= -681.70999014 Delta=-4.50D-08 + NORM(A)= 0.10897763D+01 + CI/CC converged in 12 iterations to DelEn=-4.50D-08 Conv= 1.00D-07 ErrA1= 1.87D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 14 14 16 16 -0.130581D+00 + ABAB 15 15 17 17 -0.130581D+00 + Largest amplitude= 1.31D-01 + Time for triples= 7.72 seconds. + T4(CCSD)= -0.14692598D-01 + T5(CCSD)= 0.69566859D-03 + CCSD(T)= -0.68172398707D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 12.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082 + Alpha occ. eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858 + Alpha occ. eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899 + Alpha virt. eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699 + Alpha virt. eigenvalues -- 0.49699 0.52671 0.58455 0.60062 0.60062 + Alpha virt. eigenvalues -- 0.64324 0.64324 0.65758 0.65758 0.76517 + Alpha virt. eigenvalues -- 0.76517 0.78999 0.98277 1.02702 1.02702 + Alpha virt. eigenvalues -- 1.42650 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082 + 1 1 P 1S 0.70786 0.70786 -0.19112 -0.19110 -0.00067 + 2 2S -0.00273 -0.00272 0.73096 0.73153 0.00262 + 3 3S 0.00045 0.00053 0.02220 0.02412 -0.00094 + 4 4S -0.00022 -0.00049 -0.00637 -0.01343 -0.00025 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00003 -0.00002 -0.00161 -0.00135 0.70277 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 -0.00005 -0.00061 -0.00163 0.01240 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00001 0.00015 0.00039 0.00381 -0.00123 + 14 8D 0 -0.00003 0.00002 -0.00032 0.00065 -0.00060 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.70786 -0.70786 -0.19112 0.19110 -0.00067 + 20 2S -0.00273 0.00272 0.73096 -0.73153 0.00262 + 21 3S 0.00045 -0.00053 0.02220 -0.02412 -0.00094 + 22 4S -0.00022 0.00049 -0.00637 0.01343 -0.00025 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00003 -0.00002 0.00161 -0.00135 -0.70277 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 -0.00005 0.00061 -0.00163 -0.01240 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00001 0.00015 -0.00039 0.00381 0.00123 + 32 8D 0 -0.00003 -0.00002 -0.00032 -0.00065 -0.00060 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00040 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00147 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00069 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00012 + 5 5PX 0.00000 0.70312 0.00000 0.70318 0.00000 + 6 5PY 0.70312 0.00000 0.70318 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70370 + 8 6PX 0.00000 0.01269 0.00000 0.01277 0.00000 + 9 6PY 0.01269 0.00000 0.01277 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01218 + 11 7PX 0.00000 -0.00144 0.00000 -0.00195 0.00000 + 12 7PY -0.00144 0.00000 -0.00195 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00053 + 15 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 16 8D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00040 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00147 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00069 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00012 + 23 5PX 0.00000 0.70312 0.00000 -0.70318 0.00000 + 24 5PY 0.70312 0.00000 -0.70318 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70370 + 26 6PX 0.00000 0.01269 0.00000 -0.01277 0.00000 + 27 6PY 0.01269 0.00000 -0.01277 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01218 + 29 7PX 0.00000 -0.00144 0.00000 0.00195 0.00000 + 30 7PY -0.00144 0.00000 0.00195 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00053 + 33 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 34 8D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899 + 1 1 P 1S 0.05035 0.05028 0.01305 0.00000 0.00000 + 2 2S -0.19473 -0.19191 -0.06244 0.00000 0.00000 + 3 3S 0.33992 0.36295 0.07763 0.00000 0.00000 + 4 4S 0.25533 0.38604 0.29065 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.15834 + 6 5PY 0.00000 0.00000 0.00000 -0.15834 0.00000 + 7 5PZ 0.07083 -0.06586 -0.18247 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.34405 + 9 6PY 0.00000 0.00000 0.00000 0.34405 0.00000 + 10 6PZ -0.12972 0.14673 0.40616 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.34008 + 12 7PY 0.00000 0.00000 0.00000 0.34008 0.00000 + 13 7PZ -0.03845 0.10992 0.29102 0.00000 0.00000 + 14 8D 0 0.04184 -0.01425 -0.04441 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07464 + 16 8D-1 0.00000 0.00000 0.00000 -0.07464 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.05035 -0.05028 0.01305 0.00000 0.00000 + 20 2S -0.19473 0.19191 -0.06244 0.00000 0.00000 + 21 3S 0.33992 -0.36295 0.07763 0.00000 0.00000 + 22 4S 0.25533 -0.38604 0.29065 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.15834 + 24 5PY 0.00000 0.00000 0.00000 -0.15834 0.00000 + 25 5PZ -0.07083 -0.06586 0.18247 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.34405 + 27 6PY 0.00000 0.00000 0.00000 0.34405 0.00000 + 28 6PZ 0.12972 0.14673 -0.40616 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.34008 + 30 7PY 0.00000 0.00000 0.00000 0.34008 0.00000 + 31 7PZ 0.03845 0.10992 -0.29102 0.00000 0.00000 + 32 8D 0 0.04184 0.01425 -0.04441 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.07464 + 34 8D-1 0.00000 0.00000 0.00000 0.07464 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699 + 1 1 P 1S 0.00000 0.00000 0.02524 0.03537 0.00000 + 2 2S 0.00000 0.00000 -0.14881 0.09904 0.00000 + 3 3S 0.00000 0.00000 0.11057 0.71467 0.00000 + 4 4S 0.00000 0.00000 1.63456 -0.57231 0.00000 + 5 5PX 0.00000 -0.15284 0.00000 0.00000 0.00000 + 6 5PY -0.15284 0.00000 0.00000 0.00000 0.09461 + 7 5PZ 0.00000 0.00000 0.08697 0.06904 0.00000 + 8 6PX 0.00000 0.31974 0.00000 0.00000 0.00000 + 9 6PY 0.31974 0.00000 0.00000 0.00000 -0.42893 + 10 6PZ 0.00000 0.00000 -0.15790 -0.35430 0.00000 + 11 7PX 0.00000 0.64567 0.00000 0.00000 0.00000 + 12 7PY 0.64567 0.00000 0.00000 0.00000 0.49104 + 13 7PZ 0.00000 0.00000 -1.58003 0.54710 0.00000 + 14 8D 0 0.00000 0.00000 -0.06620 0.29639 0.00000 + 15 8D+1 0.00000 0.04830 0.00000 0.00000 0.00000 + 16 8D-1 0.04830 0.00000 0.00000 0.00000 0.50319 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 -0.02524 0.03537 0.00000 + 20 2S 0.00000 0.00000 0.14881 0.09904 0.00000 + 21 3S 0.00000 0.00000 -0.11057 0.71467 0.00000 + 22 4S 0.00000 0.00000 -1.63456 -0.57231 0.00000 + 23 5PX 0.00000 0.15284 0.00000 0.00000 0.00000 + 24 5PY 0.15284 0.00000 0.00000 0.00000 0.09461 + 25 5PZ 0.00000 0.00000 0.08697 -0.06904 0.00000 + 26 6PX 0.00000 -0.31974 0.00000 0.00000 0.00000 + 27 6PY -0.31974 0.00000 0.00000 0.00000 -0.42893 + 28 6PZ 0.00000 0.00000 -0.15790 0.35430 0.00000 + 29 7PX 0.00000 -0.64567 0.00000 0.00000 0.00000 + 30 7PY -0.64567 0.00000 0.00000 0.00000 0.49104 + 31 7PZ 0.00000 0.00000 -1.58003 -0.54710 0.00000 + 32 8D 0 0.00000 0.00000 0.06620 0.29639 0.00000 + 33 8D+1 0.00000 0.04830 0.00000 0.00000 0.00000 + 34 8D-1 0.04830 0.00000 0.00000 0.00000 -0.50319 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.49699 0.52671 0.58455 0.60062 0.60062 + 1 1 P 1S 0.00000 -0.05465 -0.03284 0.00000 0.00000 + 2 2S 0.00000 -0.06980 -0.06974 0.00000 0.00000 + 3 3S 0.00000 -0.96656 -0.64004 0.00000 0.00000 + 4 4S 0.00000 1.00701 0.27585 0.00000 0.00000 + 5 5PX 0.09461 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.13156 0.18118 0.00000 0.00000 + 8 6PX -0.42893 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.55609 -0.66573 0.00000 0.00000 + 11 7PX 0.49104 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.60484 0.77493 0.00000 0.00000 + 14 8D 0 0.00000 0.03641 -0.34249 0.00000 0.00000 + 15 8D+1 0.50319 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.67685 + 18 8D-2 0.00000 0.00000 0.00000 0.67685 0.00000 + 19 2 P 1S 0.00000 -0.05465 0.03284 0.00000 0.00000 + 20 2S 0.00000 -0.06980 0.06974 0.00000 0.00000 + 21 3S 0.00000 -0.96656 0.64004 0.00000 0.00000 + 22 4S 0.00000 1.00701 -0.27585 0.00000 0.00000 + 23 5PX 0.09461 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 -0.13156 0.18118 0.00000 0.00000 + 26 6PX -0.42893 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.55609 -0.66573 0.00000 0.00000 + 29 7PX 0.49104 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 -0.60484 0.77493 0.00000 0.00000 + 32 8D 0 0.00000 0.03641 0.34249 0.00000 0.00000 + 33 8D+1 -0.50319 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.67685 + 36 8D-2 0.00000 0.00000 0.00000 0.67685 0.00000 + 26 27 28 29 30 + (PIU)--V (PIU)--V (PIG)--V (PIG)--V (DLTU)-- + Eigenvalues -- 0.64324 0.64324 0.65758 0.65758 0.76517 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.19836 0.00000 0.23106 0.00000 + 6 5PY -0.19836 0.00000 0.23106 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.80486 0.00000 -0.95605 0.00000 + 9 6PY 0.80486 0.00000 -0.95605 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.52819 0.00000 1.08276 0.00000 + 12 7PY -0.52819 0.00000 1.08276 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.35271 0.00000 -0.02200 0.00000 + 16 8D-1 0.35271 0.00000 -0.02200 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.74182 + 19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 -0.19836 0.00000 -0.23106 0.00000 + 24 5PY -0.19836 0.00000 -0.23106 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.80486 0.00000 0.95605 0.00000 + 27 6PY 0.80486 0.00000 0.95605 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 -0.52819 0.00000 -1.08276 0.00000 + 30 7PY -0.52819 0.00000 -1.08276 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 -0.35271 0.00000 -0.02200 0.00000 + 34 8D-1 -0.35271 0.00000 -0.02200 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 -0.74182 + 31 32 33 34 35 + (DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.76517 0.78999 0.98277 1.02702 1.02702 + 1 1 P 1S 0.00000 -0.07372 0.03415 0.00000 0.00000 + 2 2S 0.00000 -0.28896 0.11829 0.00000 0.00000 + 3 3S 0.00000 -1.63904 0.75756 0.00000 0.00000 + 4 4S 0.00000 4.28812 -0.41882 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.02507 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.02507 + 7 5PZ 0.00000 -0.11862 0.10753 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.04466 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.04466 + 10 6PZ 0.00000 0.43491 -0.66951 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.40522 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.40522 + 13 7PZ 0.00000 -2.31385 0.65206 0.00000 0.00000 + 14 8D 0 0.00000 0.29170 -0.66637 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.94465 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.94465 + 17 8D+2 0.74182 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.07372 0.03415 0.00000 0.00000 + 20 2S 0.00000 0.28896 0.11829 0.00000 0.00000 + 21 3S 0.00000 1.63904 0.75756 0.00000 0.00000 + 22 4S 0.00000 -4.28812 -0.41882 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 -0.02507 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.02507 + 25 5PZ 0.00000 -0.11862 -0.10753 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.04466 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.04466 + 28 6PZ 0.00000 0.43491 0.66951 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.40522 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.40522 + 31 7PZ 0.00000 -2.31385 -0.65206 0.00000 0.00000 + 32 8D 0 0.00000 -0.29170 -0.66637 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.94465 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.94465 + 35 8D+2 -0.74182 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 1.42650 + 1 1 P 1S 0.00441 + 2 2S -0.23103 + 3 3S -0.29761 + 4 4S 2.88938 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.20270 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.97310 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -1.53111 + 14 8D 0 1.28751 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 P 1S -0.00441 + 20 2S 0.23103 + 21 3S 0.29761 + 22 4S -2.88938 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.20270 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ -0.97310 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.53111 + 32 8D 0 -1.28751 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08041 + 2 2S -0.30363 1.14812 + 3 3S 0.02822 -0.10682 0.25438 + 4 4S 0.03934 -0.15643 0.24900 0.29892 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01391 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00235 0.01096 -0.01520 -0.06061 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03658 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00654 -0.02985 0.04062 0.14160 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05624 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00670 -0.02871 0.04952 0.11715 0.00000 + 14 8D 0 0.00074 -0.00239 0.00561 -0.00773 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01178 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00018 -0.00089 0.00019 -0.00392 0.00000 + 20 2S -0.00089 0.00416 -0.00280 0.01139 0.00000 + 21 3S 0.00019 -0.00280 -0.01025 -0.03058 0.00000 + 22 4S -0.00392 0.01139 -0.03058 0.00050 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.02498 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00434 0.01442 -0.03364 0.00962 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00876 -0.02882 0.06580 -0.02827 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05349 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00310 -0.00791 0.03046 -0.03238 0.00000 + 32 8D 0 0.00239 -0.00882 0.01592 0.00329 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01186 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.01391 + 7 5PZ 0.00000 1.03173 + 8 6PX 0.00000 0.00000 0.11870 + 9 6PY -0.03658 0.00000 0.00000 0.11870 + 10 6PZ 0.00000 -0.07568 0.00000 0.00000 0.20363 + 11 7PX 0.00000 0.00000 0.11696 0.00000 0.00000 + 12 7PY -0.05624 0.00000 0.00000 0.11696 0.00000 + 13 7PZ 0.00000 -0.06459 0.00000 0.00000 0.13928 + 14 8D 0 0.00000 0.01121 0.00000 0.00000 -0.02557 + 15 8D+1 0.00000 0.00000 -0.02568 0.00000 0.00000 + 16 8D-1 0.01178 0.00000 0.00000 -0.02568 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00434 0.00000 0.00000 -0.00876 + 20 2S 0.00000 -0.01442 0.00000 0.00000 0.02882 + 21 3S 0.00000 0.03364 0.00000 0.00000 -0.06580 + 22 4S 0.00000 -0.00962 0.00000 0.00000 0.02827 + 23 5PX 0.00000 0.00000 -0.05453 0.00000 0.00000 + 24 5PY 0.02498 0.00000 0.00000 -0.05453 0.00000 + 25 5PZ 0.00000 -0.03266 0.00000 0.00000 0.07350 + 26 6PX 0.00000 0.00000 0.11837 0.00000 0.00000 + 27 6PY -0.05453 0.00000 0.00000 0.11837 0.00000 + 28 6PZ 0.00000 0.07350 0.00000 0.00000 -0.16027 + 29 7PX 0.00000 0.00000 0.11701 0.00000 0.00000 + 30 7PY -0.05349 0.00000 0.00000 0.11701 0.00000 + 31 7PZ 0.00000 0.04879 0.00000 0.00000 -0.10706 + 32 8D 0 0.00000 0.01008 0.00000 0.00000 -0.02137 + 33 8D+1 0.00000 0.00000 0.02568 0.00000 0.00000 + 34 8D-1 -0.01186 0.00000 0.00000 0.02568 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.11566 + 12 7PY 0.00000 0.11566 + 13 7PZ 0.00000 0.00000 0.09827 + 14 8D 0 0.00000 0.00000 -0.01609 0.00393 + 15 8D+1 -0.02538 0.00000 0.00000 0.00000 0.00557 + 16 8D-1 0.00000 -0.02538 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 -0.00310 0.00239 0.00000 + 20 2S 0.00000 0.00000 0.00791 -0.00882 0.00000 + 21 3S 0.00000 0.00000 -0.03046 0.01592 0.00000 + 22 4S 0.00000 0.00000 0.03238 0.00329 0.00000 + 23 5PX -0.05349 0.00000 0.00000 0.00000 0.01186 + 24 5PY 0.00000 -0.05349 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04879 -0.01008 0.00000 + 26 6PX 0.11701 0.00000 0.00000 0.00000 -0.02568 + 27 6PY 0.00000 0.11701 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.10706 0.02137 0.00000 + 29 7PX 0.11565 0.00000 0.00000 0.00000 -0.02538 + 30 7PY 0.00000 0.11565 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.07407 0.01297 0.00000 + 32 8D 0 0.00000 0.00000 -0.01297 0.00352 0.00000 + 33 8D+1 0.02538 0.00000 0.00000 0.00000 -0.00557 + 34 8D-1 0.00000 0.02538 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00557 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 1.08041 + 20 2S 0.00000 0.00000 0.00000 -0.30363 1.14812 + 21 3S 0.00000 0.00000 0.00000 0.02822 -0.10682 + 22 4S 0.00000 0.00000 0.00000 0.03934 -0.15643 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01186 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00235 -0.01096 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02568 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00654 0.02985 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.02538 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00670 0.02871 + 32 8D 0 0.00000 0.00000 0.00000 0.00074 -0.00239 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00557 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.25438 + 22 4S 0.24900 0.29892 + 23 5PX 0.00000 0.00000 1.01391 + 24 5PY 0.00000 0.00000 0.00000 1.01391 + 25 5PZ 0.01520 0.06061 0.00000 0.00000 1.03173 + 26 6PX 0.00000 0.00000 -0.03658 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.03658 0.00000 + 28 6PZ -0.04062 -0.14160 0.00000 0.00000 -0.07568 + 29 7PX 0.00000 0.00000 -0.05624 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.05624 0.00000 + 31 7PZ -0.04952 -0.11715 0.00000 0.00000 -0.06459 + 32 8D 0 0.00561 -0.00773 0.00000 0.00000 -0.01121 + 33 8D+1 0.00000 0.00000 -0.01178 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.01178 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.11870 + 27 6PY 0.00000 0.11870 + 28 6PZ 0.00000 0.00000 0.20363 + 29 7PX 0.11696 0.00000 0.00000 0.11566 + 30 7PY 0.00000 0.11696 0.00000 0.00000 0.11566 + 31 7PZ 0.00000 0.00000 0.13928 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.02557 0.00000 0.00000 + 33 8D+1 0.02568 0.00000 0.00000 0.02538 0.00000 + 34 8D-1 0.00000 0.02568 0.00000 0.00000 0.02538 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.09827 + 32 8D 0 0.01609 0.00393 + 33 8D+1 0.00000 0.00000 0.00557 + 34 8D-1 0.00000 0.00000 0.00000 0.00557 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08041 + 2 2S -0.30363 1.14812 + 3 3S 0.02822 -0.10682 0.25438 + 4 4S 0.03934 -0.15643 0.24900 0.29892 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01391 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00235 0.01096 -0.01520 -0.06061 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03658 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00654 -0.02985 0.04062 0.14160 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05624 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00670 -0.02871 0.04952 0.11715 0.00000 + 14 8D 0 0.00074 -0.00239 0.00561 -0.00773 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01178 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00018 -0.00089 0.00019 -0.00392 0.00000 + 20 2S -0.00089 0.00416 -0.00280 0.01139 0.00000 + 21 3S 0.00019 -0.00280 -0.01025 -0.03058 0.00000 + 22 4S -0.00392 0.01139 -0.03058 0.00050 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.02498 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00434 0.01442 -0.03364 0.00962 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00876 -0.02882 0.06580 -0.02827 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05349 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00310 -0.00791 0.03046 -0.03238 0.00000 + 32 8D 0 0.00239 -0.00882 0.01592 0.00329 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01186 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.01391 + 7 5PZ 0.00000 1.03173 + 8 6PX 0.00000 0.00000 0.11870 + 9 6PY -0.03658 0.00000 0.00000 0.11870 + 10 6PZ 0.00000 -0.07568 0.00000 0.00000 0.20363 + 11 7PX 0.00000 0.00000 0.11696 0.00000 0.00000 + 12 7PY -0.05624 0.00000 0.00000 0.11696 0.00000 + 13 7PZ 0.00000 -0.06459 0.00000 0.00000 0.13928 + 14 8D 0 0.00000 0.01121 0.00000 0.00000 -0.02557 + 15 8D+1 0.00000 0.00000 -0.02568 0.00000 0.00000 + 16 8D-1 0.01178 0.00000 0.00000 -0.02568 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00434 0.00000 0.00000 -0.00876 + 20 2S 0.00000 -0.01442 0.00000 0.00000 0.02882 + 21 3S 0.00000 0.03364 0.00000 0.00000 -0.06580 + 22 4S 0.00000 -0.00962 0.00000 0.00000 0.02827 + 23 5PX 0.00000 0.00000 -0.05453 0.00000 0.00000 + 24 5PY 0.02498 0.00000 0.00000 -0.05453 0.00000 + 25 5PZ 0.00000 -0.03266 0.00000 0.00000 0.07350 + 26 6PX 0.00000 0.00000 0.11837 0.00000 0.00000 + 27 6PY -0.05453 0.00000 0.00000 0.11837 0.00000 + 28 6PZ 0.00000 0.07350 0.00000 0.00000 -0.16027 + 29 7PX 0.00000 0.00000 0.11701 0.00000 0.00000 + 30 7PY -0.05349 0.00000 0.00000 0.11701 0.00000 + 31 7PZ 0.00000 0.04879 0.00000 0.00000 -0.10706 + 32 8D 0 0.00000 0.01008 0.00000 0.00000 -0.02137 + 33 8D+1 0.00000 0.00000 0.02568 0.00000 0.00000 + 34 8D-1 -0.01186 0.00000 0.00000 0.02568 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.11566 + 12 7PY 0.00000 0.11566 + 13 7PZ 0.00000 0.00000 0.09827 + 14 8D 0 0.00000 0.00000 -0.01609 0.00393 + 15 8D+1 -0.02538 0.00000 0.00000 0.00000 0.00557 + 16 8D-1 0.00000 -0.02538 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 -0.00310 0.00239 0.00000 + 20 2S 0.00000 0.00000 0.00791 -0.00882 0.00000 + 21 3S 0.00000 0.00000 -0.03046 0.01592 0.00000 + 22 4S 0.00000 0.00000 0.03238 0.00329 0.00000 + 23 5PX -0.05349 0.00000 0.00000 0.00000 0.01186 + 24 5PY 0.00000 -0.05349 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04879 -0.01008 0.00000 + 26 6PX 0.11701 0.00000 0.00000 0.00000 -0.02568 + 27 6PY 0.00000 0.11701 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.10706 0.02137 0.00000 + 29 7PX 0.11565 0.00000 0.00000 0.00000 -0.02538 + 30 7PY 0.00000 0.11565 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.07407 0.01297 0.00000 + 32 8D 0 0.00000 0.00000 -0.01297 0.00352 0.00000 + 33 8D+1 0.02538 0.00000 0.00000 0.00000 -0.00557 + 34 8D-1 0.00000 0.02538 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00557 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 1.08041 + 20 2S 0.00000 0.00000 0.00000 -0.30363 1.14812 + 21 3S 0.00000 0.00000 0.00000 0.02822 -0.10682 + 22 4S 0.00000 0.00000 0.00000 0.03934 -0.15643 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01186 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00235 -0.01096 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02568 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00654 0.02985 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.02538 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00670 0.02871 + 32 8D 0 0.00000 0.00000 0.00000 0.00074 -0.00239 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00557 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.25438 + 22 4S 0.24900 0.29892 + 23 5PX 0.00000 0.00000 1.01391 + 24 5PY 0.00000 0.00000 0.00000 1.01391 + 25 5PZ 0.01520 0.06061 0.00000 0.00000 1.03173 + 26 6PX 0.00000 0.00000 -0.03658 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.03658 0.00000 + 28 6PZ -0.04062 -0.14160 0.00000 0.00000 -0.07568 + 29 7PX 0.00000 0.00000 -0.05624 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.05624 0.00000 + 31 7PZ -0.04952 -0.11715 0.00000 0.00000 -0.06459 + 32 8D 0 0.00561 -0.00773 0.00000 0.00000 -0.01121 + 33 8D+1 0.00000 0.00000 -0.01178 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.01178 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.11870 + 27 6PY 0.00000 0.11870 + 28 6PZ 0.00000 0.00000 0.20363 + 29 7PX 0.11696 0.00000 0.00000 0.11566 + 30 7PY 0.00000 0.11696 0.00000 0.00000 0.11566 + 31 7PZ 0.00000 0.00000 0.13928 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.02557 0.00000 0.00000 + 33 8D+1 0.02568 0.00000 0.00000 0.02538 0.00000 + 34 8D-1 0.00000 0.02568 0.00000 0.00000 0.02538 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.09827 + 32 8D 0 0.01609 0.00393 + 33 8D+1 0.00000 0.00000 0.00557 + 34 8D-1 0.00000 0.00000 0.00000 0.00557 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16082 + 2 2S -0.16189 2.29625 + 3 3S -0.00216 -0.03787 0.50876 + 4 4S 0.00314 -0.08867 0.42356 0.59784 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02783 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02308 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01002 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 + 20 2S 0.00000 0.00000 -0.00008 0.00144 0.00000 + 21 3S 0.00000 -0.00008 -0.00305 -0.01714 0.00000 + 22 4S -0.00007 0.00144 -0.01714 0.00046 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00104 0.00051 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00045 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00005 -0.00168 0.02869 -0.01397 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00226 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00013 -0.00241 0.03066 -0.03749 0.00000 + 32 8D 0 0.00004 -0.00132 0.00851 0.00110 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00043 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.02783 + 7 5PZ 0.00000 2.06346 + 8 6PX 0.00000 0.00000 0.23739 + 9 6PY -0.02308 0.00000 0.00000 0.23739 + 10 6PZ 0.00000 -0.04775 0.00000 0.00000 0.40726 + 11 7PX 0.00000 0.00000 0.14998 0.00000 0.00000 + 12 7PY -0.01002 0.00000 0.00000 0.14998 0.00000 + 13 7PZ 0.00000 -0.01151 0.00000 0.00000 0.17860 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00005 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00168 + 21 3S 0.00000 -0.00104 0.00000 0.00000 0.02869 + 22 4S 0.00000 0.00051 0.00000 0.00000 -0.01397 + 23 5PX 0.00000 0.00000 -0.00045 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00045 0.00000 + 25 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00446 + 26 6PX 0.00000 0.00000 0.01787 0.00000 0.00000 + 27 6PY -0.00045 0.00000 0.00000 0.01787 0.00000 + 28 6PZ 0.00000 -0.00446 0.00000 0.00000 0.09904 + 29 7PX 0.00000 0.00000 0.04643 0.00000 0.00000 + 30 7PY -0.00226 0.00000 0.00000 0.04643 0.00000 + 31 7PZ 0.00000 -0.00387 0.00000 0.00000 0.05714 + 32 8D 0 0.00000 -0.00128 0.00000 0.00000 0.01368 + 33 8D+1 0.00000 0.00000 0.00964 0.00000 0.00000 + 34 8D-1 -0.00043 0.00000 0.00000 0.00964 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.23132 + 12 7PY 0.00000 0.23132 + 13 7PZ 0.00000 0.00000 0.19653 + 14 8D 0 0.00000 0.00000 0.00000 0.00785 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01114 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00013 0.00004 0.00000 + 20 2S 0.00000 0.00000 -0.00241 -0.00132 0.00000 + 21 3S 0.00000 0.00000 0.03066 0.00851 0.00000 + 22 4S 0.00000 0.00000 -0.03749 0.00110 0.00000 + 23 5PX -0.00226 0.00000 0.00000 0.00000 -0.00043 + 24 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00387 -0.00128 0.00000 + 26 6PX 0.04643 0.00000 0.00000 0.00000 0.00964 + 27 6PY 0.00000 0.04643 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.05714 0.01368 0.00000 + 29 7PX 0.10810 0.00000 0.00000 0.00000 0.01144 + 30 7PY 0.00000 0.10810 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.03610 0.00104 0.00000 + 32 8D 0 0.00000 0.00000 0.00104 0.00145 0.00000 + 33 8D+1 0.01144 0.00000 0.00000 0.00000 0.00385 + 34 8D-1 0.00000 0.01144 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01114 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 2.16082 + 20 2S 0.00000 0.00000 0.00000 -0.16189 2.29625 + 21 3S 0.00000 0.00000 0.00000 -0.00216 -0.03787 + 22 4S 0.00000 0.00000 0.00000 0.00314 -0.08867 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00043 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00964 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.01144 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00385 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.50876 + 22 4S 0.42356 0.59784 + 23 5PX 0.00000 0.00000 2.02783 + 24 5PY 0.00000 0.00000 0.00000 2.02783 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06346 + 26 6PX 0.00000 0.00000 -0.02308 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.02308 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04775 + 29 7PX 0.00000 0.00000 -0.01002 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.01002 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01151 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.23739 + 27 6PY 0.00000 0.23739 + 28 6PZ 0.00000 0.00000 0.40726 + 29 7PX 0.14998 0.00000 0.00000 0.23132 + 30 7PY 0.00000 0.14998 0.00000 0.00000 0.23132 + 31 7PZ 0.00000 0.00000 0.17860 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.19653 + 32 8D 0 0.00000 0.00785 + 33 8D+1 0.00000 0.00000 0.01114 + 34 8D-1 0.00000 0.00000 0.00000 0.01114 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00377 1.00189 1.00189 0.00000 + 3 3S 0.93884 0.46942 0.46942 0.00000 + 4 4S 0.87072 0.43536 0.43536 0.00000 + 5 5PX 1.99159 0.99580 0.99580 0.00000 + 6 5PY 1.99159 0.99580 0.99580 0.00000 + 7 5PZ 1.99405 0.99702 0.99702 0.00000 + 8 6PX 0.43778 0.21889 0.21889 0.00000 + 9 6PY 0.43778 0.21889 0.21889 0.00000 + 10 6PZ 0.71658 0.35829 0.35829 0.00000 + 11 7PX 0.53498 0.26749 0.26749 0.00000 + 12 7PY 0.53498 0.26749 0.26749 0.00000 + 13 7PZ 0.44492 0.22246 0.22246 0.00000 + 14 8D 0 0.03106 0.01553 0.01553 0.00000 + 15 8D+1 0.03565 0.01782 0.01782 0.00000 + 16 8D-1 0.03565 0.01782 0.01782 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 2.00007 1.00003 1.00003 0.00000 + 20 2S 2.00377 1.00189 1.00189 0.00000 + 21 3S 0.93884 0.46942 0.46942 0.00000 + 22 4S 0.87072 0.43536 0.43536 0.00000 + 23 5PX 1.99159 0.99580 0.99580 0.00000 + 24 5PY 1.99159 0.99580 0.99580 0.00000 + 25 5PZ 1.99405 0.99702 0.99702 0.00000 + 26 6PX 0.43778 0.21889 0.21889 0.00000 + 27 6PY 0.43778 0.21889 0.21889 0.00000 + 28 6PZ 0.71658 0.35829 0.35829 0.00000 + 29 7PX 0.53498 0.26749 0.26749 0.00000 + 30 7PY 0.53498 0.26749 0.26749 0.00000 + 31 7PZ 0.44492 0.22246 0.22246 0.00000 + 32 8D 0 0.03106 0.01553 0.01553 0.00000 + 33 8D+1 0.03565 0.01782 0.01782 0.00000 + 34 8D-1 0.03565 0.01782 0.01782 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 P 14.232535 0.767465 + 2 P 0.767465 14.232535 + Atomic-Atomic Spin Densities. + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Electronic spatial extent (au): = 154.4335 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.2020 YY= -26.2020 ZZ= -25.9081 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0979 YY= -0.0979 ZZ= 0.1959 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -39.6028 YYYY= -39.6028 ZZZZ= -186.5458 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.2009 XXZZ= -35.4640 YYZZ= -35.4640 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.282058473027D+01 E-N=-1.749737459052D+03 KE= 6.813544649006D+02 + Symmetry AG KE= 2.807756121486D+02 + Symmetry B1G KE= 4.138313606232D-35 + Symmetry B2G KE= 2.954986303182D+01 + Symmetry B3G KE= 2.954986303182D+01 + Symmetry AU KE= 2.581230648435D-34 + Symmetry B1U KE= 2.776494349100D+02 + Symmetry B2U KE= 3.191484588921D+01 + Symmetry B3U KE= 3.191484588921D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -79.976127 106.213138 + 2 (SGU)--O -79.976121 106.214269 + 3 (SGG)--O -7.518389 15.864371 + 4 (SGU)--O -7.517745 15.868110 + 5 (SGG)--O -5.410822 14.755769 + 6 (PIU)--O -5.409273 14.771619 + 7 (PIU)--O -5.409273 14.771619 + 8 (PIG)--O -5.409011 14.774932 + 9 (PIG)--O -5.409011 14.774932 + 10 (SGU)--O -5.408577 14.797239 + 11 (SGG)--O -0.903193 1.897601 + 12 (SGU)--O -0.604772 1.945099 + 13 (SGG)--O -0.404491 1.656927 + 14 (PIU)--O -0.368990 1.185804 + 15 (PIU)--O -0.368990 1.185804 + 16 (PIG)--V 0.029764 1.207277 + 17 (PIG)--V 0.029764 1.207277 + 18 (SGU)--V 0.220738 1.249638 + 19 (SGG)--V 0.390958 1.222769 + 20 (PIU)--V 0.496992 1.285774 + 21 (PIU)--V 0.496992 1.285774 + 22 (SGG)--V 0.526709 2.207073 + 23 (SGU)--V 0.584553 2.269162 + 24 (DLTG)--V 0.600615 1.230762 + 25 (DLTG)--V 0.600615 1.230762 + 26 (PIU)--V 0.643244 2.324080 + 27 (PIU)--V 0.643244 2.324080 + 28 (PIG)--V 0.657581 2.649913 + 29 (PIG)--V 0.657581 2.649913 + 30 (DLTU)--V 0.765170 1.395276 + 31 (DLTU)--V 0.765170 1.395276 + 32 (SGU)--V 0.789992 2.497393 + 33 (SGG)--V 0.982771 2.171115 + 34 (PIG)--V 1.027016 1.727854 + 35 (PIG)--V 1.027016 1.727854 + 36 (SGU)--V 1.426502 3.522154 + Total kinetic energy from orbitals= 6.813544649006D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P2\LOOS\26-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\Version + =ES64L-G09RevD.01\State=1-SGG\HF=-681.4656968\MP2=-681.6921955\MP3=-68 + 1.7065791\PUHF=-681.4656968\PMP2-0=-681.6921955\MP4SDQ=-681.7098612\CC + SD=-681.7099901\CCSD(T)=-681.7239871\RMSD=2.149e-09\PG=D*H [C*(P1.P1)] + \\@ + + + THE LENGTH OF A MEETING IS PROPORTIONAL TO THE + SQUARE OF THE PARTICIPANTS. + Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:30 2019. diff --git a/Ref/Molecules/g09/PH2.out b/Ref/Molecules/g09/PH2.out new file mode 100644 index 0000000..9a65a5e --- /dev/null +++ b/Ref/Molecules/g09/PH2.out @@ -0,0 +1,1270 @@ + Entering Gaussian System, Link 0=g09 + Input=PH2.inp + Output=PH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40008.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40009. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:30 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + P + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.42692 + A 45.79312 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 31 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.022856 0.000000 0.994923 + 3 1 0 -1.022856 0.000000 0.994923 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 P 0.000000 + 2 H 1.426922 0.000000 + 3 H 1.426922 2.045712 0.000000 + Stoichiometry H2P(2) + Framework group C2V[C2(P),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.117050 + 2 1 0 0.000000 1.022856 -0.877873 + 3 1 0 0.000000 -1.022856 -0.877873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 + Leave Link 202 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.221191969699 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.221191969699 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.221191969699 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.221191969699 + 0.3730000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 11.3842458882 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 4.46D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -341.528236292299 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -341.854033551783 + DIIS: error= 3.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -341.854033551783 IErMin= 1 ErrMin= 3.18D-02 + ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02 + IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.281 Goal= None Shift= 0.000 + GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.73D-03 MaxDP=4.05D-02 OVMax= 2.77D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -341.860371164160 Delta-E= -0.006337612377 Rises=F Damp=T + DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -341.860371164160 IErMin= 2 ErrMin= 1.62D-02 + ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-03 BMatP= 2.93D-02 + IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 + Coeff-Com: -0.105D+01 0.205D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.880D+00 0.188D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=2.13D-03 MaxDP=2.28D-02 DE=-6.34D-03 OVMax= 1.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -341.867415434549 Delta-E= -0.007044270389 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -341.867415434549 IErMin= 3 ErrMin= 1.95D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 7.84D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 + Coeff-Com: -0.212D+00 0.391D+00 0.821D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.208D+00 0.383D+00 0.824D+00 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=2.44D-04 MaxDP=2.33D-03 DE=-7.04D-03 OVMax= 1.75D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -341.867476962943 Delta-E= -0.000061528394 Rises=F Damp=F + DIIS: error= 5.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -341.867476962943 IErMin= 4 ErrMin= 5.40D-04 + ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 4.20D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 + Coeff-Com: 0.349D-01-0.665D-01-0.368D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.347D-01-0.661D-01-0.366D+00 0.140D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.19D-04 MaxDP=1.07D-03 DE=-6.15D-05 OVMax= 1.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -341.867485042651 Delta-E= -0.000008079708 Rises=F Damp=F + DIIS: error= 5.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -341.867485042651 IErMin= 5 ErrMin= 5.16D-05 + ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01 + Coeff: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.43D-05 MaxDP=9.34D-05 DE=-8.08D-06 OVMax= 2.34D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -341.867485173636 Delta-E= -0.000000130985 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -341.867485173636 IErMin= 6 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01 + Coeff: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=2.82D-05 DE=-1.31D-07 OVMax= 5.88D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -341.867485181249 Delta-E= -0.000000007613 Rises=F Damp=F + DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -341.867485181249 IErMin= 7 ErrMin= 2.27D-06 + ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-11 BMatP= 2.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00 + Coeff: 0.122D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=8.45D-07 MaxDP=5.46D-06 DE=-7.61D-09 OVMax= 1.20D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -341.867485181548 Delta-E= -0.000000000299 Rises=F Damp=F + DIIS: error= 2.80D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -341.867485181548 IErMin= 8 ErrMin= 2.80D-07 + ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 9.27D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01 + Coeff-Com: 0.380D-01 0.101D+01 + Coeff: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01 + Coeff: 0.380D-01 0.101D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=1.79D-06 DE=-2.99D-10 OVMax= 1.62D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -341.867485181557 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -341.867485181557 IErMin= 9 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01 + Coeff-Com: -0.545D-01-0.142D+00 0.118D+01 + Coeff: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01 + Coeff: -0.545D-01-0.142D+00 0.118D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=3.97D-08 MaxDP=3.86D-07 DE=-8.64D-12 OVMax= 3.68D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -341.867485181558 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.18D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -341.867485181558 IErMin=10 ErrMin= 1.18D-08 + ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 1.54D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02 + Coeff-Com: 0.164D-01 0.284D-01-0.399D+00 0.136D+01 + Coeff: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02 + Coeff: 0.164D-01 0.284D-01-0.399D+00 0.136D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=8.31D-09 MaxDP=7.36D-08 DE=-7.39D-13 OVMax= 8.34D-08 + + SCF Done: E(ROHF) = -341.867485182 A.U. after 10 cycles + NFock= 10 Conv=0.83D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.418022874700D+02 PE=-8.371701757003D+02 EE= 1.421161571606D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.44D-04 + Largest core mixing into a valence orbital is 1.56D-04 + Largest valence mixing into a core orbital is 3.69D-04 + Largest core mixing into a valence orbital is 1.64D-04 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20 + Singles contribution to E2= -0.2645291902D-02 + Leave Link 801 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363294 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33363294 + LASXX= 4256 LTotXX= 4256 LenRXX= 7792 + LTotAB= 3536 MaxLAS= 23805 LenRXY= 0 + NonZer= 12048 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1473389 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6671800145D-02 E2= -0.1368907036D-01 + alpha-beta T2 = 0.4111347322D-01 E2= -0.9059610921D-01 + beta-beta T2 = 0.2625862864D-02 E2= -0.5576374146D-02 + ANorm= 0.1025966023D+01 + E2 = -0.1125068456D+00 EUMP2 = -0.34197999202718D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.34186748518D+03 E(PMP2)= -0.34197999203D+03 + Leave Link 804 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.24012354D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3851343D-02 conv= 1.00D-05. + RLE energy= -0.1101131151 + E3= -0.21576643D-01 EROMP3= -0.34200156867D+03 + E4(SDQ)= -0.35143220D-02 ROMP4(SDQ)= -0.34200508299D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11005888 E(Corr)= -341.97754406 + NORM(A)= 0.10247347D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.9780910D-01 conv= 1.00D-05. + RLE energy= -0.1142516259 + DE(Corr)= -0.13121289 E(CORR)= -341.99869807 Delta=-2.12D-02 + NORM(A)= 0.10266957D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6982839D-01 conv= 1.00D-05. + RLE energy= -0.1207728907 + DE(Corr)= -0.13216256 E(CORR)= -341.99964774 Delta=-9.50D-04 + NORM(A)= 0.10302130D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2397071D-01 conv= 1.00D-05. + RLE energy= -0.1368185510 + DE(Corr)= -0.13383755 E(CORR)= -342.00132273 Delta=-1.67D-03 + NORM(A)= 0.10404577D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0565329D-02 conv= 1.00D-05. + RLE energy= -0.1406683599 + DE(Corr)= -0.13783887 E(CORR)= -342.00532405 Delta=-4.00D-03 + NORM(A)= 0.10432792D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7724132D-02 conv= 1.00D-05. + RLE energy= -0.1381390668 + DE(Corr)= -0.13877032 E(CORR)= -342.00625550 Delta=-9.31D-04 + NORM(A)= 0.10414529D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7982375D-04 conv= 1.00D-05. + RLE energy= -0.1381874764 + DE(Corr)= -0.13816298 E(CORR)= -342.00564816 Delta= 6.07D-04 + NORM(A)= 0.10414963D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.8045865D-04 conv= 1.00D-05. + RLE energy= -0.1381736558 + DE(Corr)= -0.13817661 E(CORR)= -342.00566179 Delta=-1.36D-05 + NORM(A)= 0.10414846D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7390384D-05 conv= 1.00D-05. + RLE energy= -0.1381722522 + DE(Corr)= -0.13817277 E(CORR)= -342.00565795 Delta= 3.84D-06 + NORM(A)= 0.10414829D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5845009D-05 conv= 1.00D-05. + RLE energy= -0.1381723178 + DE(Corr)= -0.13817229 E(CORR)= -342.00565747 Delta= 4.83D-07 + NORM(A)= 0.10414829D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7467778D-06 conv= 1.00D-05. + RLE energy= -0.1381723836 + DE(Corr)= -0.13817234 E(CORR)= -342.00565753 Delta=-5.84D-08 + NORM(A)= 0.10414830D+01 + CI/CC converged in 11 iterations to DelEn=-5.84D-08 Conv= 1.00D-07 ErrA1= 4.75D-06 Conv= 1.00D-05 + Largest amplitude= 6.49D-02 + Time for triples= 2.98 seconds. + T4(CCSD)= -0.29095476D-02 + T5(CCSD)= 0.14274902D-04 + CCSD(T)= -0.34200855280D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303 + Alpha occ. eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 + Alpha virt. eigenvalues -- 0.16422 0.17334 0.45202 0.47215 0.57838 + Alpha virt. eigenvalues -- 0.58145 0.62377 0.63043 0.63118 0.71631 + Alpha virt. eigenvalues -- 0.76207 0.98676 1.15604 1.59796 1.62759 + Alpha virt. eigenvalues -- 1.72270 1.81373 2.25940 2.28670 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303 + 1 1 P 1S 1.00107 -0.27022 0.00000 -0.00201 0.00000 + 2 2S -0.00386 1.03427 0.00000 0.00743 0.00000 + 3 3S 0.00072 0.03374 0.00000 -0.00191 0.00000 + 4 4S -0.00051 -0.01558 0.00000 0.00188 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99433 + 6 5PY 0.00000 0.00000 0.99435 0.00000 0.00000 + 7 5PZ -0.00006 -0.00651 0.00000 0.99465 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01810 + 9 6PY 0.00000 0.00000 0.01808 0.00000 0.00000 + 10 6PZ -0.00004 -0.00230 0.00000 0.01697 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00191 + 12 7PY 0.00000 0.00000 -0.00247 0.00000 0.00000 + 13 7PZ 0.00009 0.00319 0.00000 -0.00244 0.00000 + 14 8D 0 0.00000 0.00005 0.00000 -0.00044 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035 + 16 8D-1 0.00000 0.00000 -0.00077 0.00000 0.00000 + 17 8D+2 -0.00002 -0.00018 0.00000 0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00005 -0.00069 -0.00008 -0.00025 0.00000 + 20 2S 0.00011 0.00340 0.00062 -0.00080 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 22 3PY 0.00004 0.00051 -0.00007 0.00006 0.00000 + 23 3PZ -0.00004 -0.00053 0.00002 -0.00026 0.00000 + 24 3 H 1S -0.00005 -0.00069 0.00008 -0.00025 0.00000 + 25 2S 0.00011 0.00340 -0.00062 -0.00080 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 27 3PY -0.00004 -0.00051 -0.00007 -0.00006 0.00000 + 28 3PZ -0.00004 -0.00053 -0.00002 -0.00026 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (B2)--V + Eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 0.16422 + 1 1 P 1S 0.06292 0.00000 0.03235 0.00000 0.00000 + 2 2S -0.24090 0.00000 -0.13277 0.00000 0.00000 + 3 3S 0.43234 0.00000 0.22621 0.00000 0.00000 + 4 4S 0.35968 0.00000 0.42805 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.23632 0.00000 + 6 5PY 0.00000 -0.17175 0.00000 0.00000 -0.13372 + 7 5PZ 0.05021 0.00000 -0.18872 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.54003 0.00000 + 9 6PY 0.00000 0.36638 0.00000 0.00000 0.25415 + 10 6PZ -0.09041 0.00000 0.41293 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.58489 0.00000 + 12 7PY 0.00000 0.20840 0.00000 0.00000 1.26293 + 13 7PZ -0.02967 0.00000 0.34881 0.00000 0.00000 + 14 8D 0 0.01036 0.00000 -0.03036 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.02139 0.00000 + 16 8D-1 0.00000 -0.09808 0.00000 0.00000 0.10021 + 17 8D+2 -0.01704 0.00000 0.03532 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.20777 0.31241 -0.19569 0.00000 -0.17501 + 20 2S 0.04721 0.17755 -0.12521 0.00000 -1.06122 + 21 3PX 0.00000 0.00000 0.00000 0.01300 0.00000 + 22 3PY -0.01713 -0.00854 0.01080 0.00000 0.00960 + 23 3PZ 0.01555 0.01626 -0.00119 0.00000 0.00044 + 24 3 H 1S 0.20777 -0.31241 -0.19569 0.00000 0.17501 + 25 2S 0.04721 -0.17755 -0.12521 0.00000 1.06122 + 26 3PX 0.00000 0.00000 0.00000 0.01300 0.00000 + 27 3PY 0.01713 -0.00854 -0.01080 0.00000 0.00960 + 28 3PZ 0.01555 -0.01626 -0.00119 0.00000 -0.00044 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V + Eigenvalues -- 0.17334 0.45202 0.47215 0.57838 0.58145 + 1 1 P 1S 0.02808 0.00000 0.01324 -0.07023 0.00000 + 2 2S -0.16540 0.00000 0.09819 -0.15566 0.00000 + 3 3S 0.12047 0.00000 0.38173 -1.35971 0.00000 + 4 4S 1.64080 0.00000 -0.47134 1.73178 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.30167 + 6 5PY 0.00000 0.12685 0.00000 0.00000 0.00000 + 7 5PZ 0.09828 0.00000 0.06028 0.21681 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.26265 + 9 6PY 0.00000 -0.55752 0.00000 0.00000 0.00000 + 10 6PZ -0.19208 0.00000 -0.34680 -0.87515 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.18563 + 12 7PY 0.00000 0.24122 0.00000 0.00000 0.00000 + 13 7PZ -1.20355 0.00000 0.65831 0.57023 0.00000 + 14 8D 0 -0.00162 0.00000 0.18826 0.01684 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.09046 + 16 8D-1 0.00000 0.39080 0.00000 0.00000 0.00000 + 17 8D+2 0.03956 0.00000 -0.50096 0.19903 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.06695 -0.45648 0.51440 0.00042 0.00000 + 20 2S -1.35583 0.97568 -0.29052 -0.28536 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.03165 + 22 3PY 0.00508 -0.00422 0.01910 -0.02359 0.00000 + 23 3PZ -0.00584 0.01151 0.00981 -0.01629 0.00000 + 24 3 H 1S -0.06695 0.45648 0.51440 0.00042 0.00000 + 25 2S -1.35583 -0.97568 -0.29052 -0.28536 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.03165 + 27 3PY -0.00508 -0.00422 -0.01910 0.02359 0.00000 + 28 3PZ -0.00584 -0.01151 0.00981 -0.01629 0.00000 + 16 17 18 19 20 + (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.62377 0.63043 0.63118 0.71631 0.76207 + 1 1 P 1S 0.01268 0.00000 0.00000 0.00000 -0.07925 + 2 2S 0.03449 0.00000 0.00000 0.00000 -0.26220 + 3 3S 0.25702 0.00000 0.00000 0.00000 -1.67974 + 4 4S -0.38527 0.00000 0.00000 0.00000 3.34434 + 5 5PX 0.00000 0.00000 -0.04214 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.27794 0.00000 + 7 5PZ -0.02026 0.00000 0.00000 0.00000 -0.21016 + 8 6PX 0.00000 0.00000 0.15825 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -1.15648 0.00000 + 10 6PZ 0.05942 0.00000 0.00000 0.00000 0.89268 + 11 7PX 0.00000 0.00000 -0.08161 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.76420 0.00000 + 13 7PZ 0.08976 0.00000 0.00000 0.00000 -1.70840 + 14 8D 0 0.84529 0.00000 0.00000 0.00000 0.16023 + 15 8D+1 0.00000 0.00000 0.95080 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.51489 0.00000 + 17 8D+2 0.32629 0.00000 0.00000 0.00000 -0.21402 + 18 8D-2 0.00000 0.94899 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00047 0.00000 0.00000 0.26296 0.32137 + 20 2S 0.10145 0.00000 0.00000 -1.22789 -1.51911 + 21 3PX 0.00000 0.09476 -0.08387 0.00000 0.00000 + 22 3PY -0.08228 0.00000 0.00000 0.05627 0.09879 + 23 3PZ -0.08513 0.00000 0.00000 -0.08979 -0.07645 + 24 3 H 1S 0.00047 0.00000 0.00000 -0.26296 0.32137 + 25 2S 0.10145 0.00000 0.00000 1.22789 -1.51911 + 26 3PX 0.00000 -0.09476 -0.08387 0.00000 0.00000 + 27 3PY 0.08228 0.00000 0.00000 0.05627 -0.09879 + 28 3PZ -0.08513 0.00000 0.00000 0.08979 -0.07645 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V + Eigenvalues -- 0.98676 1.15604 1.59796 1.62759 1.72270 + 1 1 P 1S -0.01871 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.18741 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.62470 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.36082 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.03576 + 6 5PY 0.00000 0.05955 0.01388 0.00000 0.00000 + 7 5PZ 0.04226 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.08734 + 9 6PY 0.00000 -0.17419 0.02841 0.00000 0.00000 + 10 6PZ -0.06224 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.24306 + 12 7PY 0.00000 -0.16350 -0.24432 0.00000 0.00000 + 13 7PZ -0.69582 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.33240 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.45177 + 16 8D-1 0.00000 1.01257 0.07853 0.00000 0.00000 + 17 8D+2 -0.85909 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.46318 0.00000 + 19 2 H 1S -0.80732 0.88396 0.17348 0.00000 0.00000 + 20 2S -0.12895 -0.41745 -0.09646 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.74231 0.76951 + 22 3PY -0.06861 -0.02303 0.60013 0.00000 0.00000 + 23 3PZ -0.01506 -0.14079 0.40844 0.00000 0.00000 + 24 3 H 1S -0.80732 -0.88396 -0.17348 0.00000 0.00000 + 25 2S -0.12895 0.41745 0.09646 0.00000 0.00000 + 26 3PX 0.00000 0.00000 0.00000 -0.74231 0.76951 + 27 3PY 0.06861 -0.02303 0.60013 0.00000 0.00000 + 28 3PZ -0.01506 0.14079 -0.40844 0.00000 0.00000 + 26 27 28 + (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.81373 2.25940 2.28670 + 1 1 P 1S -0.01248 0.02999 0.00000 + 2 2S -0.03188 -0.13540 0.00000 + 3 3S -0.26621 0.30766 0.00000 + 4 4S 0.27521 1.19157 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.18064 + 7 5PZ -0.00408 0.16070 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.90400 + 10 6PZ 0.11867 -0.80060 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.52166 + 13 7PZ -0.36474 -0.50085 0.00000 + 14 8D 0 0.55774 0.39887 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 1.10463 + 17 8D+2 0.29272 -0.42757 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.09884 -0.44603 0.56734 + 20 2S -0.03115 -0.58124 0.56284 + 21 3PX 0.00000 0.00000 0.00000 + 22 3PY 0.39439 0.84542 -0.65068 + 23 3PZ 0.68654 -0.52303 0.83720 + 24 3 H 1S -0.09884 -0.44603 -0.56734 + 25 2S -0.03115 -0.58124 -0.56284 + 26 3PX 0.00000 0.00000 0.00000 + 27 3PY -0.39439 -0.84542 -0.65068 + 28 3PZ 0.68654 -0.52303 -0.83720 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08016 + 2 2S -0.30281 1.14544 + 3 3S 0.02613 -0.09930 0.23923 + 4 4S 0.04017 -0.15957 0.25180 0.31284 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.04454 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.10962 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14012 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000 + 14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00471 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317 + 22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000 + 23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317 + 27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000 + 28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 6 7 8 9 10 + 6 5PY 1.01824 + 7 5PZ 0.00000 1.02751 + 8 6PX 0.00000 0.00000 0.29196 + 9 6PY -0.04495 0.00000 0.00000 0.13456 + 10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898 + 11 7PX 0.00000 0.00000 0.31583 0.00000 0.00000 + 12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000 + 13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666 + 14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348 + 15 8D+1 0.00000 0.00000 -0.01156 0.00000 0.00000 + 16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000 + 17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959 + 20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599 + 21 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 + 22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601 + 23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190 + 24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959 + 25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599 + 26 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 + 27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601 + 28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190 + 11 12 13 14 15 + 11 7PX 0.34210 + 12 7PY 0.00000 0.04344 + 13 7PZ 0.00000 0.00000 0.12256 + 14 8D 0 0.00000 0.00000 -0.01090 0.00103 + 15 8D+1 -0.01251 0.00000 0.00000 0.00000 0.00046 + 16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000 + 20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000 + 21 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028 + 22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000 + 23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000 + 24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000 + 25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000 + 26 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028 + 27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000 + 28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00962 + 17 8D+2 0.00000 0.00154 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03064 -0.01045 0.00000 0.17906 + 20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368 + 23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377 + 24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116 + 25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064 + 28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201 + 21 22 23 24 25 + 21 3PX 0.00017 + 22 3PY 0.00000 0.00048 + 23 3PZ 0.00000 -0.00042 0.00051 + 24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906 + 25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944 + 26 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368 + 28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377 + 26 27 28 + 26 3PX 0.00017 + 27 3PY 0.00000 0.00048 + 28 3PZ 0.00000 0.00042 0.00051 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08016 + 2 2S -0.30281 1.14544 + 3 3S 0.02613 -0.09930 0.23923 + 4 4S 0.04017 -0.15957 0.25180 0.31284 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98870 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01800 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00190 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000 + 14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000 + 23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000 + 28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 6 7 8 9 10 + 6 5PY 1.01824 + 7 5PZ 0.00000 1.02751 + 8 6PX 0.00000 0.00000 0.00033 + 9 6PY -0.04495 0.00000 0.00000 0.13456 + 10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898 + 11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000 + 13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666 + 14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348 + 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000 + 17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959 + 20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601 + 23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190 + 24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959 + 25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601 + 28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.04344 + 13 7PZ 0.00000 0.00000 0.12256 + 14 8D 0 0.00000 0.00000 -0.01090 0.00103 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000 + 20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000 + 23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000 + 24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000 + 25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000 + 28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00962 + 17 8D+2 0.00000 0.00154 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03064 -0.01045 0.00000 0.17906 + 20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368 + 23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377 + 24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116 + 25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064 + 28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00048 + 23 3PZ 0.00000 -0.00042 0.00051 + 24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906 + 25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368 + 28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00048 + 28 3PZ 0.00000 0.00042 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16032 + 2 2S -0.16145 2.29088 + 3 3S -0.00200 -0.03520 0.47846 + 4 4S 0.00321 -0.09045 0.42832 0.62568 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03324 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02891 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01266 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000 + 20 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000 + 23 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000 + 24 3 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000 + 25 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 27 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000 + 28 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000 + 6 7 8 9 10 + 6 5PY 2.03648 + 7 5PZ 0.00000 2.05501 + 8 6PX 0.00000 0.00000 0.29229 + 9 6PY -0.02836 0.00000 0.00000 0.26912 + 10 6PZ 0.00000 -0.04137 0.00000 0.00000 0.35795 + 11 7PX 0.00000 0.00000 0.20247 0.00000 0.00000 + 12 7PY -0.00682 0.00000 0.00000 0.09785 0.00000 + 13 7PZ 0.00000 -0.01243 0.00000 0.00000 0.18807 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875 + 20 2S -0.00160 -0.00131 0.00000 0.02909 0.02435 + 21 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 + 22 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305 + 23 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042 + 24 3 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875 + 25 2S -0.00160 -0.00131 0.00000 0.02909 0.02435 + 26 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 + 27 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305 + 28 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042 + 11 12 13 14 15 + 11 7PX 0.34211 + 12 7PY 0.00000 0.08688 + 13 7PZ 0.00000 0.00000 0.24512 + 14 8D 0 0.00000 0.00000 0.00000 0.00206 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00046 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000 + 20 2S 0.00000 0.03226 0.03821 0.00031 0.00000 + 21 3PX 0.00146 0.00000 0.00000 0.00000 0.00006 + 22 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000 + 23 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000 + 25 2S 0.00000 0.03226 0.03821 0.00031 0.00000 + 26 3PX 0.00146 0.00000 0.00000 0.00000 0.00006 + 27 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000 + 28 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01924 + 17 8D+2 0.00000 0.00308 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.02187 0.00383 0.00000 0.35812 + 20 2S 0.00470 0.00073 0.00000 0.12297 0.09889 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00031 -0.00002 0.00000 0.00000 0.00000 + 23 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000 + 24 3 H 1S 0.02187 0.00383 0.00000 -0.00081 -0.00673 + 25 2S 0.00470 0.00073 0.00000 -0.00673 -0.01094 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00031 -0.00002 0.00000 0.00019 0.00015 + 28 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00017 + 22 3PY 0.00000 0.00097 + 23 3PZ 0.00000 0.00000 0.00102 + 24 3 H 1S 0.00000 0.00019 0.00000 0.35812 + 25 2S 0.00000 0.00015 0.00000 0.12297 0.09889 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00017 + 27 3PY 0.00000 0.00097 + 28 3PZ 0.00000 0.00000 0.00102 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00366 1.00183 1.00183 0.00000 + 3 3S 0.90789 0.45394 0.45394 0.00000 + 4 4S 0.86412 0.43206 0.43206 0.00000 + 5 5PX 1.99162 0.99741 0.99421 0.00321 + 6 5PY 1.99235 0.99618 0.99618 0.00000 + 7 5PZ 1.99367 0.99683 0.99683 0.00000 + 8 6PX 0.46775 0.46177 0.00598 0.45578 + 9 6PY 0.51961 0.25980 0.25980 0.00000 + 10 6PZ 0.65779 0.32890 0.32890 0.00000 + 11 7PX 0.53483 0.53502 -0.00019 0.53521 + 12 7PY 0.33820 0.16910 0.16910 0.00000 + 13 7PZ 0.60413 0.30206 0.30206 0.00000 + 14 8D 0 0.00610 0.00305 0.00305 0.00000 + 15 8D+1 0.00058 0.00058 0.00000 0.00058 + 16 8D-1 0.07409 0.03704 0.03704 0.00000 + 17 8D+2 0.01240 0.00620 0.00620 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.71622 0.35811 0.35811 0.00000 + 20 2S 0.27908 0.13954 0.13954 0.00000 + 21 3PX 0.00261 0.00261 0.00000 0.00261 + 22 3PY 0.00855 0.00427 0.00427 0.00000 + 23 3PZ 0.00911 0.00455 0.00455 0.00000 + 24 3 H 1S 0.71622 0.35811 0.35811 0.00000 + 25 2S 0.27908 0.13954 0.13954 0.00000 + 26 3PX 0.00261 0.00261 0.00000 0.00261 + 27 3PY 0.00855 0.00427 0.00427 0.00000 + 28 3PZ 0.00911 0.00455 0.00455 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 P 14.298911 0.334972 0.334972 + 2 H 0.334972 0.705097 -0.024496 + 3 H 0.334972 -0.024496 0.705097 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 P 0.989900 0.002440 0.002440 + 2 H 0.002440 0.000169 0.000001 + 3 H 0.002440 0.000001 0.000169 + Mulliken charges and spin densities: + 1 2 + 1 P 0.031146 0.994780 + 2 H -0.015573 0.002610 + 3 H -0.015573 0.002610 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 1.000000 + Electronic spatial extent (au): = 46.9777 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7204 Tot= 0.7204 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9587 YY= -14.1168 ZZ= -15.6701 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0435 YY= 0.7984 ZZ= -0.7549 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2591 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3934 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0592 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.3415 YYYY= -30.4806 ZZZZ= -33.1434 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.8341 XXZZ= -9.2695 YYZZ= -9.8853 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.138424588818D+01 E-N=-8.371701758399D+02 KE= 3.418022874700D+02 + Symmetry A1 KE= 2.793798623968D+02 + Symmetry A2 KE= 1.136743577344D-34 + Symmetry B1 KE= 3.085913571752D+01 + Symmetry B2 KE= 3.156328935577D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.961959 106.214427 + 2 (A1)--O -7.503524 15.862815 + 3 (B2)--O -5.407525 14.771827 + 4 (A1)--O -5.394172 14.780631 + 5 (B1)--O -5.393031 14.771285 + 6 (A1)--O -0.851488 1.500112 + 7 (B2)--O -0.523244 1.009818 + 8 (A1)--O -0.432575 1.331946 + 9 (B1)--O -0.364518 1.316565 + 10 (B2)--V 0.164223 0.787964 + 11 (A1)--V 0.173342 0.842627 + 12 (B2)--V 0.452023 1.065752 + 13 (A1)--V 0.472149 1.071268 + 14 (A1)--V 0.578380 2.214506 + 15 (B1)--V 0.581449 2.309581 + 16 (A1)--V 0.623766 1.274326 + 17 (A2)--V 0.630428 1.277160 + 18 (B1)--V 0.631176 1.306437 + 19 (B2)--V 0.716314 2.345632 + 20 (A1)--V 0.762072 2.514832 + 21 (A1)--V 0.986762 1.760429 + 22 (B2)--V 1.156040 2.012938 + 23 (B2)--V 1.597964 1.990677 + 24 (A2)--V 1.627589 2.030853 + 25 (B1)--V 1.722704 2.139207 + 26 (A1)--V 1.813731 2.250927 + 27 (A1)--V 2.259396 3.436326 + 28 (B2)--V 2.286702 3.312300 + Total kinetic energy from orbitals= 3.431188528131D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.523917 -1.261984 -1.261933 + 2 Atom 0.005477 -0.001119 -0.004358 + 3 Atom 0.005477 -0.001119 -0.004358 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.027105 + 3 Atom 0.000000 0.000000 0.027105 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2620 -272.820 -97.349 -91.003 0.0000 1.0000 0.0000 + 1 P(31) Bbb -1.2619 -272.810 -97.345 -90.999 0.0000 0.0000 1.0000 + Bcc 2.5239 545.630 194.694 182.003 1.0000 0.0000 0.0000 + + Baa -0.0299 -15.949 -5.691 -5.320 0.0000 0.6857 0.7279 + 2 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000 + Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 -0.6857 + + Baa -0.0299 -15.949 -5.691 -5.320 0.0000 -0.6857 0.7279 + 3 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000 + Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 0.6857 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2P1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.4269 + 2167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64 + L-G09RevD.01\State=2-B1\HF=-341.8674852\MP2=-341.979992\MP3=-342.00156 + 87\PUHF=-341.8674852\PMP2-0=-341.979992\MP4SDQ=-342.005083\CCSD=-342.0 + 056575\CCSD(T)=-342.0085528\RMSD=8.314e-09\PG=C02V [C2(P1),SGV(H2)]\\@ + + + It is also a good rule not to put too much confidence in + experimental results until they have been confirmed by + Theory. + -- Sir Arthur Eddington + Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:44 2019. diff --git a/Ref/Molecules/g09/PH3.out b/Ref/Molecules/g09/PH3.out new file mode 100644 index 0000000..999de46 --- /dev/null +++ b/Ref/Molecules/g09/PH3.out @@ -0,0 +1,1468 @@ + Entering Gaussian System, Link 0=g09 + Input=PH3.inp + Output=PH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40010.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40011. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.42206 + BETA 122.94861 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 31 1 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.193330 0.000000 -0.773437 + 3 1 0 -0.596665 -1.033455 -0.773437 + 4 1 0 -0.596665 1.033455 -0.773437 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 P 0.000000 + 2 H 1.422056 0.000000 + 3 H 1.422056 2.066909 0.000000 + 4 H 1.422056 2.066909 2.066909 0.000000 + Stoichiometry H3P + Framework group C3V[C3(P),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.128906 + 2 1 0 0.000000 1.193330 -0.644531 + 3 1 0 1.033455 -0.596665 -0.644531 + 4 1 0 -1.033455 -0.596665 -0.644531 + --------------------------------------------------------------------- + Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 + Leave Link 202 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 65 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.243597362076 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.243597362076 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.243597362076 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.243597362076 + 0.3730000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.255067787720 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.255067787720 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.255067787720 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of A' symmetry. + There are 11 symmetry adapted cartesian basis functions of A" symmetry. + There are 22 symmetry adapted basis functions of A' symmetry. + There are 11 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 92 primitive gaussians, 34 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 17.5135284332 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 33 RedAO= T EigKep= 2.27D-02 NBF= 22 11 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 + Leave Link 302 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -342.192215088050 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) + (E) (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1035287. + IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450 + LenX= 33369450 LenY= 33367853 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -342.450298450348 + DIIS: error= 3.12D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -342.450298450348 IErMin= 1 ErrMin= 3.12D-02 + ErrMax= 3.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-02 BMatP= 3.47D-02 + IDIUse=3 WtCom= 6.88D-01 WtEn= 3.12D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.562 Goal= None Shift= 0.000 + GapD= 0.562 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.23D-03 MaxDP=5.77D-02 OVMax= 3.94D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -342.469782689884 Delta-E= -0.019484239536 Rises=F Damp=F + DIIS: error= 3.78D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -342.469782689884 IErMin= 2 ErrMin= 3.78D-03 + ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 3.47D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02 + Coeff-Com: -0.414D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.398D-01 0.104D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=8.71D-04 MaxDP=1.50D-02 DE=-1.95D-02 OVMax= 7.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -342.470296005655 Delta-E= -0.000513315772 Rises=F Damp=F + DIIS: error= 6.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -342.470296005655 IErMin= 3 ErrMin= 6.88D-04 + ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 3.88D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 + Coeff-Com: -0.291D-02 0.234D-02 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.289D-02 0.232D-02 0.100D+01 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=1.90D-04 MaxDP=2.01D-03 DE=-5.13D-04 OVMax= 2.57D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -342.470338297476 Delta-E= -0.000042291821 Rises=F Damp=F + DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -342.470338297476 IErMin= 4 ErrMin= 2.68D-04 + ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.82D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 + Coeff-Com: 0.126D-02-0.646D-01-0.117D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.126D-02-0.645D-01-0.117D+00 0.118D+01 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=9.77D-05 MaxDP=1.33D-03 DE=-4.23D-05 OVMax= 1.20D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -342.470343768527 Delta-E= -0.000005471051 Rises=F Damp=F + DIIS: error= 3.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -342.470343768527 IErMin= 5 ErrMin= 3.13D-05 + ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01 + Coeff: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=1.26D-04 DE=-5.47D-06 OVMax= 2.17D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -342.470343932735 Delta-E= -0.000000164208 Rises=F Damp=F + DIIS: error= 6.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -342.470343932735 IErMin= 6 ErrMin= 6.02D-06 + ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 4.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01 + Coeff: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=3.50D-06 MaxDP=3.02D-05 DE=-1.64D-07 OVMax= 5.15D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -342.470343937533 Delta-E= -0.000000004798 Rises=F Damp=F + DIIS: error= 8.67D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -342.470343937533 IErMin= 7 ErrMin= 8.67D-07 + ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00 + Coeff: 0.115D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=5.95D-07 MaxDP=5.64D-06 DE=-4.80D-09 OVMax= 7.94D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -342.470343937635 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -342.470343937635 IErMin= 8 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01 + Coeff-Com: -0.339D+00 0.132D+01 + Coeff: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01 + Coeff: -0.339D+00 0.132D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.81D-06 DE=-1.02D-10 OVMax= 2.16D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -342.470343937640 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.25D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -342.470343937640 IErMin= 9 ErrMin= 3.25D-08 + ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 1.18D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03 + Coeff-Com: 0.621D-01-0.380D+00 0.132D+01 + Coeff: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03 + Coeff: 0.621D-01-0.380D+00 0.132D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=3.00D-08 MaxDP=2.74D-07 DE=-5.23D-12 OVMax= 3.54D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -342.470343937640 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.00D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -342.470343937640 IErMin=10 ErrMin= 3.00D-09 + ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-16 BMatP= 3.32D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03 + Coeff-Com: -0.666D-02 0.477D-01-0.222D+00 0.118D+01 + Coeff: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03 + Coeff: -0.666D-02 0.477D-01-0.222D+00 0.118D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.52D-09 MaxDP=1.81D-08 DE=-1.14D-13 OVMax= 2.00D-08 + + SCF Done: E(ROHF) = -342.470343938 A.U. after 10 cycles + NFock= 10 Conv=0.15D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.423831434837D+02 PE=-8.506001570975D+02 EE= 1.482331412430D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.49D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Largest valence mixing into a core orbital is 3.49D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Range of M.O.s used for correlation: 6 33 + NBasis= 33 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 + Singles contribution to E2= -0.7430726633D-17 + Leave Link 801 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33355608 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 54096 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1536866 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33355608 + LASXX= 19092 LTotXX= 19092 LenRXX= 35232 + LTotAB= 16140 MaxLAS= 54096 LenRXY= 0 + NonZer= 54324 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1531120 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5273851977D-02 E2= -0.1117726633D-01 + alpha-beta T2 = 0.4929804500D-01 E2= -0.1124657017D+00 + beta-beta T2 = 0.5273851977D-02 E2= -0.1117726633D-01 + ANorm= 0.1029488100D+01 + E2 = -0.1348202344D+00 EUMP2 = -0.34260516417201D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.34247034394D+03 E(PMP2)= -0.34260516417D+03 + Leave Link 804 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=983723. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.27074463D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9343038D-02 conv= 1.00D-05. + RLE energy= -0.1319715125 + E3= -0.24164249D-01 EROMP3= -0.34262932842D+03 + E4(SDQ)= -0.39484770D-02 ROMP4(SDQ)= -0.34263327690D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13191002 E(Corr)= -342.60225396 + NORM(A)= 0.10281190D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3335902D-01 conv= 1.00D-05. + RLE energy= -0.1370147736 + DE(Corr)= -0.15564749 E(CORR)= -342.62599143 Delta=-2.37D-02 + NORM(A)= 0.10303946D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9802754D-01 conv= 1.00D-05. + RLE energy= -0.1430753428 + DE(Corr)= -0.15683351 E(CORR)= -342.62717745 Delta=-1.19D-03 + NORM(A)= 0.10335479D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5318924D-01 conv= 1.00D-05. + RLE energy= -0.1594294312 + DE(Corr)= -0.15842104 E(CORR)= -342.62876498 Delta=-1.59D-03 + NORM(A)= 0.10434407D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.1774618D-02 conv= 1.00D-05. + RLE energy= -0.1659393155 + DE(Corr)= -0.16259662 E(CORR)= -342.63294056 Delta=-4.18D-03 + NORM(A)= 0.10479804D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7089213D-02 conv= 1.00D-05. + RLE energy= -0.1636111912 + DE(Corr)= -0.16420890 E(CORR)= -342.63455284 Delta=-1.61D-03 + NORM(A)= 0.10463467D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.9690065D-04 conv= 1.00D-05. + RLE energy= -0.1636536919 + DE(Corr)= -0.16363542 E(CORR)= -342.63397936 Delta= 5.73D-04 + NORM(A)= 0.10463860D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1218184D-04 conv= 1.00D-05. + RLE energy= -0.1636464868 + DE(Corr)= -0.16364774 E(CORR)= -342.63399168 Delta=-1.23D-05 + NORM(A)= 0.10463805D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.6576644D-05 conv= 1.00D-05. + RLE energy= -0.1636452678 + DE(Corr)= -0.16364566 E(CORR)= -342.63398960 Delta= 2.08D-06 + NORM(A)= 0.10463794D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.5764249D-06 conv= 1.00D-05. + RLE energy= -0.1636452761 + DE(Corr)= -0.16364528 E(CORR)= -342.63398921 Delta= 3.89D-07 + NORM(A)= 0.10463794D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6171789D-06 conv= 1.00D-05. + RLE energy= -0.1636452942 + DE(Corr)= -0.16364528 E(CORR)= -342.63398922 Delta=-5.83D-09 + NORM(A)= 0.10463794D+01 + CI/CC converged in 11 iterations to DelEn=-5.83D-09 Conv= 1.00D-07 ErrA1= 1.62D-06 Conv= 1.00D-05 + Largest amplitude= 5.12D-02 + Time for triples= 4.38 seconds. + T4(CCSD)= -0.37281915D-02 + T5(CCSD)= 0.93226196D-04 + CCSD(T)= -0.34263762418D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) + (E) (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464 + Alpha occ. eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 + Alpha virt. eigenvalues -- 0.17162 0.17162 0.17615 0.45450 0.45450 + Alpha virt. eigenvalues -- 0.58387 0.62754 0.63449 0.63449 0.72181 + Alpha virt. eigenvalues -- 0.72181 0.78249 0.87588 1.16540 1.16540 + Alpha virt. eigenvalues -- 1.52967 1.60727 1.60727 1.80398 1.80398 + Alpha virt. eigenvalues -- 1.91185 2.28135 2.35122 2.35122 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464 + 1 1 P 1S 1.00107 -0.27012 0.00000 0.00000 -0.00200 + 2 2S -0.00383 1.03462 0.00000 0.00000 0.00726 + 3 3S 0.00080 0.03607 0.00000 0.00000 -0.00226 + 4 4S -0.00070 -0.02064 0.00000 0.00000 0.00291 + 5 5PX 0.00000 0.00000 0.00000 0.99430 0.00000 + 6 5PY 0.00000 0.00000 0.99430 0.00000 0.00000 + 7 5PZ -0.00006 -0.00640 0.00000 0.00000 0.99473 + 8 6PX 0.00000 0.00000 0.00000 0.01824 0.00000 + 9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000 + 10 6PZ -0.00006 -0.00254 0.00000 0.00000 0.01671 + 11 7PX 0.00000 0.00000 0.00000 -0.00255 0.00000 + 12 7PY 0.00000 0.00000 -0.00255 0.00000 0.00000 + 13 7PZ 0.00014 0.00465 0.00000 0.00000 -0.00261 + 14 8D 0 -0.00001 -0.00012 0.00000 0.00000 -0.00040 + 15 8D+1 0.00000 0.00000 0.00000 -0.00069 0.00000 + 16 8D-1 0.00000 0.00000 -0.00069 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00023 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.00023 0.00000 + 19 2 H 1S -0.00003 -0.00034 -0.00005 0.00000 -0.00036 + 20 2S 0.00014 0.00400 0.00079 0.00000 -0.00085 + 21 3PX 0.00000 0.00000 0.00000 -0.00014 0.00000 + 22 3PY 0.00004 0.00047 -0.00005 0.00000 0.00014 + 23 3PZ -0.00003 -0.00044 0.00007 0.00000 -0.00021 + 24 3 H 1S -0.00003 -0.00034 0.00002 -0.00004 -0.00036 + 25 2S 0.00014 0.00400 -0.00039 0.00068 -0.00085 + 26 3PX 0.00004 0.00041 -0.00004 -0.00007 0.00012 + 27 3PY -0.00002 -0.00023 -0.00012 -0.00004 -0.00007 + 28 3PZ -0.00003 -0.00044 -0.00004 0.00006 -0.00021 + 29 4 H 1S -0.00003 -0.00034 0.00002 0.00004 -0.00036 + 30 2S 0.00014 0.00400 -0.00039 -0.00068 -0.00085 + 31 3PX -0.00004 -0.00041 0.00004 -0.00007 -0.00012 + 32 3PY -0.00002 -0.00023 -0.00012 0.00004 -0.00007 + 33 3PZ -0.00003 -0.00044 -0.00004 -0.00006 -0.00021 + 6 7 8 9 10 + (A1)--O (E)--O (E)--O (A1)--O (E)--V + Eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 0.17162 + 1 1 P 1S 0.06203 0.00000 0.00000 0.03000 0.00000 + 2 2S -0.23789 0.00000 0.00000 -0.11959 0.00000 + 3 3S 0.42032 0.00000 0.00000 0.21784 0.00000 + 4 4S 0.33211 0.00000 0.00000 0.38432 0.00000 + 5 5PX 0.00000 0.00000 -0.17203 0.00000 -0.13011 + 6 5PY 0.00000 -0.17203 0.00000 0.00000 0.00000 + 7 5PZ 0.04492 0.00000 0.00000 -0.19831 0.00000 + 8 6PX 0.00000 0.00000 0.36468 0.00000 0.24143 + 9 6PY 0.00000 0.36468 0.00000 0.00000 0.00000 + 10 6PZ -0.07644 0.00000 0.00000 0.43291 0.00000 + 11 7PX 0.00000 0.00000 0.21048 0.00000 1.29070 + 12 7PY 0.00000 0.21048 0.00000 0.00000 0.00000 + 13 7PZ -0.02115 0.00000 0.00000 0.42335 0.00000 + 14 8D 0 -0.00093 0.00000 0.00000 -0.00974 0.00000 + 15 8D+1 0.00000 0.00000 -0.07796 0.00000 0.07007 + 16 8D-1 0.00000 -0.07796 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.05570 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.05570 0.00000 0.07476 + 19 2 H 1S 0.17827 0.35977 0.00000 -0.13371 0.00000 + 20 2S 0.03528 0.20097 0.00000 -0.07602 0.00000 + 21 3PX 0.00000 0.00000 0.00709 0.00000 0.00894 + 22 3PY -0.01820 -0.01409 0.00000 0.00927 0.00000 + 23 3PZ 0.01102 0.01509 0.00000 0.00395 0.00000 + 24 3 H 1S 0.17827 -0.17988 0.31157 -0.13371 -0.17449 + 25 2S 0.03528 -0.10049 0.17405 -0.07602 -1.07673 + 26 3PX -0.01576 0.00917 -0.00880 0.00803 0.00974 + 27 3PY 0.00910 0.00180 0.00917 -0.00464 -0.00046 + 28 3PZ 0.01102 -0.00755 0.01307 0.00395 0.00052 + 29 4 H 1S 0.17827 -0.17988 -0.31157 -0.13371 0.17449 + 30 2S 0.03528 -0.10049 -0.17405 -0.07602 1.07673 + 31 3PX 0.01576 -0.00917 -0.00880 -0.00803 0.00974 + 32 3PY 0.00910 0.00180 -0.00917 -0.00464 0.00046 + 33 3PZ 0.01102 -0.00755 -0.01307 0.00395 -0.00052 + 11 12 13 14 15 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.17162 0.17615 0.45450 0.45450 0.58387 + 1 1 P 1S 0.00000 0.02995 0.00000 0.00000 -0.04593 + 2 2S 0.00000 -0.20497 0.00000 0.00000 -0.03299 + 3 3S 0.00000 0.07680 0.00000 0.00000 -0.76475 + 4 4S 0.00000 2.16108 0.00000 0.00000 0.81030 + 5 5PX 0.00000 0.00000 0.00000 0.12759 0.00000 + 6 5PY -0.13011 0.00000 0.12759 0.00000 0.00000 + 7 5PZ 0.00000 0.07601 0.00000 0.00000 0.22945 + 8 6PX 0.00000 0.00000 0.00000 -0.55805 0.00000 + 9 6PY 0.24143 0.00000 -0.55805 0.00000 0.00000 + 10 6PZ 0.00000 -0.14037 0.00000 0.00000 -0.98736 + 11 7PX 0.00000 0.00000 0.00000 0.22988 0.00000 + 12 7PY 1.29070 0.00000 0.22988 0.00000 0.00000 + 13 7PZ 0.00000 -1.14386 0.00000 0.00000 1.01332 + 14 8D 0 0.00000 0.01721 0.00000 0.00000 -0.16647 + 15 8D+1 0.00000 0.00000 0.00000 0.29523 0.00000 + 16 8D-1 0.07007 0.00000 0.29523 0.00000 0.00000 + 17 8D+2 0.07476 0.00000 0.25243 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.25243 0.00000 + 19 2 H 1S -0.20149 -0.01822 -0.52691 0.00000 0.26141 + 20 2S -1.24331 -1.18168 1.12812 0.00000 -0.19392 + 21 3PX 0.00000 0.00000 0.00000 0.00981 0.00000 + 22 3PY 0.01001 0.00750 -0.00978 0.00000 0.00519 + 23 3PZ 0.00060 -0.00229 0.01036 0.00000 0.01029 + 24 3 H 1S 0.10074 -0.01822 0.26346 -0.45632 0.26141 + 25 2S 0.62165 -1.18168 -0.56406 0.97698 -0.19392 + 26 3PX -0.00046 0.00649 0.00848 -0.00488 0.00450 + 27 3PY 0.00921 -0.00375 0.00491 0.00848 -0.00260 + 28 3PZ -0.00030 -0.00229 -0.00518 0.00897 0.01029 + 29 4 H 1S 0.10074 -0.01822 0.26346 0.45632 0.26141 + 30 2S 0.62165 -1.18168 -0.56406 -0.97698 -0.19392 + 31 3PX 0.00046 -0.00649 -0.00848 -0.00488 -0.00450 + 32 3PY 0.00921 -0.00375 0.00491 -0.00848 -0.00260 + 33 3PZ -0.00030 -0.00229 -0.00518 -0.00897 0.01029 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.62754 0.63449 0.63449 0.72181 0.72181 + 1 1 P 1S -0.01613 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.07855 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.39072 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.56390 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.01377 0.00000 0.27726 0.00000 + 6 5PY 0.00000 0.00000 -0.01377 0.00000 0.27726 + 7 5PZ 0.07806 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.06972 0.00000 -1.15239 0.00000 + 9 6PY 0.00000 0.00000 0.06972 0.00000 -1.15239 + 10 6PZ -0.30328 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.15094 0.00000 1.78231 0.00000 + 12 7PY 0.00000 0.00000 -0.15094 0.00000 1.78231 + 13 7PZ 0.16507 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.83078 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.55539 0.00000 -0.45108 0.00000 + 16 8D-1 0.00000 0.00000 -0.55539 0.00000 -0.45108 + 17 8D+2 0.00000 0.00000 0.71659 0.00000 -0.27599 + 18 8D-2 0.00000 0.71659 0.00000 -0.27599 0.00000 + 19 2 H 1S -0.18302 0.00000 -0.01193 0.00000 0.29496 + 20 2S 0.02991 0.00000 0.08418 0.00000 -1.42169 + 21 3PX 0.00000 0.11936 0.00000 -0.02754 0.00000 + 22 3PY -0.06133 0.00000 -0.04408 0.00000 0.08920 + 23 3PZ -0.07853 0.00000 -0.06320 0.00000 -0.08808 + 24 3 H 1S -0.18302 -0.01033 0.00597 0.25544 -0.14748 + 25 2S 0.02991 0.07290 -0.04209 -1.23122 0.71085 + 26 3PX -0.05312 -0.00322 0.07077 0.06002 -0.05055 + 27 3PY 0.03067 0.07077 0.07850 -0.05055 0.00164 + 28 3PZ -0.07853 -0.05473 0.03160 -0.07628 0.04404 + 29 4 H 1S -0.18302 0.01033 0.00597 -0.25544 -0.14748 + 30 2S 0.02991 -0.07290 -0.04209 1.23122 0.71085 + 31 3PX 0.05312 -0.00322 -0.07077 0.06002 0.05055 + 32 3PY 0.03067 -0.07077 0.07850 0.05055 0.00164 + 33 3PZ -0.07853 0.05473 0.03160 0.07628 0.04404 + 21 22 23 24 25 + (A1)--V (A1)--V (E)--V (E)--V (A2)--V + Eigenvalues -- 0.78249 0.87588 1.16540 1.16540 1.52967 + 1 1 P 1S -0.06175 -0.08597 0.00000 0.00000 0.00000 + 2 2S -0.13091 -0.46770 0.00000 0.00000 0.00000 + 3 3S -1.17279 -2.15752 0.00000 0.00000 0.00000 + 4 4S 2.41615 4.56009 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.05985 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.05985 0.00000 + 7 5PZ -0.19585 -0.02414 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.17993 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.17993 0.00000 + 10 6PZ 0.75960 0.24986 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.14353 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.14353 0.00000 + 13 7PZ -1.00773 -1.64306 0.00000 0.00000 0.00000 + 14 8D 0 0.23297 -0.32730 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.76632 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.76632 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.66575 0.00000 + 18 8D-2 0.00000 0.00000 0.66575 0.00000 0.00000 + 19 2 H 1S 0.55864 -0.50599 0.00000 1.01623 0.00000 + 20 2S -0.99712 -0.96984 0.00000 -0.47948 0.00000 + 21 3PX 0.00000 0.00000 -0.12584 0.00000 0.58487 + 22 3PY 0.09441 0.01857 0.00000 0.02752 0.00000 + 23 3PZ -0.04045 -0.04323 0.00000 -0.12839 0.00000 + 24 3 H 1S 0.55864 -0.50599 0.88008 -0.50811 0.00000 + 25 2S -0.99712 -0.96984 -0.41525 0.23974 0.00000 + 26 3PX 0.08176 0.01608 -0.01082 -0.06641 -0.29244 + 27 3PY -0.04721 -0.00929 -0.06641 -0.08750 -0.50651 + 28 3PZ -0.04045 -0.04323 -0.11119 0.06419 0.00000 + 29 4 H 1S 0.55864 -0.50599 -0.88008 -0.50811 0.00000 + 30 2S -0.99712 -0.96984 0.41525 0.23974 0.00000 + 31 3PX -0.08176 -0.01608 -0.01082 0.06641 -0.29244 + 32 3PY -0.04721 -0.00929 0.06641 -0.08750 0.50651 + 33 3PZ -0.04045 -0.04323 0.11119 0.06419 0.00000 + 26 27 28 29 30 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.60727 1.60727 1.80398 1.80398 1.91185 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.02769 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.07769 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.59955 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.75188 + 5 5PX 0.01226 0.00000 0.00000 -0.00774 0.00000 + 6 5PY 0.00000 0.01226 -0.00774 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.01260 + 8 6PX 0.03335 0.00000 0.00000 0.13150 0.00000 + 9 6PY 0.00000 0.03335 0.13150 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.20596 + 11 7PX -0.23898 0.00000 0.00000 -0.22087 0.00000 + 12 7PY 0.00000 -0.23898 -0.22087 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.60950 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.58961 + 15 8D+1 -0.08452 0.00000 0.00000 0.31119 0.00000 + 16 8D-1 0.00000 -0.08452 0.31119 0.00000 0.00000 + 17 8D+2 0.00000 0.18342 -0.53812 0.00000 0.00000 + 18 8D-2 0.18342 0.00000 0.00000 -0.53812 0.00000 + 19 2 H 1S 0.00000 0.17168 0.07958 0.00000 -0.08867 + 20 2S 0.00000 -0.09081 -0.11659 0.00000 -0.13289 + 21 3PX 0.19536 0.00000 0.00000 0.83552 0.00000 + 22 3PY 0.00000 0.57589 0.08592 0.00000 0.12773 + 23 3PZ 0.00000 0.58465 -0.36594 0.00000 0.65382 + 24 3 H 1S 0.14868 -0.08584 -0.03979 0.06892 -0.08867 + 25 2S -0.07865 0.04541 0.05829 -0.10097 -0.13289 + 26 3PX 0.48075 -0.16477 0.32459 0.27332 0.11062 + 27 3PY -0.16477 0.29049 0.64812 0.32459 -0.06386 + 28 3PZ 0.50632 -0.29232 0.18297 -0.31692 0.65382 + 29 4 H 1S -0.14868 -0.08584 -0.03979 -0.06892 -0.08867 + 30 2S 0.07865 0.04541 0.05829 0.10097 -0.13289 + 31 3PX 0.48075 0.16477 -0.32459 0.27332 -0.11062 + 32 3PY 0.16477 0.29049 0.64812 -0.32459 -0.06386 + 33 3PZ -0.50632 -0.29232 0.18297 0.31692 0.65382 + 31 32 33 + (A1)--V (E)--V (E)--V + Eigenvalues -- 2.28135 2.35122 2.35122 + 1 1 P 1S 0.03240 0.00000 0.00000 + 2 2S -0.16888 0.00000 0.00000 + 3 3S 0.29978 0.00000 0.00000 + 4 4S 1.54499 0.00000 0.00000 + 5 5PX 0.00000 0.18941 0.00000 + 6 5PY 0.00000 0.00000 0.18941 + 7 5PZ 0.15141 0.00000 0.00000 + 8 6PX 0.00000 -0.93161 0.00000 + 9 6PY 0.00000 0.00000 -0.93161 + 10 6PZ -0.73361 0.00000 0.00000 + 11 7PX 0.00000 -0.62110 0.00000 + 12 7PY 0.00000 0.00000 -0.62110 + 13 7PZ -0.58147 0.00000 0.00000 + 14 8D 0 0.16647 0.00000 0.00000 + 15 8D+1 0.00000 0.97650 0.00000 + 16 8D-1 0.00000 0.00000 0.97650 + 17 8D+2 0.00000 0.00000 0.57827 + 18 8D-2 0.00000 0.57827 0.00000 + 19 2 H 1S -0.34349 0.00000 0.71600 + 20 2S -0.50484 0.00000 0.65510 + 21 3PX 0.00000 0.30198 0.00000 + 22 3PY 0.77317 0.00000 -0.95652 + 23 3PZ -0.17612 0.00000 0.72193 + 24 3 H 1S -0.34349 0.62008 -0.35800 + 25 2S -0.50484 0.56733 -0.32755 + 26 3PX 0.66959 -0.64190 0.54495 + 27 3PY -0.38659 0.54495 -0.01264 + 28 3PZ -0.17612 0.62521 -0.36097 + 29 4 H 1S -0.34349 -0.62008 -0.35800 + 30 2S -0.50484 -0.56733 -0.32755 + 31 3PX -0.66959 -0.64190 -0.54495 + 32 3PY -0.38659 -0.54495 -0.01264 + 33 3PZ -0.17612 -0.62521 -0.36097 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.07985 + 2 2S -0.30166 1.14141 + 3 3S 0.02367 -0.08874 0.22543 + 4 4S 0.03700 -0.14630 0.22256 0.25843 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01823 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00348 0.01364 -0.02680 -0.05827 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04460 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00884 -0.03610 0.06205 0.14109 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03874 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.01028 -0.04081 0.08351 0.15557 0.00000 + 14 8D 0 -0.00032 0.00126 -0.00251 -0.00405 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01273 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00935 + 19 2 H 1S 0.00710 -0.02677 0.04579 0.00782 0.00000 + 20 2S -0.00103 0.00483 -0.00158 -0.01758 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00136 + 22 3PY -0.00094 0.00371 -0.00561 -0.00249 0.00000 + 23 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00000 + 24 3 H 1S 0.00710 -0.02677 0.04579 0.00782 -0.05364 + 25 2S -0.00103 0.00483 -0.00158 -0.01758 -0.02926 + 26 3PX -0.00081 0.00321 -0.00486 -0.00216 0.00144 + 27 3PY 0.00047 -0.00185 0.00281 0.00125 -0.00162 + 28 3PZ 0.00089 -0.00355 0.00548 0.00519 -0.00218 + 29 4 H 1S 0.00710 -0.02677 0.04579 0.00782 0.05364 + 30 2S -0.00103 0.00483 -0.00158 -0.01758 0.02926 + 31 3PX 0.00081 -0.00321 0.00486 0.00216 0.00144 + 32 3PY 0.00047 -0.00185 0.00281 0.00125 0.00162 + 33 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00218 + 6 7 8 9 10 + 6 5PY 1.01823 + 7 5PZ 0.00000 1.03087 + 8 6PX 0.00000 0.00000 0.13332 + 9 6PY -0.04460 0.00000 0.00000 0.13332 + 10 6PZ 0.00000 -0.07265 0.00000 0.00000 0.19354 + 11 7PX 0.00000 0.00000 0.07671 0.00000 0.00000 + 12 7PY -0.03874 0.00000 0.00000 0.07671 0.00000 + 13 7PZ 0.00000 -0.08753 0.00000 0.00000 0.18484 + 14 8D 0 0.00000 0.00149 0.00000 0.00000 -0.00415 + 15 8D+1 0.00000 0.00000 -0.02844 0.00000 0.00000 + 16 8D-1 0.01273 0.00000 0.00000 -0.02844 0.00000 + 17 8D+2 0.00935 0.00000 0.00000 -0.02032 0.00000 + 18 8D-2 0.00000 0.00000 -0.02032 0.00000 0.00000 + 19 2 H 1S -0.06194 0.03417 0.00000 0.13120 -0.07152 + 20 2S -0.03379 0.01579 0.00000 0.07330 -0.03563 + 21 3PX 0.00000 0.00000 0.00258 0.00000 0.00000 + 22 3PY 0.00237 -0.00252 0.00000 -0.00514 0.00541 + 23 3PZ -0.00252 -0.00050 0.00000 0.00550 0.00086 + 24 3 H 1S 0.03097 0.03417 0.11362 -0.06560 -0.07152 + 25 2S 0.01690 0.01579 0.06348 -0.03665 -0.03563 + 26 3PX -0.00162 -0.00218 -0.00321 0.00334 0.00468 + 27 3PY -0.00042 0.00126 0.00334 0.00065 -0.00270 + 28 3PZ 0.00126 -0.00050 0.00477 -0.00275 0.00086 + 29 4 H 1S 0.03097 0.03417 -0.11362 -0.06560 -0.07152 + 30 2S 0.01690 0.01579 -0.06348 -0.03665 -0.03563 + 31 3PX 0.00162 0.00218 -0.00321 -0.00334 -0.00468 + 32 3PY -0.00042 0.00126 -0.00334 0.00065 -0.00270 + 33 3PZ 0.00126 -0.00050 -0.00477 -0.00275 0.00086 + 11 12 13 14 15 + 11 7PX 0.04431 + 12 7PY 0.00000 0.04431 + 13 7PZ 0.00000 0.00000 0.17970 + 14 8D 0 0.00000 0.00000 -0.00410 0.00010 + 15 8D+1 -0.01641 0.00000 0.00000 0.00000 0.00608 + 16 8D-1 0.00000 -0.01641 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01172 0.00000 0.00000 0.00000 + 18 8D-2 -0.01172 0.00000 0.00000 0.00000 0.00434 + 19 2 H 1S 0.00000 0.07572 -0.06038 0.00114 0.00000 + 20 2S 0.00000 0.04230 -0.03291 0.00071 0.00000 + 21 3PX 0.00149 0.00000 0.00000 0.00000 -0.00055 + 22 3PY 0.00000 -0.00297 0.00431 -0.00007 0.00000 + 23 3PZ 0.00000 0.00318 0.00144 -0.00005 0.00000 + 24 3 H 1S 0.06558 -0.03786 -0.06038 0.00114 -0.02429 + 25 2S 0.03663 -0.02115 -0.03291 0.00071 -0.01357 + 26 3PX -0.00185 0.00193 0.00373 -0.00006 0.00069 + 27 3PY 0.00193 0.00038 -0.00216 0.00004 -0.00072 + 28 3PZ 0.00275 -0.00159 0.00144 -0.00005 -0.00102 + 29 4 H 1S -0.06558 -0.03786 -0.06038 0.00114 0.02429 + 30 2S -0.03663 -0.02115 -0.03291 0.00071 0.01357 + 31 3PX -0.00185 -0.00193 -0.00373 0.00006 0.00069 + 32 3PY -0.00193 0.00038 -0.00216 0.00004 0.00072 + 33 3PZ -0.00275 -0.00159 0.00144 -0.00005 0.00102 + 16 17 18 19 20 + 16 8D-1 0.00608 + 17 8D+2 0.00434 0.00310 + 18 8D-2 0.00000 0.00000 0.00310 + 19 2 H 1S -0.02805 -0.02004 0.00000 0.17909 + 20 2S -0.01567 -0.01120 0.00000 0.08876 0.04743 + 21 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 + 22 3PY 0.00110 0.00078 0.00000 -0.00955 -0.00418 + 23 3PZ -0.00118 -0.00084 0.00000 0.00687 0.00312 + 24 3 H 1S 0.01402 0.01002 -0.01736 -0.01506 -0.01970 + 25 2S 0.00783 0.00560 -0.00970 -0.01970 -0.01316 + 26 3PX -0.00072 -0.00051 0.00049 -0.00058 0.00068 + 27 3PY -0.00014 -0.00010 -0.00051 0.00289 0.00103 + 28 3PZ 0.00059 0.00042 -0.00073 -0.00128 -0.00143 + 29 4 H 1S 0.01402 0.01002 0.01736 -0.01506 -0.01970 + 30 2S 0.00783 0.00560 0.00970 -0.01970 -0.01316 + 31 3PX 0.00072 0.00051 0.00049 0.00058 -0.00068 + 32 3PY -0.00014 -0.00010 0.00051 0.00289 0.00103 + 33 3PZ 0.00059 0.00042 0.00073 -0.00128 -0.00143 + 21 22 23 24 25 + 21 3PX 0.00005 + 22 3PY 0.00000 0.00062 + 23 3PZ 0.00000 -0.00038 0.00037 + 24 3 H 1S 0.00221 -0.00195 -0.00128 0.17909 + 25 2S 0.00123 0.00007 -0.00143 0.08876 0.04743 + 26 3PX -0.00006 0.00023 0.00000 -0.00827 -0.00362 + 27 3PY 0.00007 -0.00023 0.00011 0.00478 0.00209 + 28 3PZ 0.00009 -0.00006 0.00002 0.00687 0.00312 + 29 4 H 1S -0.00221 -0.00195 -0.00128 -0.01506 -0.01970 + 30 2S -0.00123 0.00007 -0.00143 -0.01970 -0.01316 + 31 3PX -0.00006 -0.00023 0.00000 0.00279 0.00056 + 32 3PY -0.00007 -0.00023 0.00011 -0.00094 -0.00110 + 33 3PZ -0.00009 -0.00006 0.00002 -0.00128 -0.00143 + 26 27 28 29 30 + 26 3PX 0.00047 + 27 3PY -0.00025 0.00019 + 28 3PZ -0.00033 0.00019 0.00037 + 29 4 H 1S -0.00279 -0.00094 -0.00128 0.17909 + 30 2S -0.00056 -0.00110 -0.00143 0.08876 0.04743 + 31 3PX -0.00032 0.00008 0.00010 0.00827 0.00362 + 32 3PY -0.00008 0.00002 -0.00005 0.00478 0.00209 + 33 3PZ -0.00010 -0.00005 0.00002 0.00687 0.00312 + 31 32 33 + 31 3PX 0.00047 + 32 3PY 0.00025 0.00019 + 33 3PZ 0.00033 0.00019 0.00037 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.07985 + 2 2S -0.30166 1.14141 + 3 3S 0.02367 -0.08874 0.22543 + 4 4S 0.03700 -0.14630 0.22256 0.25843 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01823 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00348 0.01364 -0.02680 -0.05827 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04460 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00884 -0.03610 0.06205 0.14109 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03874 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.01028 -0.04081 0.08351 0.15557 0.00000 + 14 8D 0 -0.00032 0.00126 -0.00251 -0.00405 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01273 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00935 + 19 2 H 1S 0.00710 -0.02677 0.04579 0.00782 0.00000 + 20 2S -0.00103 0.00483 -0.00158 -0.01758 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00136 + 22 3PY -0.00094 0.00371 -0.00561 -0.00249 0.00000 + 23 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00000 + 24 3 H 1S 0.00710 -0.02677 0.04579 0.00782 -0.05364 + 25 2S -0.00103 0.00483 -0.00158 -0.01758 -0.02926 + 26 3PX -0.00081 0.00321 -0.00486 -0.00216 0.00144 + 27 3PY 0.00047 -0.00185 0.00281 0.00125 -0.00162 + 28 3PZ 0.00089 -0.00355 0.00548 0.00519 -0.00218 + 29 4 H 1S 0.00710 -0.02677 0.04579 0.00782 0.05364 + 30 2S -0.00103 0.00483 -0.00158 -0.01758 0.02926 + 31 3PX 0.00081 -0.00321 0.00486 0.00216 0.00144 + 32 3PY 0.00047 -0.00185 0.00281 0.00125 0.00162 + 33 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00218 + 6 7 8 9 10 + 6 5PY 1.01823 + 7 5PZ 0.00000 1.03087 + 8 6PX 0.00000 0.00000 0.13332 + 9 6PY -0.04460 0.00000 0.00000 0.13332 + 10 6PZ 0.00000 -0.07265 0.00000 0.00000 0.19354 + 11 7PX 0.00000 0.00000 0.07671 0.00000 0.00000 + 12 7PY -0.03874 0.00000 0.00000 0.07671 0.00000 + 13 7PZ 0.00000 -0.08753 0.00000 0.00000 0.18484 + 14 8D 0 0.00000 0.00149 0.00000 0.00000 -0.00415 + 15 8D+1 0.00000 0.00000 -0.02844 0.00000 0.00000 + 16 8D-1 0.01273 0.00000 0.00000 -0.02844 0.00000 + 17 8D+2 0.00935 0.00000 0.00000 -0.02032 0.00000 + 18 8D-2 0.00000 0.00000 -0.02032 0.00000 0.00000 + 19 2 H 1S -0.06194 0.03417 0.00000 0.13120 -0.07152 + 20 2S -0.03379 0.01579 0.00000 0.07330 -0.03563 + 21 3PX 0.00000 0.00000 0.00258 0.00000 0.00000 + 22 3PY 0.00237 -0.00252 0.00000 -0.00514 0.00541 + 23 3PZ -0.00252 -0.00050 0.00000 0.00550 0.00086 + 24 3 H 1S 0.03097 0.03417 0.11362 -0.06560 -0.07152 + 25 2S 0.01690 0.01579 0.06348 -0.03665 -0.03563 + 26 3PX -0.00162 -0.00218 -0.00321 0.00334 0.00468 + 27 3PY -0.00042 0.00126 0.00334 0.00065 -0.00270 + 28 3PZ 0.00126 -0.00050 0.00477 -0.00275 0.00086 + 29 4 H 1S 0.03097 0.03417 -0.11362 -0.06560 -0.07152 + 30 2S 0.01690 0.01579 -0.06348 -0.03665 -0.03563 + 31 3PX 0.00162 0.00218 -0.00321 -0.00334 -0.00468 + 32 3PY -0.00042 0.00126 -0.00334 0.00065 -0.00270 + 33 3PZ 0.00126 -0.00050 -0.00477 -0.00275 0.00086 + 11 12 13 14 15 + 11 7PX 0.04431 + 12 7PY 0.00000 0.04431 + 13 7PZ 0.00000 0.00000 0.17970 + 14 8D 0 0.00000 0.00000 -0.00410 0.00010 + 15 8D+1 -0.01641 0.00000 0.00000 0.00000 0.00608 + 16 8D-1 0.00000 -0.01641 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01172 0.00000 0.00000 0.00000 + 18 8D-2 -0.01172 0.00000 0.00000 0.00000 0.00434 + 19 2 H 1S 0.00000 0.07572 -0.06038 0.00114 0.00000 + 20 2S 0.00000 0.04230 -0.03291 0.00071 0.00000 + 21 3PX 0.00149 0.00000 0.00000 0.00000 -0.00055 + 22 3PY 0.00000 -0.00297 0.00431 -0.00007 0.00000 + 23 3PZ 0.00000 0.00318 0.00144 -0.00005 0.00000 + 24 3 H 1S 0.06558 -0.03786 -0.06038 0.00114 -0.02429 + 25 2S 0.03663 -0.02115 -0.03291 0.00071 -0.01357 + 26 3PX -0.00185 0.00193 0.00373 -0.00006 0.00069 + 27 3PY 0.00193 0.00038 -0.00216 0.00004 -0.00072 + 28 3PZ 0.00275 -0.00159 0.00144 -0.00005 -0.00102 + 29 4 H 1S -0.06558 -0.03786 -0.06038 0.00114 0.02429 + 30 2S -0.03663 -0.02115 -0.03291 0.00071 0.01357 + 31 3PX -0.00185 -0.00193 -0.00373 0.00006 0.00069 + 32 3PY -0.00193 0.00038 -0.00216 0.00004 0.00072 + 33 3PZ -0.00275 -0.00159 0.00144 -0.00005 0.00102 + 16 17 18 19 20 + 16 8D-1 0.00608 + 17 8D+2 0.00434 0.00310 + 18 8D-2 0.00000 0.00000 0.00310 + 19 2 H 1S -0.02805 -0.02004 0.00000 0.17909 + 20 2S -0.01567 -0.01120 0.00000 0.08876 0.04743 + 21 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 + 22 3PY 0.00110 0.00078 0.00000 -0.00955 -0.00418 + 23 3PZ -0.00118 -0.00084 0.00000 0.00687 0.00312 + 24 3 H 1S 0.01402 0.01002 -0.01736 -0.01506 -0.01970 + 25 2S 0.00783 0.00560 -0.00970 -0.01970 -0.01316 + 26 3PX -0.00072 -0.00051 0.00049 -0.00058 0.00068 + 27 3PY -0.00014 -0.00010 -0.00051 0.00289 0.00103 + 28 3PZ 0.00059 0.00042 -0.00073 -0.00128 -0.00143 + 29 4 H 1S 0.01402 0.01002 0.01736 -0.01506 -0.01970 + 30 2S 0.00783 0.00560 0.00970 -0.01970 -0.01316 + 31 3PX 0.00072 0.00051 0.00049 0.00058 -0.00068 + 32 3PY -0.00014 -0.00010 0.00051 0.00289 0.00103 + 33 3PZ 0.00059 0.00042 0.00073 -0.00128 -0.00143 + 21 22 23 24 25 + 21 3PX 0.00005 + 22 3PY 0.00000 0.00062 + 23 3PZ 0.00000 -0.00038 0.00037 + 24 3 H 1S 0.00221 -0.00195 -0.00128 0.17909 + 25 2S 0.00123 0.00007 -0.00143 0.08876 0.04743 + 26 3PX -0.00006 0.00023 0.00000 -0.00827 -0.00362 + 27 3PY 0.00007 -0.00023 0.00011 0.00478 0.00209 + 28 3PZ 0.00009 -0.00006 0.00002 0.00687 0.00312 + 29 4 H 1S -0.00221 -0.00195 -0.00128 -0.01506 -0.01970 + 30 2S -0.00123 0.00007 -0.00143 -0.01970 -0.01316 + 31 3PX -0.00006 -0.00023 0.00000 0.00279 0.00056 + 32 3PY -0.00007 -0.00023 0.00011 -0.00094 -0.00110 + 33 3PZ -0.00009 -0.00006 0.00002 -0.00128 -0.00143 + 26 27 28 29 30 + 26 3PX 0.00047 + 27 3PY -0.00025 0.00019 + 28 3PZ -0.00033 0.00019 0.00037 + 29 4 H 1S -0.00279 -0.00094 -0.00128 0.17909 + 30 2S -0.00056 -0.00110 -0.00143 0.08876 0.04743 + 31 3PX -0.00032 0.00008 0.00010 0.00827 0.00362 + 32 3PY -0.00008 0.00002 -0.00005 0.00478 0.00209 + 33 3PZ -0.00010 -0.00005 0.00002 0.00687 0.00312 + 31 32 33 + 31 3PX 0.00047 + 32 3PY 0.00025 0.00019 + 33 3PZ 0.00033 0.00019 0.00037 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.15970 + 2 2S -0.16084 2.28281 + 3 3S -0.00181 -0.03146 0.45086 + 4 4S 0.00296 -0.08293 0.37858 0.51687 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03646 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02814 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00690 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00005 -0.00185 0.02229 0.00528 0.00000 + 20 2S -0.00003 0.00118 -0.00145 -0.02259 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00001 -0.00031 0.00253 0.00077 0.00000 + 23 3PZ 0.00000 -0.00019 0.00160 0.00103 0.00000 + 24 3 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267 + 25 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160 + 26 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008 + 27 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007 + 28 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012 + 29 4 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267 + 30 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160 + 31 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008 + 32 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007 + 33 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012 + 6 7 8 9 10 + 6 5PY 2.03646 + 7 5PZ 0.00000 2.06175 + 8 6PX 0.00000 0.00000 0.26664 + 9 6PY -0.02814 0.00000 0.00000 0.26664 + 10 6PZ 0.00000 -0.04584 0.00000 0.00000 0.38708 + 11 7PX 0.00000 0.00000 0.09837 0.00000 0.00000 + 12 7PY -0.00690 0.00000 0.00000 0.09837 0.00000 + 13 7PZ 0.00000 -0.01560 0.00000 0.00000 0.23701 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00356 -0.00127 0.00000 0.07789 0.02752 + 20 2S -0.00213 -0.00064 0.00000 0.03842 0.01210 + 21 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 22 3PY -0.00020 -0.00017 0.00000 0.00229 0.00252 + 23 3PZ -0.00017 0.00001 0.00000 0.00257 -0.00002 + 24 3 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752 + 25 2S -0.00053 -0.00064 0.02881 0.00960 0.01210 + 26 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189 + 27 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063 + 28 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002 + 29 4 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752 + 30 2S -0.00053 -0.00064 0.02881 0.00960 0.01210 + 31 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189 + 32 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063 + 33 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002 + 11 12 13 14 15 + 11 7PX 0.08862 + 12 7PY 0.00000 0.08862 + 13 7PZ 0.00000 0.00000 0.35940 + 14 8D 0 0.00000 0.00000 0.00000 0.00019 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01216 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.06420 0.03318 -0.00005 0.00000 + 20 2S 0.00000 0.04315 0.02176 -0.00001 0.00000 + 21 3PX 0.00057 0.00000 0.00000 0.00000 0.00019 + 22 3PY 0.00000 0.00004 0.00112 0.00002 0.00000 + 23 3PZ 0.00000 0.00082 0.00031 0.00002 0.00000 + 24 3 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377 + 25 2S 0.03236 0.01079 0.02176 -0.00001 0.00289 + 26 3PX -0.00016 0.00033 0.00084 0.00001 0.00021 + 27 3PY 0.00033 0.00011 0.00028 0.00000 0.00027 + 28 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003 + 29 4 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377 + 30 2S 0.03236 0.01079 0.02176 -0.00001 0.00289 + 31 3PX -0.00016 0.00033 0.00084 0.00001 0.00021 + 32 3PY 0.00033 0.00011 0.00028 0.00000 0.00027 + 33 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003 + 16 17 18 19 20 + 16 8D-1 0.01216 + 17 8D+2 0.00000 0.00621 + 18 8D-2 0.00000 0.00000 0.00621 + 19 2 H 1S 0.01836 0.01012 0.00000 0.35819 + 20 2S 0.00386 0.00213 0.00000 0.12157 0.09486 + 21 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 22 3PY 0.00057 0.00011 0.00000 0.00000 0.00000 + 23 3PZ 0.00003 0.00037 0.00000 0.00000 0.00000 + 24 3 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608 + 25 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037 + 26 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008 + 27 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020 + 28 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000 + 29 4 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608 + 30 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037 + 31 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008 + 32 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020 + 33 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00010 + 22 3PY 0.00000 0.00123 + 23 3PZ 0.00000 0.00000 0.00073 + 24 3 H 1S 0.00007 0.00010 0.00000 0.35819 + 25 2S 0.00014 -0.00001 0.00000 0.12157 0.09486 + 26 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4 H 1S 0.00007 0.00010 0.00000 -0.00070 -0.00608 + 30 2S 0.00014 -0.00001 0.00000 -0.00608 -0.01037 + 31 3PX 0.00000 0.00001 0.00000 0.00016 0.00013 + 32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3PX 0.00095 + 27 3PY 0.00000 0.00038 + 28 3PZ 0.00000 0.00000 0.00073 + 29 4 H 1S 0.00016 0.00000 0.00000 0.35819 + 30 2S 0.00013 0.00000 0.00000 0.12157 0.09486 + 31 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00095 + 32 3PY 0.00000 0.00038 + 33 3PZ 0.00000 0.00000 0.00073 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00407 1.00203 1.00203 0.00000 + 3 3S 0.87107 0.43554 0.43554 0.00000 + 4 4S 0.76897 0.38448 0.38448 0.00000 + 5 5PX 1.99231 0.99615 0.99615 0.00000 + 6 5PY 1.99231 0.99615 0.99615 0.00000 + 7 5PZ 1.99409 0.99705 0.99705 0.00000 + 8 6PX 0.51967 0.25983 0.25983 0.00000 + 9 6PY 0.51967 0.25983 0.25983 0.00000 + 10 6PZ 0.70460 0.35230 0.35230 0.00000 + 11 7PX 0.34325 0.17163 0.17163 0.00000 + 12 7PY 0.34325 0.17163 0.17163 0.00000 + 13 7PZ 0.74990 0.37495 0.37495 0.00000 + 14 8D 0 0.00011 0.00006 0.00006 0.00000 + 15 8D+1 0.04668 0.02334 0.02334 0.00000 + 16 8D-1 0.04668 0.02334 0.02334 0.00000 + 17 8D+2 0.02496 0.01248 0.01248 0.00000 + 18 8D-2 0.02496 0.01248 0.01248 0.00000 + 19 2 H 1S 0.71867 0.35933 0.35933 0.00000 + 20 2S 0.27952 0.13976 0.13976 0.00000 + 21 3PX 0.00176 0.00088 0.00088 0.00000 + 22 3PY 0.01074 0.00537 0.00537 0.00000 + 23 3PZ 0.00711 0.00356 0.00356 0.00000 + 24 3 H 1S 0.71867 0.35933 0.35933 0.00000 + 25 2S 0.27952 0.13976 0.13976 0.00000 + 26 3PX 0.00849 0.00425 0.00425 0.00000 + 27 3PY 0.00400 0.00200 0.00200 0.00000 + 28 3PZ 0.00711 0.00356 0.00356 0.00000 + 29 4 H 1S 0.71867 0.35933 0.35933 0.00000 + 30 2S 0.27952 0.13976 0.13976 0.00000 + 31 3PX 0.00849 0.00425 0.00425 0.00000 + 32 3PY 0.00400 0.00200 0.00200 0.00000 + 33 3PZ 0.00711 0.00356 0.00356 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 P 13.852250 0.364793 0.364793 0.364793 + 2 H 0.364793 0.698254 -0.022629 -0.022629 + 3 H 0.364793 -0.022629 0.698254 -0.022629 + 4 H 0.364793 -0.022629 -0.022629 0.698254 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 P 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.053371 0.000000 + 2 H -0.017790 0.000000 + 3 H -0.017790 0.000000 + 4 H -0.017790 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + Electronic spatial extent (au): = 55.3699 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7205 Tot= 0.7205 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.8478 YY= -14.8478 ZZ= -17.0759 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7427 YY= 0.7427 ZZ= -1.4854 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.1828 ZZZ= -1.6593 XYY= 0.0000 + XXY= 0.1828 XXZ= -0.1614 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1614 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -31.0211 YYYY= -31.0211 ZZZZ= -34.5731 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5098 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.3404 XXZZ= -10.4840 YYZZ= -10.4840 + XXYZ= 0.5098 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.751352843320D+01 E-N=-8.506001570726D+02 KE= 3.423831434837D+02 + Symmetry A' KE= 3.108239635281D+02 + Symmetry A" KE= 3.155917995559D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.950315 106.213634 + 2 (A1)--O -7.492415 15.855327 + 3 (E)--O -5.386221 14.770446 + 4 (E)--O -5.386221 14.770446 + 5 (A1)--O -5.384640 14.782757 + 6 (A1)--O -0.854766 1.452347 + 7 (E)--O -0.516942 1.009144 + 8 (E)--O -0.516942 1.009144 + 9 (A1)--O -0.386903 1.328327 + 10 (E)--V 0.171621 0.771102 + 11 (E)--V 0.171621 0.771102 + 12 (A1)--V 0.176154 0.800903 + 13 (E)--V 0.454495 1.068586 + 14 (E)--V 0.454495 1.068586 + 15 (A1)--V 0.583867 2.053364 + 16 (A1)--V 0.627537 1.340519 + 17 (E)--V 0.634488 1.254667 + 18 (E)--V 0.634488 1.254667 + 19 (E)--V 0.721812 2.344654 + 20 (E)--V 0.721812 2.344654 + 21 (A1)--V 0.782494 2.544090 + 22 (A1)--V 0.875876 1.723264 + 23 (E)--V 1.165396 2.012637 + 24 (E)--V 1.165396 2.012637 + 25 (A2)--V 1.529669 1.907091 + 26 (E)--V 1.607270 1.994863 + 27 (E)--V 1.607270 1.994863 + 28 (E)--V 1.803979 2.220383 + 29 (E)--V 1.803979 2.220383 + 30 (A1)--V 1.911852 2.401657 + 31 (A1)--V 2.281353 3.478354 + 32 (E)--V 2.351218 3.431799 + 33 (E)--V 2.351218 3.431799 + Total kinetic energy from orbitals= 3.423831434837D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3P1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.4220557 + 2,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2 + ,122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.47 + 03439\MP2=-342.6051642\MP3=-342.6293284\PUHF=-342.4703439\PMP2-0=-342. + 6051642\MP4SDQ=-342.6332769\CCSD=-342.6339892\CCSD(T)=-342.6376242\RMS + D=1.519e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ + + + ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND + IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED + AND SO TRANSFORMED IT IS LITERATURE. + + -- JOHN BURROUGHS + Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:04 2019. diff --git a/Ref/Molecules/g09/S2.inp b/Ref/Molecules/g09/S2.inp deleted file mode 100644 index 59cf28d..0000000 --- a/Ref/Molecules/g09/S2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -S -S,1,R - -R=1.91215538 diff --git a/Ref/Molecules/g09/S2.out b/Ref/Molecules/g09/S2.out new file mode 100644 index 0000000..c0dd89e --- /dev/null +++ b/Ref/Molecules/g09/S2.out @@ -0,0 +1,1605 @@ + Entering Gaussian System, Link 0=g09 + Input=S2.inp + Output=S2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40013.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40014. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + S 1 R + Variables: + R 1.91216 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 32 32 + AtmWgt= 31.9720718 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 + Leave Link 101 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.912155 + --------------------------------------------------------------------- + Stoichiometry S2(3) + Framework group D*H[C*(S.S)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.956078 + 2 16 0 0.000000 0.000000 -0.956078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 + Leave Link 202 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 17 alpha electrons 15 beta electrons + nuclear repulsion energy 70.8464211727 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 2.94D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -794.227187652023 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112104. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -795.033334445510 + DIIS: error= 5.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -795.033334445510 IErMin= 1 ErrMin= 5.51D-02 + ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-02 BMatP= 5.53D-02 + IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.279 Goal= None Shift= 0.000 + GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.80D-03 MaxDP=2.42D-02 OVMax= 2.14D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -795.040994249038 Delta-E= -0.007659803529 Rises=F Damp=T + DIIS: error= 2.81D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -795.040994249038 IErMin= 2 ErrMin= 2.81D-02 + ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 5.53D-02 + IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 + Coeff-Com: -0.105D+01 0.205D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.753D+00 0.175D+01 + Gap= 0.273 Goal= None Shift= 0.000 + RMSDP=1.60D-03 MaxDP=1.33D-02 DE=-7.66D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -795.049297134622 Delta-E= -0.008302885584 Rises=F Damp=F + DIIS: error= 9.77D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -795.049297134622 IErMin= 3 ErrMin= 9.77D-04 + ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.45D-02 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 + Coeff-Com: 0.347D+00-0.697D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.344D+00-0.690D+00 0.135D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.18D-04 MaxDP=1.40D-03 DE=-8.30D-03 OVMax= 3.40D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -795.049333977951 Delta-E= -0.000036843328 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -795.049333977951 IErMin= 4 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 1.79D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: 0.107D+00-0.211D+00 0.175D+00 0.929D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.107D+00-0.211D+00 0.175D+00 0.929D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=4.08D-05 MaxDP=3.50D-04 DE=-3.68D-05 OVMax= 2.60D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -795.049335183841 Delta-E= -0.000001205890 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -795.049335183841 IErMin= 5 ErrMin= 3.49D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 7.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00 + Coeff: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=5.41D-06 MaxDP=3.28D-05 DE=-1.21D-06 OVMax= 2.16D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -795.049335219071 Delta-E= -0.000000035230 Rises=F Damp=F + DIIS: error= 5.46D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -795.049335219071 IErMin= 6 ErrMin= 5.46D-06 + ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 3.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01 + Coeff: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.07D-05 DE=-3.52D-08 OVMax= 1.95D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -795.049335220567 Delta-E= -0.000000001496 Rises=F Damp=F + DIIS: error= 8.92D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -795.049335220567 IErMin= 7 ErrMin= 8.92D-07 + ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 9.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01 + Coeff-Com: 0.986D+00 + Coeff: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01 + Coeff: 0.986D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.18D-07 MaxDP=1.96D-06 DE=-1.50D-09 OVMax= 4.88D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -795.049335220594 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -795.049335220594 IErMin= 8 ErrMin= 1.06D-07 + ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01 + Coeff-Com: -0.154D+00 0.117D+01 + Coeff: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01 + Coeff: -0.154D+00 0.117D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=4.81D-07 DE=-2.64D-11 OVMax= 1.14D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -795.049335220595 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.35D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -795.049335220595 IErMin= 9 ErrMin= 2.35D-08 + ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 4.52D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02 + Coeff-Com: 0.154D-01-0.320D+00 0.130D+01 + Coeff: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02 + Coeff: 0.154D-01-0.320D+00 0.130D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=7.61D-09 MaxDP=4.73D-08 DE=-6.82D-13 OVMax= 2.81D-08 + + SCF Done: E(ROHF) = -795.049335221 A.U. after 9 cycles + NFock= 9 Conv=0.76D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.950597607870D+02 PE=-2.034998378113D+03 EE= 3.740428609329D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.50D-04 + Largest core mixing into a valence orbital is 2.33D-04 + Largest valence mixing into a core orbital is 3.87D-04 + Largest core mixing into a valence orbital is 2.73D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 17 NBE= 15 NFC= 10 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.6455210424D-02 + Leave Link 801 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33342875 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 77714 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1533165 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33342875 + LASXX= 4769 LTotXX= 4769 LenRXX= 7869 + LTotAB= 3100 MaxLAS= 55510 LenRXY= 0 + NonZer= 12638 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1505171 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1536687794D-01 E2= -0.3550979504D-01 + alpha-beta T2 = 0.8367463690D-01 E2= -0.1774568986D+00 + beta-beta T2 = 0.2564298636D-01 E2= -0.3749788272D-01 + ANorm= 0.1063070457D+01 + E2 = -0.2569197868D+00 EUMP2 = -0.79530625500735D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.79504933522D+03 E(PMP2)= -0.79530625501D+03 + Leave Link 804 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.22010825D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.4373224D-02 conv= 1.00D-05. + RLE energy= -0.2492167885 + E3= -0.14165813D-01 EROMP3= -0.79532042082D+03 + E4(SDQ)= -0.91074783D-03 ROMP4(SDQ)= -0.79532133157D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24896746 E(Corr)= -795.29830268 + NORM(A)= 0.10586468D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.1150160D-01 conv= 1.00D-05. + RLE energy= -0.2543791295 + DE(Corr)= -0.26291130 E(CORR)= -795.31224653 Delta=-1.39D-02 + NORM(A)= 0.10604431D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.8028755D-01 conv= 1.00D-05. + RLE energy= -0.2628600586 + DE(Corr)= -0.26556032 E(CORR)= -795.31489554 Delta=-2.65D-03 + NORM(A)= 0.10648397D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6340576D-01 conv= 1.00D-05. + RLE energy= -0.2699990248 + DE(Corr)= -0.26783780 E(CORR)= -795.31717302 Delta=-2.28D-03 + NORM(A)= 0.10692794D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.1354444D-02 conv= 1.00D-05. + RLE energy= -0.2709848707 + DE(Corr)= -0.27071780 E(CORR)= -795.32005302 Delta=-2.88D-03 + NORM(A)= 0.10700111D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.5936012D-03 conv= 1.00D-05. + RLE energy= -0.2711306761 + DE(Corr)= -0.27106913 E(CORR)= -795.32040435 Delta=-3.51D-04 + NORM(A)= 0.10701343D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.7939128D-04 conv= 1.00D-05. + RLE energy= -0.2711262397 + DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta=-5.82D-05 + NORM(A)= 0.10701365D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5925651D-04 conv= 1.00D-05. + RLE energy= -0.2711277465 + DE(Corr)= -0.27112789 E(CORR)= -795.32046311 Delta=-5.86D-07 + NORM(A)= 0.10701374D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9915156D-05 conv= 1.00D-05. + RLE energy= -0.2711273537 + DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta= 5.87D-07 + NORM(A)= 0.10701373D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 9.4317468D-06 conv= 1.00D-05. + RLE energy= -0.2711274503 + DE(Corr)= -0.27112743 E(CORR)= -795.32046265 Delta=-1.36D-07 + NORM(A)= 0.10701373D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.7053490D-06 conv= 1.00D-05. + RLE energy= -0.2711274071 + DE(Corr)= -0.27112741 E(CORR)= -795.32046263 Delta= 2.66D-08 + NORM(A)= 0.10701373D+01 + CI/CC converged in 11 iterations to DelEn= 2.66D-08 Conv= 1.00D-07 ErrA1= 2.71D-06 Conv= 1.00D-05 + Largest amplitude= 9.47D-02 + Time for triples= 4.88 seconds. + T4(CCSD)= -0.10414339D-01 + T5(CCSD)= -0.32075947D-04 + CCSD(T)= -0.79533090904D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 9.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534 + Alpha occ. eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813 + Alpha occ. eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989 + Alpha occ. eigenvalues -- -0.36941 -0.36941 + Alpha virt. eigenvalues -- 0.14001 0.46738 0.58423 0.58423 0.62100 + Alpha virt. eigenvalues -- 0.63004 0.65315 0.65315 0.68667 0.68667 + Alpha virt. eigenvalues -- 0.70483 0.70483 0.81654 0.81654 0.88042 + Alpha virt. eigenvalues -- 1.05646 1.09182 1.09182 1.49754 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534 + 1 1 S 1S 0.70800 0.70800 -0.19452 -0.19448 -0.00121 + 2 2S -0.00317 -0.00315 0.73203 0.73244 0.00450 + 3 3S 0.00050 0.00058 0.02334 0.02473 -0.00093 + 4 4S -0.00025 -0.00052 -0.00638 -0.01171 0.00004 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00004 -0.00004 -0.00380 -0.00363 0.70425 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 -0.00001 -0.00085 -0.00117 0.00816 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00001 0.00016 0.00036 0.00321 -0.00048 + 14 8D 0 -0.00002 -0.00001 -0.00034 0.00032 -0.00047 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.70800 -0.70800 -0.19452 0.19448 -0.00121 + 20 2S -0.00317 0.00315 0.73203 -0.73244 0.00450 + 21 3S 0.00050 -0.00058 0.02334 -0.02473 -0.00093 + 22 4S -0.00025 0.00052 -0.00638 0.01171 0.00004 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00004 -0.00004 0.00380 -0.00363 -0.70425 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 -0.00001 0.00085 -0.00117 -0.00816 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00001 0.00016 -0.00036 0.00321 0.00048 + 32 8D 0 -0.00002 0.00001 -0.00034 -0.00032 -0.00047 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O + Eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813 + 1 1 S 1S -0.00110 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00413 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00066 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.00008 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.70467 0.00000 0.00000 0.70468 + 6 5PY 0.00000 0.00000 0.70467 0.70468 0.00000 + 7 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00730 0.00000 0.00000 0.00731 + 9 6PY 0.00000 0.00000 0.00730 0.00731 0.00000 + 10 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.00027 0.00000 0.00000 -0.00020 + 12 7PY 0.00000 0.00000 -0.00027 -0.00020 0.00000 + 13 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00052 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.00020 0.00000 0.00000 -0.00021 + 16 8D-1 0.00000 0.00000 -0.00020 -0.00021 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00110 0.00000 0.00000 0.00000 0.00000 + 20 2S -0.00413 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00066 0.00000 0.00000 0.00000 0.00000 + 22 4S 0.00008 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.70467 0.00000 0.00000 -0.70468 + 24 5PY 0.00000 0.00000 0.70467 -0.70468 0.00000 + 25 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00730 0.00000 0.00000 -0.00731 + 27 6PY 0.00000 0.00000 0.00730 -0.00731 0.00000 + 28 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 -0.00027 0.00000 0.00000 0.00020 + 30 7PY 0.00000 0.00000 -0.00027 0.00020 0.00000 + 31 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00052 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00020 0.00000 0.00000 -0.00021 + 34 8D-1 0.00000 0.00000 0.00020 -0.00021 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989 + 1 1 S 1S 0.05283 0.05607 0.01657 0.00000 0.00000 + 2 2S -0.19351 -0.20741 -0.07184 0.00000 0.00000 + 3 3S 0.33871 0.37006 0.09687 0.00000 0.00000 + 4 4S 0.28385 0.42405 0.25457 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227 + 7 5PZ 0.06416 -0.05044 -0.18563 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.39451 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.39451 + 10 6PZ -0.13123 0.11058 0.42942 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.32710 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.32710 + 13 7PZ -0.03911 0.05563 0.26479 0.00000 0.00000 + 14 8D 0 0.04304 -0.01514 -0.06282 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.05889 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05889 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.05283 -0.05607 0.01657 0.00000 0.00000 + 20 2S -0.19351 0.20741 -0.07184 0.00000 0.00000 + 21 3S 0.33871 -0.37006 0.09687 0.00000 0.00000 + 22 4S 0.28385 -0.42405 0.25457 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227 + 25 5PZ -0.06416 -0.05044 0.18563 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.39451 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.39451 + 28 6PZ 0.13123 0.11058 -0.42942 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.32710 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.32710 + 31 7PZ 0.03911 0.05563 -0.26479 0.00000 0.00000 + 32 8D 0 0.04304 0.01514 -0.06282 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.05889 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.05889 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- -0.36941 -0.36941 0.14001 0.46738 0.58423 + 1 1 S 1S 0.00000 0.00000 -0.02345 0.02501 0.00000 + 2 2S 0.00000 0.00000 0.12157 0.08073 0.00000 + 3 3S 0.00000 0.00000 -0.11485 0.47262 0.00000 + 4 4S 0.00000 0.00000 -0.89230 -0.35050 0.00000 + 5 5PX -0.18987 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.18987 0.00000 0.00000 0.06745 + 7 5PZ 0.00000 0.00000 -0.14142 0.08278 0.00000 + 8 6PX 0.45349 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.45349 0.00000 0.00000 -0.30849 + 10 6PZ 0.00000 0.00000 0.31351 -0.42247 0.00000 + 11 7PX 0.46289 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.46289 0.00000 0.00000 0.38318 + 13 7PZ 0.00000 0.00000 1.08310 0.57156 0.00000 + 14 8D 0 0.00000 0.00000 0.08134 0.38398 0.00000 + 15 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.02980 0.00000 0.00000 0.58739 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.02345 0.02501 0.00000 + 20 2S 0.00000 0.00000 -0.12157 0.08073 0.00000 + 21 3S 0.00000 0.00000 0.11485 0.47262 0.00000 + 22 4S 0.00000 0.00000 0.89230 -0.35050 0.00000 + 23 5PX 0.18987 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.18987 0.00000 0.00000 0.06745 + 25 5PZ 0.00000 0.00000 -0.14142 -0.08278 0.00000 + 26 6PX -0.45349 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 -0.45349 0.00000 0.00000 -0.30849 + 28 6PZ 0.00000 0.00000 0.31351 0.42247 0.00000 + 29 7PX -0.46289 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -0.46289 0.00000 0.00000 0.38318 + 31 7PZ 0.00000 0.00000 1.08310 -0.57156 0.00000 + 32 8D 0 0.00000 0.00000 -0.08134 0.38398 0.00000 + 33 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.02980 0.00000 0.00000 -0.58739 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.58423 0.62100 0.63004 0.65315 0.65315 + 1 1 S 1S 0.00000 -0.06755 -0.02380 0.00000 0.00000 + 2 2S 0.00000 -0.10912 -0.00603 0.00000 0.00000 + 3 3S 0.00000 -1.10023 -0.34269 0.00000 0.00000 + 4 4S 0.00000 1.12739 -0.26796 0.00000 0.00000 + 5 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228 + 7 5PZ 0.00000 0.10711 0.21057 0.00000 0.00000 + 8 6PX -0.30849 0.00000 0.00000 0.82726 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.82726 + 10 6PZ 0.00000 -0.43622 -0.78545 0.00000 0.00000 + 11 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473 + 13 7PZ 0.00000 0.47750 1.14403 0.00000 0.00000 + 14 8D 0 0.00000 -0.01426 -0.24403 0.00000 0.00000 + 15 8D+1 0.58739 0.00000 0.00000 0.25582 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.25582 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 -0.06755 0.02380 0.00000 0.00000 + 20 2S 0.00000 -0.10912 0.00603 0.00000 0.00000 + 21 3S 0.00000 -1.10023 0.34269 0.00000 0.00000 + 22 4S 0.00000 1.12739 0.26796 0.00000 0.00000 + 23 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228 + 25 5PZ 0.00000 -0.10711 0.21057 0.00000 0.00000 + 26 6PX -0.30849 0.00000 0.00000 0.82726 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.82726 + 28 6PZ 0.00000 0.43622 -0.78545 0.00000 0.00000 + 29 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473 + 31 7PZ 0.00000 -0.47750 1.14403 0.00000 0.00000 + 32 8D 0 0.00000 -0.01426 0.24403 0.00000 0.00000 + 33 8D+1 -0.58739 0.00000 0.00000 -0.25582 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.25582 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (DLTU)-- + Eigenvalues -- 0.68667 0.68667 0.70483 0.70483 0.81654 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.21292 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.21292 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.87180 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.87180 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 1.04556 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 1.04556 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.69210 0.72314 + 19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PX -0.21292 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 -0.21292 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.87180 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.87180 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX -1.04556 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -1.04556 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.69210 -0.72314 + 31 32 33 34 35 + (DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.81654 0.88042 1.05646 1.09182 1.09182 + 1 1 S 1S 0.00000 -0.08024 -0.03651 0.00000 0.00000 + 2 2S 0.00000 -0.27084 -0.07772 0.00000 0.00000 + 3 3S 0.00000 -1.52850 -0.63755 0.00000 0.00000 + 4 4S 0.00000 2.85082 0.35716 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01715 + 6 5PY 0.00000 0.00000 0.00000 -0.01715 0.00000 + 7 5PZ 0.00000 -0.10683 -0.14802 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.12789 + 9 6PY 0.00000 0.00000 0.00000 0.12789 0.00000 + 10 6PZ 0.00000 0.41132 0.70464 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.41600 + 12 7PY 0.00000 0.00000 0.00000 -0.41600 0.00000 + 13 7PZ 0.00000 -1.43785 -0.59661 0.00000 0.00000 + 14 8D 0 0.00000 -0.07970 0.54177 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032 + 16 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000 + 17 8D+2 0.72314 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.08024 -0.03651 0.00000 0.00000 + 20 2S 0.00000 0.27084 -0.07772 0.00000 0.00000 + 21 3S 0.00000 1.52850 -0.63755 0.00000 0.00000 + 22 4S 0.00000 -2.85082 0.35716 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.01715 + 24 5PY 0.00000 0.00000 0.00000 0.01715 0.00000 + 25 5PZ 0.00000 -0.10683 0.14802 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.12789 + 27 6PY 0.00000 0.00000 0.00000 -0.12789 0.00000 + 28 6PZ 0.00000 0.41132 -0.70464 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.41600 + 30 7PY 0.00000 0.00000 0.00000 0.41600 0.00000 + 31 7PZ 0.00000 -1.43785 0.59661 0.00000 0.00000 + 32 8D 0 0.00000 0.07970 0.54177 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032 + 34 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000 + 35 8D+2 -0.72314 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 1.49754 + 1 1 S 1S -0.02675 + 2 2S -0.29737 + 3 3S -0.82852 + 4 4S 2.57037 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.12363 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.43174 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -1.38670 + 14 8D 0 1.09574 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 S 1S 0.02675 + 20 2S 0.29737 + 21 3S 0.82852 + 22 4S -2.57037 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.12363 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ -0.43174 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.38670 + 32 8D 0 -1.09574 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08440 + 2 2S -0.31237 1.15802 + 3 3S 0.03167 -0.11406 0.26221 + 4 4S 0.04597 -0.17441 0.27729 0.32537 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05886 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.14377 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14457 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000 + 14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00420 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000 + 20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000 + 21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000 + 22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00639 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.01814 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.03148 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000 + 32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01581 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.05886 + 7 5PZ 0.00000 1.03357 + 8 6PX 0.00000 0.00000 0.36140 + 9 6PY -0.14377 0.00000 0.00000 0.36140 + 10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398 + 11 7PX 0.00000 0.00000 0.33896 0.00000 0.00000 + 12 7PY -0.14457 0.00000 0.00000 0.33896 0.00000 + 13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498 + 14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431 + 15 8D+1 0.00000 0.00000 -0.00972 0.00000 0.00000 + 16 8D-1 0.00420 0.00000 0.00000 -0.00972 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607 + 20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772 + 21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377 + 22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517 + 23 5PX 0.00000 0.00000 0.01814 0.00000 0.00000 + 24 5PY -0.00639 0.00000 0.00000 0.01814 0.00000 + 25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240 + 26 6PX 0.00000 0.00000 -0.05002 0.00000 0.00000 + 27 6PY 0.01814 0.00000 0.00000 -0.05002 0.00000 + 28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939 + 29 7PX 0.00000 0.00000 -0.08087 0.00000 0.00000 + 30 7PY 0.03148 0.00000 0.00000 -0.08087 0.00000 + 31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269 + 32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095 + 33 8D+1 0.00000 0.00000 0.03675 0.00000 0.00000 + 34 8D-1 -0.01581 0.00000 0.00000 0.03675 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.32126 + 12 7PY 0.00000 0.32126 + 13 7PZ 0.00000 0.00000 0.07475 + 14 8D 0 0.00000 0.00000 -0.01916 0.00603 + 15 8D+1 -0.00547 0.00000 0.00000 0.00000 0.00436 + 16 8D-1 0.00000 -0.00547 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000 + 20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000 + 21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000 + 22 4S 0.00000 0.00000 0.03275 0.00265 0.00000 + 23 5PX 0.03148 0.00000 0.00000 0.00000 0.01581 + 24 5PY 0.00000 0.03148 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000 + 26 6PX -0.08087 0.00000 0.00000 0.00000 -0.03675 + 27 6PY 0.00000 -0.08087 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000 + 29 7PX -0.10727 0.00000 0.00000 0.00000 -0.03306 + 30 7PY 0.00000 -0.10727 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000 + 32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000 + 33 8D+1 0.03306 0.00000 0.00000 0.00000 -0.00258 + 34 8D-1 0.00000 0.03306 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00436 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 1.08440 + 20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802 + 21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406 + 22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01581 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.03675 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.03306 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038 + 32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00258 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26221 + 22 4S 0.27729 0.32537 + 23 5PX 0.00000 0.00000 1.05886 + 24 5PY 0.00000 0.00000 0.00000 1.05886 + 25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357 + 26 6PX 0.00000 0.00000 -0.14377 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.14377 0.00000 + 28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236 + 29 7PX 0.00000 0.00000 -0.14457 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.14457 0.00000 + 31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499 + 32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449 + 33 8D+1 0.00000 0.00000 -0.00420 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00420 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.36140 + 27 6PY 0.00000 0.36140 + 28 6PZ 0.00000 0.00000 0.21398 + 29 7PX 0.33896 0.00000 0.00000 0.32126 + 30 7PY 0.00000 0.33896 0.00000 0.00000 0.32126 + 31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000 + 33 8D+1 0.00972 0.00000 0.00000 0.00547 0.00000 + 34 8D-1 0.00000 0.00972 0.00000 0.00000 0.00547 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.07475 + 32 8D 0 0.01916 0.00603 + 33 8D+1 0.00000 0.00000 0.00436 + 34 8D-1 0.00000 0.00000 0.00000 0.00436 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08440 + 2 2S -0.31237 1.15802 + 3 3S 0.03167 -0.11406 0.26221 + 4 4S 0.04597 -0.17441 0.27729 0.32537 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.02281 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05766 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05668 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000 + 14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00986 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000 + 20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000 + 21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000 + 22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.02966 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.06797 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05641 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000 + 32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01015 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.02281 + 7 5PZ 0.00000 1.03357 + 8 6PX 0.00000 0.00000 0.15574 + 9 6PY -0.05766 0.00000 0.00000 0.15574 + 10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398 + 11 7PX 0.00000 0.00000 0.12904 0.00000 0.00000 + 12 7PY -0.05668 0.00000 0.00000 0.12904 0.00000 + 13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498 + 14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431 + 15 8D+1 0.00000 0.00000 -0.02324 0.00000 0.00000 + 16 8D-1 0.00986 0.00000 0.00000 -0.02324 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607 + 20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772 + 21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377 + 22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517 + 23 5PX 0.00000 0.00000 -0.06797 0.00000 0.00000 + 24 5PY 0.02966 0.00000 0.00000 -0.06797 0.00000 + 25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240 + 26 6PX 0.00000 0.00000 0.15563 0.00000 0.00000 + 27 6PY -0.06797 0.00000 0.00000 0.15563 0.00000 + 28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939 + 29 7PX 0.00000 0.00000 0.12904 0.00000 0.00000 + 30 7PY -0.05641 0.00000 0.00000 0.12904 0.00000 + 31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269 + 32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095 + 33 8D+1 0.00000 0.00000 0.02323 0.00000 0.00000 + 34 8D-1 -0.01015 0.00000 0.00000 0.02323 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.10700 + 12 7PY 0.00000 0.10700 + 13 7PZ 0.00000 0.00000 0.07475 + 14 8D 0 0.00000 0.00000 -0.01916 0.00603 + 15 8D+1 -0.01926 0.00000 0.00000 0.00000 0.00347 + 16 8D-1 0.00000 -0.01926 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000 + 20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000 + 21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000 + 22 4S 0.00000 0.00000 0.03275 0.00265 0.00000 + 23 5PX -0.05641 0.00000 0.00000 0.00000 0.01015 + 24 5PY 0.00000 -0.05641 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000 + 26 6PX 0.12904 0.00000 0.00000 0.00000 -0.02323 + 27 6PY 0.00000 0.12904 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000 + 29 7PX 0.10700 0.00000 0.00000 0.00000 -0.01926 + 30 7PY 0.00000 0.10700 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000 + 32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000 + 33 8D+1 0.01926 0.00000 0.00000 0.00000 -0.00347 + 34 8D-1 0.00000 0.01926 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00347 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 1.08440 + 20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802 + 21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406 + 22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01015 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02323 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.01926 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038 + 32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00347 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26221 + 22 4S 0.27729 0.32537 + 23 5PX 0.00000 0.00000 1.02281 + 24 5PY 0.00000 0.00000 0.00000 1.02281 + 25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357 + 26 6PX 0.00000 0.00000 -0.05766 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.05766 0.00000 + 28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236 + 29 7PX 0.00000 0.00000 -0.05668 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.05668 0.00000 + 31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499 + 32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449 + 33 8D+1 0.00000 0.00000 -0.00986 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00986 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.15574 + 27 6PY 0.00000 0.15574 + 28 6PZ 0.00000 0.00000 0.21398 + 29 7PX 0.12904 0.00000 0.00000 0.10700 + 30 7PY 0.00000 0.12904 0.00000 0.00000 0.10700 + 31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000 + 33 8D+1 0.02324 0.00000 0.00000 0.01926 0.00000 + 34 8D-1 0.00000 0.02324 0.00000 0.00000 0.01926 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.07475 + 32 8D 0 0.01916 0.00603 + 33 8D+1 0.00000 0.00000 0.00347 + 34 8D-1 0.00000 0.00000 0.00000 0.00347 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16879 + 2 2S -0.16977 2.31604 + 3 3S -0.00290 -0.03911 0.52443 + 4 4S 0.00399 -0.10360 0.46971 0.65074 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.08167 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06678 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01797 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 + 20 2S 0.00000 0.00000 0.00003 0.00160 0.00000 + 21 3S 0.00000 0.00003 -0.00211 -0.01445 0.00000 + 22 4S -0.00006 0.00160 -0.01445 -0.02478 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00030 0.00032 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00001 -0.00043 0.01183 -0.01028 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00039 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00001 0.00050 0.00706 -0.03546 0.00000 + 32 8D 0 0.00001 -0.00045 0.00523 0.00080 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.08167 + 7 5PZ 0.00000 2.06714 + 8 6PX 0.00000 0.00000 0.51714 + 9 6PY -0.06678 0.00000 0.00000 0.51714 + 10 6PZ 0.00000 -0.05461 0.00000 0.00000 0.42796 + 11 7PX 0.00000 0.00000 0.29241 0.00000 0.00000 + 12 7PY -0.01797 0.00000 0.00000 0.29241 0.00000 + 13 7PZ 0.00000 -0.00982 0.00000 0.00000 0.15618 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00001 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00043 + 21 3S 0.00000 -0.00030 0.00000 0.00000 0.01183 + 22 4S 0.00000 0.00032 0.00000 0.00000 -0.01028 + 23 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00242 + 26 6PX 0.00000 0.00000 0.00425 0.00000 0.00000 + 27 6PY -0.00008 0.00000 0.00000 0.00425 0.00000 + 28 6PZ 0.00000 -0.00242 0.00000 0.00000 0.08039 + 29 7PX 0.00000 0.00000 0.00724 0.00000 0.00000 + 30 7PY -0.00039 0.00000 0.00000 0.00724 0.00000 + 31 7PZ 0.00000 -0.00381 0.00000 0.00000 0.06258 + 32 8D 0 0.00000 -0.00090 0.00000 0.00000 0.01613 + 33 8D+1 0.00000 0.00000 0.00631 0.00000 0.00000 + 34 8D-1 -0.00018 0.00000 0.00000 0.00631 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.42826 + 12 7PY 0.00000 0.42826 + 13 7PZ 0.00000 0.00000 0.14950 + 14 8D 0 0.00000 0.00000 0.00000 0.01206 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00782 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 0.00050 -0.00045 0.00000 + 21 3S 0.00000 0.00000 0.00706 0.00523 0.00000 + 22 4S 0.00000 0.00000 -0.03546 0.00080 0.00000 + 23 5PX -0.00039 0.00000 0.00000 0.00000 -0.00018 + 24 5PY 0.00000 -0.00039 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00381 -0.00090 0.00000 + 26 6PX 0.00724 0.00000 0.00000 0.00000 0.00631 + 27 6PY 0.00000 0.00724 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06258 0.01613 0.00000 + 29 7PX -0.00011 0.00000 0.00000 0.00000 0.00923 + 30 7PY 0.00000 -0.00011 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.04580 0.00299 0.00000 + 32 8D 0 0.00000 0.00000 0.00299 0.00278 0.00000 + 33 8D+1 0.00923 0.00000 0.00000 0.00000 0.00139 + 34 8D-1 0.00000 0.00923 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00782 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 2.16879 + 20 2S 0.00000 0.00000 0.00000 -0.16977 2.31604 + 21 3S 0.00000 0.00000 0.00000 -0.00290 -0.03911 + 22 4S 0.00000 0.00000 0.00000 0.00399 -0.10360 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00631 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00923 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00139 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.52443 + 22 4S 0.46971 0.65074 + 23 5PX 0.00000 0.00000 2.08167 + 24 5PY 0.00000 0.00000 0.00000 2.08167 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06714 + 26 6PX 0.00000 0.00000 -0.06678 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.06678 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05461 + 29 7PX 0.00000 0.00000 -0.01797 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.01797 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00982 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.51714 + 27 6PY 0.00000 0.51714 + 28 6PZ 0.00000 0.00000 0.42796 + 29 7PX 0.29241 0.00000 0.00000 0.42826 + 30 7PY 0.00000 0.29241 0.00000 0.00000 0.42826 + 31 7PZ 0.00000 0.00000 0.15618 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.14950 + 32 8D 0 0.00000 0.01206 + 33 8D+1 0.00000 0.00000 0.00782 + 34 8D-1 0.00000 0.00000 0.00000 0.00782 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00481 1.00241 1.00241 0.00000 + 3 3S 0.95943 0.47971 0.47971 0.00000 + 4 4S 0.93853 0.46927 0.46927 0.00000 + 5 5PX 1.99627 0.99870 0.99757 0.00114 + 6 5PY 1.99627 0.99870 0.99757 0.00114 + 7 5PZ 1.99561 0.99781 0.99781 0.00000 + 8 6PX 0.76048 0.51525 0.24523 0.27002 + 9 6PY 0.76048 0.51525 0.24523 0.27002 + 10 6PZ 0.68734 0.34367 0.34367 0.00000 + 11 7PX 0.71867 0.47151 0.24716 0.22435 + 12 7PY 0.71867 0.47151 0.24716 0.22435 + 13 7PZ 0.37553 0.18777 0.18777 0.00000 + 14 8D 0 0.03866 0.01933 0.01933 0.00000 + 15 8D+1 0.02458 0.01454 0.01004 0.00450 + 16 8D-1 0.02458 0.01454 0.01004 0.00450 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 2.00008 1.00004 1.00004 0.00000 + 20 2S 2.00481 1.00241 1.00241 0.00000 + 21 3S 0.95943 0.47971 0.47971 0.00000 + 22 4S 0.93853 0.46927 0.46927 0.00000 + 23 5PX 1.99627 0.99870 0.99757 0.00114 + 24 5PY 1.99627 0.99870 0.99757 0.00114 + 25 5PZ 1.99561 0.99781 0.99781 0.00000 + 26 6PX 0.76048 0.51525 0.24523 0.27002 + 27 6PY 0.76048 0.51525 0.24523 0.27002 + 28 6PZ 0.68734 0.34367 0.34367 0.00000 + 29 7PX 0.71867 0.47151 0.24716 0.22435 + 30 7PY 0.71867 0.47151 0.24716 0.22435 + 31 7PZ 0.37553 0.18777 0.18777 0.00000 + 32 8D 0 0.03866 0.01933 0.01933 0.00000 + 33 8D+1 0.02458 0.01454 0.01004 0.00450 + 34 8D-1 0.02458 0.01454 0.01004 0.00450 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 S 15.717218 0.282782 + 2 S 0.282782 15.717218 + Atomic-Atomic Spin Densities. + 1 2 + 1 S 1.292785 -0.292785 + 2 S -0.292785 1.292785 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Electronic spatial extent (au): = 161.4108 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.1257 YY= -26.1257 ZZ= -24.3545 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5904 YY= -0.5904 ZZ= 1.1807 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.3911 YYYY= -33.3911 ZZZZ= -160.3092 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.1304 XXZZ= -34.7460 YYZZ= -34.7460 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.084642117266D+01 E-N=-2.034998378008D+03 KE= 7.950597607870D+02 + Symmetry AG KE= 3.237137043854D+02 + Symmetry B1G KE= 7.086717772671D-35 + Symmetry B2G KE= 3.718507251581D+01 + Symmetry B3G KE= 3.718507251581D+01 + Symmetry AU KE= 2.036769073977D-34 + Symmetry B1U KE= 3.201680987947D+02 + Symmetry B2U KE= 3.840390628764D+01 + Symmetry B3U KE= 3.840390628764D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -92.019494 121.178267 + 2 (SGU)--O -92.019492 121.179156 + 3 (SGG)--O -9.020631 18.716218 + 4 (SGU)--O -9.020376 18.714863 + 5 (SGG)--O -6.705341 17.573543 + 6 (SGU)--O -6.705341 17.591748 + 7 (PIU)--O -6.705274 17.592992 + 8 (PIU)--O -6.705274 17.592992 + 9 (PIG)--O -6.698986 17.593822 + 10 (PIG)--O -6.698132 17.593822 + 11 (SGG)--O -1.112559 2.299728 + 12 (SGU)--O -0.861697 2.598283 + 13 (SGG)--O -0.535267 2.089097 + 14 (PIU)--O -0.529888 1.608961 + 15 (PIU)--O -0.529888 1.608961 + 16 (PIG)--O -0.369411 1.997428 + 17 (PIG)--O -0.369411 1.997428 + 18 (SGU)--V 0.140013 1.891049 + 19 (SGG)--V 0.467376 1.444537 + 20 (PIU)--V 0.584232 1.538822 + 21 (PIU)--V 0.584232 1.538822 + 22 (SGG)--V 0.621002 2.849659 + 23 (SGU)--V 0.630042 2.985076 + 24 (PIU)--V 0.653150 2.872569 + 25 (PIU)--V 0.653150 2.872569 + 26 (PIG)--V 0.686668 2.771834 + 27 (PIG)--V 0.686668 2.771834 + 28 (DLTG)--V 0.704834 1.613587 + 29 (DLTG)--V 0.704834 1.613587 + 30 (DLTU)--V 0.816537 1.745183 + 31 (DLTU)--V 0.816537 1.745183 + 32 (SGU)--V 0.880425 3.219548 + 33 (SGG)--V 1.056465 2.998136 + 34 (PIG)--V 1.091822 2.047460 + 35 (PIG)--V 1.091822 2.047460 + 36 (SGU)--V 1.497536 3.040074 + Total kinetic energy from orbitals= 7.990546172371D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.028050 1.028050 -2.056101 + 2 Atom 1.028050 1.028050 -2.056101 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0000 0.0000 + Bcc 1.0281 42.149 15.040 14.059 0.0000 1.0000 0.0000 + + Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0087 0.0000 + Bcc 1.0281 42.149 15.040 14.059 -0.0087 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S2(3)\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Ver + sion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0493352\MP2=-795.306255\MP3= + -795.3204208\PUHF=-795.0493352\PMP2-0=-795.306255\MP4SDQ=-795.3213316\ + CCSD=-795.3204626\CCSD(T)=-795.330909\RMSD=7.605e-09\PG=D*H [C*(S1.S1) + ]\\@ + + + THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED + IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. + ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE + DETERMINED TO MAKE THEM OTHERWISE. + + -- F. SCOTT FITZGERALD + Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:27 2019. diff --git a/Ref/Molecules/g09/SO.inp b/Ref/Molecules/g09/SO.inp deleted file mode 100644 index cf70795..0000000 --- a/Ref/Molecules/g09/SO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -O -S,1,OS - -OS=1.49681906 diff --git a/Ref/Molecules/g09/SO.out b/Ref/Molecules/g09/SO.out new file mode 100644 index 0000000..8bb47b0 --- /dev/null +++ b/Ref/Molecules/g09/SO.out @@ -0,0 +1,1473 @@ + Entering Gaussian System, Link 0=g09 + Input=SO.inp + Output=SO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40016.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40017. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:27 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + S 1 OS + Variables: + OS 1.49682 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 32 + AtmWgt= 15.9949146 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 16.0000000 + Leave Link 101 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.496819 + --------------------------------------------------------------------- + Stoichiometry OS(3) + Framework group C*V[C*(OS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 -0.997879 + 2 16 0 0.000000 0.000000 0.498940 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 + Leave Link 202 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.885718729256 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.885718729256 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.885718729256 + 0.1185000000D+01 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.942859364628 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.942859364628 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.942859364628 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.942859364628 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.942859364628 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.942859364628 + 0.4790000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 11 beta electrons + nuclear repulsion energy 45.2524186187 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.45D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -471.923506441399 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014010. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -472.240329005164 + DIIS: error= 6.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -472.240329005164 IErMin= 1 ErrMin= 6.06D-02 + ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 1.49D-01 + IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.326 Goal= None Shift= 0.000 + GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.45D-02 MaxDP=1.75D-01 OVMax= 1.22D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -472.264675549316 Delta-E= -0.024346544152 Rises=F Damp=T + DIIS: error= 3.00D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -472.264675549316 IErMin= 2 ErrMin= 3.00D-02 + ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 1.49D-01 + IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01 + Coeff-Com: 0.130D+00 0.870D+00 + Coeff-En: 0.283D+00 0.717D+00 + Coeff: 0.176D+00 0.824D+00 + Gap= 0.318 Goal= None Shift= 0.000 + RMSDP=3.13D-03 MaxDP=3.70D-02 DE=-2.43D-02 OVMax= 6.28D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -472.328925178258 Delta-E= -0.064249628942 Rises=F Damp=F + DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -472.328925178258 IErMin= 3 ErrMin= 1.03D-02 + ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 2.27D-02 + IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 + Coeff-Com: -0.111D+00 0.193D+00 0.918D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.999D-01 0.173D+00 0.927D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.54D-03 MaxDP=1.51D-02 DE=-6.42D-02 OVMax= 9.94D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -472.332365968985 Delta-E= -0.003440790727 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -472.332365968985 IErMin= 4 ErrMin= 1.51D-03 + ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 3.52D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 + Coeff-Com: 0.340D-01-0.567D-01-0.162D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.335D-01-0.558D-01-0.159D+00 0.118D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.40D-04 MaxDP=3.05D-03 DE=-3.44D-03 OVMax= 2.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -472.332464030405 Delta-E= -0.000098061420 Rises=F Damp=F + DIIS: error= 7.95D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -472.332464030405 IErMin= 5 ErrMin= 7.95D-04 + ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 7.34D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 + Coeff-Com: -0.884D-03-0.190D-02 0.860D-01-0.287D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.877D-03-0.188D-02 0.854D-01-0.285D+00 0.120D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.52D-04 MaxDP=1.58D-03 DE=-9.81D-05 OVMax= 2.04D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -472.332497494252 Delta-E= -0.000033463847 Rises=F Damp=F + DIIS: error= 4.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -472.332497494252 IErMin= 6 ErrMin= 4.18D-04 + ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 3.08D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 + Coeff-Com: 0.232D-02-0.421D-02 0.765D-02-0.263D-01-0.467D+00 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.231D-02-0.419D-02 0.761D-02-0.262D-01-0.465D+00 0.149D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.29D-04 MaxDP=1.15D-03 DE=-3.35D-05 OVMax= 1.49D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -472.332511248979 Delta-E= -0.000013754727 Rises=F Damp=F + DIIS: error= 2.83D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -472.332511248979 IErMin= 7 ErrMin= 2.83D-04 + ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 8.26D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 + Coeff-Com: 0.243D-02-0.419D-02 0.278D-02 0.222D-01-0.243D+00-0.304D-01 + Coeff-Com: 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.243D-02-0.417D-02 0.277D-02 0.221D-01-0.242D+00-0.303D-01 + Coeff: 0.125D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=8.89D-05 MaxDP=7.11D-04 DE=-1.38D-05 OVMax= 9.51D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -472.332516780029 Delta-E= -0.000005531050 Rises=F Damp=F + DIIS: error= 1.76D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -472.332516780029 IErMin= 8 ErrMin= 1.76D-04 + ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 4.18D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 + Coeff-Com: 0.115D-02-0.251D-02 0.442D-02 0.190D-02 0.746D-02-0.895D-01 + Coeff-Com: -0.270D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.115D-02-0.250D-02 0.441D-02 0.190D-02 0.745D-02-0.893D-01 + Coeff: -0.269D+00 0.135D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=5.04D-05 MaxDP=3.72D-04 DE=-5.53D-06 OVMax= 5.09D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -472.332518374163 Delta-E= -0.000001594134 Rises=F Damp=F + DIIS: error= 7.92D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -472.332518374163 IErMin= 9 ErrMin= 7.92D-05 + ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00 + Coeff-Com: 0.657D-01-0.936D+00 0.180D+01 + Coeff: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00 + Coeff: 0.657D-01-0.936D+00 0.180D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=2.73D-05 MaxDP=1.93D-04 DE=-1.59D-06 OVMax= 2.56D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -472.332518687359 Delta-E= -0.000000313196 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -472.332518687359 IErMin=10 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01 + Coeff-Com: 0.184D-01 0.551D-01-0.304D+00 0.124D+01 + Coeff: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01 + Coeff: 0.184D-01 0.551D-01-0.304D+00 0.124D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=4.16D-06 MaxDP=2.99D-05 DE=-3.13D-07 OVMax= 3.75D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -472.332518694030 Delta-E= -0.000000006671 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -472.332518694030 IErMin=11 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03 + Coeff-Com: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01 + Coeff: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03 + Coeff: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=3.35D-06 DE=-6.67D-09 OVMax= 2.97D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -472.332518694087 Delta-E= -0.000000000056 Rises=F Damp=F + DIIS: error= 9.65D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -472.332518694087 IErMin=12 ErrMin= 9.65D-08 + ErrMax= 9.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 6.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04 + Coeff-Com: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01 + Coeff: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04 + Coeff: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=1.64D-07 DE=-5.64D-11 OVMax= 7.39D-08 + + Cycle 13 Pass 1 IDiag 1: + E= -472.332518694087 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.15D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -472.332518694087 IErMin=13 ErrMin= 1.15D-08 + ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 3.29D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05 + Coeff-Com: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05 + Coeff: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00 + Coeff: 0.113D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=8.27D-09 MaxDP=6.09D-08 DE= 0.00D+00 OVMax= 8.24D-08 + + SCF Done: E(ROHF) = -472.332518694 A.U. after 13 cycles + NFock= 13 Conv=0.83D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 4.722872972065D+02 PE=-1.214705133923D+03 EE= 2.248328994038D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.12D-04 + Largest core mixing into a valence orbital is 1.72D-04 + Largest valence mixing into a core orbital is 3.53D-04 + Largest core mixing into a valence orbital is 1.98D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.8185998388D-02 + Leave Link 801 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33357441 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116480 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33357441 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 6190 MaxLAS= 77350 LenRXY= 6190 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804436 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1257873526D-01 E2= -0.4142105991D-01 + alpha-beta T2 = 0.7497156267D-01 E2= -0.2187862405D+00 + beta-beta T2 = 0.2523391860D-01 E2= -0.5073850566D-01 + ANorm= 0.1057431396D+01 + E2 = -0.3191318045D+00 EUMP2 = -0.47265165049858D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.47233251869D+03 E(PMP2)= -0.47265165050D+03 + Leave Link 804 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.21915433D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1406265D-02 conv= 1.00D-05. + RLE energy= -0.3137526973 + E3= 0.75589422D-02 EROMP3= -0.47264409156D+03 + E4(SDQ)= -0.10870373D-01 ROMP4(SDQ)= -0.47265496193D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31365126 E(Corr)= -472.64616996 + NORM(A)= 0.10547726D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.0456415D-01 conv= 1.00D-05. + RLE energy= -0.3120606275 + DE(Corr)= -0.30543053 E(CORR)= -472.63794923 Delta= 8.22D-03 + NORM(A)= 0.10537869D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9420128D-01 conv= 1.00D-05. + RLE energy= -0.3159886633 + DE(Corr)= -0.30825949 E(CORR)= -472.64077818 Delta=-2.83D-03 + NORM(A)= 0.10560361D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.3930176D-01 conv= 1.00D-05. + RLE energy= -0.3198652775 + DE(Corr)= -0.31244460 E(CORR)= -472.64496329 Delta=-4.19D-03 + NORM(A)= 0.10626449D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.9251226D-02 conv= 1.00D-05. + RLE energy= -0.3193925178 + DE(Corr)= -0.32106016 E(CORR)= -472.65357886 Delta=-8.62D-03 + NORM(A)= 0.10616417D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.4514226D-03 conv= 1.00D-05. + RLE energy= -0.3194042130 + DE(Corr)= -0.31920002 E(CORR)= -472.65171872 Delta= 1.86D-03 + NORM(A)= 0.10621030D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.2937427D-03 conv= 1.00D-05. + RLE energy= -0.3193750304 + DE(Corr)= -0.31939067 E(CORR)= -472.65190937 Delta=-1.91D-04 + NORM(A)= 0.10621493D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.4945236D-04 conv= 1.00D-05. + RLE energy= -0.3193884114 + DE(Corr)= -0.31939282 E(CORR)= -472.65191152 Delta=-2.15D-06 + NORM(A)= 0.10621599D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.4208449D-04 conv= 1.00D-05. + RLE energy= -0.3193863140 + DE(Corr)= -0.31938502 E(CORR)= -472.65190372 Delta= 7.80D-06 + NORM(A)= 0.10621600D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.7050103D-05 conv= 1.00D-05. + RLE energy= -0.3193871493 + DE(Corr)= -0.31938667 E(CORR)= -472.65190536 Delta=-1.64D-06 + NORM(A)= 0.10621605D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.0020394D-05 conv= 1.00D-05. + RLE energy= -0.3193868892 + DE(Corr)= -0.31938670 E(CORR)= -472.65190540 Delta=-3.69D-08 + NORM(A)= 0.10621608D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0631766D-05 conv= 1.00D-05. + RLE energy= -0.3193870442 + DE(Corr)= -0.31938706 E(CORR)= -472.65190575 Delta=-3.52D-07 + NORM(A)= 0.10621609D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9572811D-06 conv= 1.00D-05. + RLE energy= -0.3193870376 + DE(Corr)= -0.31938701 E(CORR)= -472.65190570 Delta= 4.83D-08 + NORM(A)= 0.10621610D+01 + CI/CC converged in 13 iterations to DelEn= 4.83D-08 Conv= 1.00D-07 ErrA1= 3.96D-06 Conv= 1.00D-05 + Largest amplitude= 8.96D-02 + Time for triples= 6.85 seconds. + T4(CCSD)= -0.11229554D-01 + T5(CCSD)= 0.63778344D-03 + CCSD(T)= -0.47266249747D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 10.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214 + Alpha occ. eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011 + Alpha occ. eigenvalues -- -0.62497 -0.40907 -0.40907 + Alpha virt. eigenvalues -- 0.17817 0.60553 0.61692 0.61692 0.69107 + Alpha virt. eigenvalues -- 0.71812 0.71812 0.80027 0.80027 1.01015 + Alpha virt. eigenvalues -- 1.23873 1.23873 1.41232 1.91575 2.88400 + Alpha virt. eigenvalues -- 2.88400 3.05176 3.05176 3.56685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214 + 1 1 O 1S 0.00001 0.99726 -0.00014 0.00051 0.00000 + 2 2S 0.00001 0.01504 0.00039 -0.00081 0.00000 + 3 3S -0.00005 -0.00484 -0.00091 0.00036 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00011 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00002 0.00153 0.00007 -0.00109 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00012 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00008 -0.00162 -0.00169 0.00039 0.00000 + 10 6D 0 -0.00005 -0.00009 -0.00056 -0.00050 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 1.00126 0.00000 -0.27510 -0.00187 0.00000 + 16 2S -0.00450 -0.00004 1.03522 0.00697 0.00000 + 17 3S 0.00073 -0.00007 0.03295 -0.00127 0.00000 + 18 4S -0.00033 0.00179 -0.00872 -0.00017 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.99658 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ -0.00006 0.00001 -0.00593 0.99619 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.01026 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6PZ -0.00003 -0.00042 -0.00199 0.01137 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 -0.00029 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 7PZ -0.00002 -0.00123 -0.00013 -0.00035 0.00000 + 28 8D 0 0.00003 0.00017 0.00103 -0.00084 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011 + 1 1 O 1S 0.00000 -0.19511 0.10605 0.04174 0.00000 + 2 2S 0.00000 0.41727 -0.23287 -0.09097 0.00000 + 3 3S 0.00000 0.42328 -0.34586 -0.17902 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00011 0.00000 0.00000 0.00000 0.49043 + 6 4PZ 0.00000 0.12239 0.22167 0.46065 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.00012 0.00000 0.00000 0.00000 0.35120 + 9 5PZ 0.00000 0.04962 0.11581 0.30894 0.00000 + 10 6D 0 0.00000 0.01706 0.01348 0.02299 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00010 0.00000 0.00000 0.00000 0.02874 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.03340 0.06886 -0.02069 0.00000 + 16 2S 0.00000 -0.11997 -0.24504 0.09381 0.00000 + 17 3S 0.00000 0.21019 0.46958 -0.11178 0.00000 + 18 4S 0.00000 0.11021 0.42795 -0.35737 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.99658 0.00000 0.00000 0.00000 -0.15087 + 21 5PZ 0.00000 0.07991 -0.02291 0.18415 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.01026 0.00000 0.00000 0.00000 0.34332 + 24 6PZ 0.00000 -0.14941 0.04625 -0.42462 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY -0.00029 0.00000 0.00000 0.00000 0.24664 + 27 7PZ 0.00000 -0.01758 0.05747 -0.16065 0.00000 + 28 8D 0 0.00000 0.05780 -0.00051 0.07564 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 -0.00026 0.00000 0.00000 0.00000 -0.07362 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.62497 -0.40907 -0.40907 0.17817 0.60553 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.07528 0.01268 + 2 2S 0.00000 0.00000 0.00000 0.08802 -0.03894 + 3 3S 0.00000 0.00000 0.00000 0.86392 -0.23095 + 4 4PX 0.49043 0.00000 -0.41309 0.00000 0.00000 + 5 4PY 0.00000 -0.41309 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.27687 0.07502 + 7 5PX 0.35120 0.00000 -0.36772 0.00000 0.00000 + 8 5PY 0.00000 -0.36772 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.50218 -0.09957 + 10 6D 0 0.00000 0.00000 0.00000 0.00986 -0.02809 + 11 6D+1 0.02874 0.00000 -0.00509 0.00000 0.00000 + 12 6D-1 0.00000 -0.00509 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 -0.01543 -0.10499 + 16 2S 0.00000 0.00000 0.00000 0.10903 -0.21217 + 17 3S 0.00000 0.00000 0.00000 -0.03204 -1.77629 + 18 4S 0.00000 0.00000 0.00000 -0.74184 1.96227 + 19 5PX -0.15087 0.00000 -0.21791 0.00000 0.00000 + 20 5PY 0.00000 -0.21791 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 -0.11073 0.09057 + 22 6PX 0.34332 0.00000 0.53583 0.00000 0.00000 + 23 6PY 0.00000 0.53583 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.23373 -0.36532 + 25 7PX 0.24664 0.00000 0.48582 0.00000 0.00000 + 26 7PY 0.00000 0.48582 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 1.14683 0.17609 + 28 8D 0 0.00000 0.00000 0.00000 0.17554 -0.07295 + 29 8D+1 -0.07362 0.00000 0.07844 0.00000 0.00000 + 30 8D-1 0.00000 0.07844 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.61692 0.61692 0.69107 0.71812 0.71812 + 1 1 O 1S 0.00000 0.00000 -0.00610 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.09203 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.77499 0.00000 0.00000 + 4 4PX 0.00744 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00744 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.32829 0.00000 0.00000 + 7 5PX -0.09976 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.09976 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.16613 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.06828 0.00000 0.00000 + 11 6D+1 -0.03025 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.03025 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.02554 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.02554 + 15 2 S 1S 0.00000 0.00000 0.03478 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.08246 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.59918 0.00000 0.00000 + 18 4S 0.00000 0.00000 -0.88419 0.00000 0.00000 + 19 5PX 0.29391 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.29391 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.29162 0.00000 0.00000 + 22 6PX -1.19091 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 -1.19091 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 -1.11431 0.00000 0.00000 + 25 7PX 1.20389 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 1.20389 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 1.34306 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 -0.36617 0.00000 0.00000 + 29 8D+1 0.17455 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.17455 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.99850 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.99850 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.80027 0.80027 1.01015 1.23873 1.23873 + 1 1 O 1S 0.00000 0.00000 -0.09354 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.31541 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.80833 0.00000 0.00000 + 4 4PX 0.32497 0.00000 0.00000 0.00000 -0.91764 + 5 4PY 0.00000 0.32497 0.00000 -0.91764 0.00000 + 6 4PZ 0.00000 0.00000 -0.28370 0.00000 0.00000 + 7 5PX 0.12142 0.00000 0.00000 0.00000 1.23642 + 8 5PY 0.00000 0.12142 0.00000 1.23642 0.00000 + 9 5PZ 0.00000 0.00000 1.46129 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.02129 0.00000 0.00000 + 11 6D+1 -0.04602 0.00000 0.00000 0.00000 -0.05713 + 12 6D-1 0.00000 -0.04602 0.00000 -0.05713 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.01035 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.03529 0.00000 0.00000 + 17 3S 0.00000 0.00000 -0.10385 0.00000 0.00000 + 18 4S 0.00000 0.00000 -0.94548 0.00000 0.00000 + 19 5PX -0.05236 0.00000 0.00000 0.00000 -0.00692 + 20 5PY 0.00000 -0.05236 0.00000 -0.00692 0.00000 + 21 5PZ 0.00000 0.00000 -0.13408 0.00000 0.00000 + 22 6PX 0.23107 0.00000 0.00000 0.00000 0.03727 + 23 6PY 0.00000 0.23107 0.00000 0.03727 0.00000 + 24 6PZ 0.00000 0.00000 0.69508 0.00000 0.00000 + 25 7PX -0.31230 0.00000 0.00000 0.00000 -0.39353 + 26 7PY 0.00000 -0.31230 0.00000 -0.39353 0.00000 + 27 7PZ 0.00000 0.00000 0.42064 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 -0.90635 0.00000 0.00000 + 29 8D+1 0.97666 0.00000 0.00000 0.00000 0.33058 + 30 8D-1 0.00000 0.97666 0.00000 0.33058 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.41232 1.91575 2.88400 2.88400 3.05176 + 1 1 O 1S -0.02809 0.00622 0.00000 0.00000 0.00000 + 2 2S 0.05304 -1.82514 0.00000 0.00000 0.00000 + 3 3S 0.51920 3.07701 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08028 + 6 4PZ 0.94169 -0.08752 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.20832 + 9 5PZ -0.60001 1.06740 0.00000 0.00000 0.00000 + 10 6D 0 0.03002 -0.17678 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 1.02964 + 13 6D+2 0.00000 0.00000 1.00074 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00074 0.00000 + 15 2 S 1S 0.01113 0.00644 0.00000 0.00000 0.00000 + 16 2S 0.13233 0.09609 0.00000 0.00000 0.00000 + 17 3S 0.37545 0.21033 0.00000 0.00000 0.00000 + 18 4S -0.46930 -1.51690 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.03316 + 21 5PZ -0.05523 -0.04396 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.10203 + 24 6PZ 0.02845 0.38852 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.09418 + 27 7PZ 0.34738 1.00831 0.00000 0.00000 0.00000 + 28 8D 0 -0.80051 -0.45080 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.32675 + 31 8D+2 0.00000 0.00000 -0.07167 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 -0.07167 0.00000 + 31 32 + V V + Eigenvalues -- 3.05176 3.56685 + 1 1 O 1S 0.00000 -0.03681 + 2 2S 0.00000 -0.68090 + 3 3S 0.00000 1.63808 + 4 4PX -0.08028 0.00000 + 5 4PY 0.00000 0.00000 + 6 4PZ 0.00000 -0.02852 + 7 5PX 0.20832 0.00000 + 8 5PY 0.00000 0.00000 + 9 5PZ 0.00000 0.98787 + 10 6D 0 0.00000 1.12456 + 11 6D+1 1.02964 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 + 15 2 S 1S 0.00000 -0.02550 + 16 2S 0.00000 0.03879 + 17 3S 0.00000 -0.33130 + 18 4S 0.00000 -0.75455 + 19 5PX 0.03316 0.00000 + 20 5PY 0.00000 0.00000 + 21 5PZ 0.00000 -0.15125 + 22 6PX -0.10203 0.00000 + 23 6PY 0.00000 0.00000 + 24 6PZ 0.00000 0.81131 + 25 7PX -0.09418 0.00000 + 26 7PY 0.00000 0.00000 + 27 7PZ 0.00000 0.40476 + 28 8D 0 0.00000 -0.60155 + 29 8D+1 0.32675 0.00000 + 30 8D-1 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04559 + 2 2S -0.09491 0.23685 + 3 3S -0.13157 0.27338 0.33086 + 4 4PX 0.00000 0.00000 0.00000 0.41117 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41117 + 6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32414 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32414 + 9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000 + 10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01620 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01620 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S -0.00004 -0.00031 -0.00577 0.00000 0.00000 + 16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000 + 17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000 + 18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.01614 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.01614 + 21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.05297 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05297 + 24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.07973 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.07973 + 27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000 + 28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.06851 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.06851 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.27632 + 7 5PX 0.00000 0.25856 + 8 5PY 0.00000 0.00000 0.25856 + 9 5PZ 0.17406 0.00000 0.00000 0.11133 + 10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100 + 11 6D+1 0.00000 0.01196 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01196 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00978 0.00000 0.00000 0.00363 0.00112 + 16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377 + 17 3S 0.07833 0.00000 0.00000 0.03023 0.00733 + 18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056 + 19 5PX 0.00000 0.02703 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.02703 0.00000 0.00000 + 21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480 + 22 6PX 0.00000 -0.07646 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.07646 0.00000 0.00000 + 24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169 + 25 7PX 0.00000 -0.09203 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.09203 0.00000 0.00000 + 27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322 + 28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272 + 29 8D+1 0.00000 -0.05470 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.05470 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00085 + 12 6D-1 0.00000 0.00085 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08449 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03333 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04261 + 19 5PX -0.00313 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00313 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301 + 22 6PX 0.00714 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00714 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748 + 25 7PX 0.00461 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00461 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008 + 29 8D+1 -0.00252 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00252 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.15499 + 17 3S -0.11667 0.27827 + 18 4S -0.16064 0.26378 0.32308 + 19 5PX 0.00000 0.00000 0.00000 1.06342 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.06342 + 21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.15833 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.15833 + 24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.14336 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.14336 + 27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000 + 28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.00624 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00624 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.03326 + 22 6PX 0.00000 0.40509 + 23 6PY 0.00000 0.00000 0.40509 + 24 6PZ -0.07985 0.00000 0.00000 0.20490 + 25 7PX 0.00000 0.34499 0.00000 0.00000 0.29686 + 26 7PY 0.00000 0.00000 0.34499 0.00000 0.00000 + 27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000 + 28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000 + 29 8D+1 0.00000 0.01675 0.00000 0.00000 0.01995 + 30 8D-1 0.00000 0.00000 0.01675 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.29686 + 27 7PZ 0.00000 0.02942 + 28 8D 0 0.00000 -0.01320 0.00906 + 29 8D+1 0.00000 0.00000 0.00000 0.01157 + 30 8D-1 0.01995 0.00000 0.00000 0.00000 0.01157 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04559 + 2 2S -0.09491 0.23685 + 3 3S -0.13157 0.27338 0.33086 + 4 4PX 0.00000 0.00000 0.00000 0.24052 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.24052 + 6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.17224 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.17224 + 9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000 + 10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01409 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01409 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S -0.00004 -0.00031 -0.00577 0.00000 0.00000 + 16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000 + 17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000 + 18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.07388 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.07388 + 21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.16837 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.16837 + 24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.12096 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.12096 + 27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000 + 28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.03611 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.03611 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.27632 + 7 5PX 0.00000 0.12334 + 8 5PY 0.00000 0.00000 0.12334 + 9 5PZ 0.17406 0.00000 0.00000 0.11133 + 10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100 + 11 6D+1 0.00000 0.01009 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01009 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00978 0.00000 0.00000 0.00363 0.00112 + 16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377 + 17 3S 0.07833 0.00000 0.00000 0.03023 0.00733 + 18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056 + 19 5PX 0.00000 -0.05310 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.05310 0.00000 0.00000 + 21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480 + 22 6PX 0.00000 0.12057 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.12057 0.00000 0.00000 + 24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169 + 25 7PX 0.00000 0.08662 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.08662 0.00000 0.00000 + 27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322 + 28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272 + 29 8D+1 0.00000 -0.02586 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.02586 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00083 + 12 6D-1 0.00000 0.00083 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08449 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03333 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04261 + 19 5PX -0.00424 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00424 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301 + 22 6PX 0.00987 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00987 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748 + 25 7PX 0.00709 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00709 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008 + 29 8D+1 -0.00212 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00212 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.15499 + 17 3S -0.11667 0.27827 + 18 4S -0.16064 0.26378 0.32308 + 19 5PX 0.00000 0.00000 0.00000 1.01593 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.01593 + 21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.04157 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04157 + 24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.03750 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03750 + 27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000 + 28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01085 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01085 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.03326 + 22 6PX 0.00000 0.11797 + 23 6PY 0.00000 0.00000 0.11797 + 24 6PZ -0.07985 0.00000 0.00000 0.20490 + 25 7PX 0.00000 0.08467 0.00000 0.00000 0.06083 + 26 7PY 0.00000 0.00000 0.08467 0.00000 0.00000 + 27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000 + 28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000 + 29 8D+1 0.00000 -0.02528 0.00000 0.00000 -0.01816 + 30 8D-1 0.00000 0.00000 -0.02528 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.06083 + 27 7PZ 0.00000 0.02942 + 28 8D 0 0.00000 -0.01320 0.00906 + 29 8D+1 0.00000 0.00000 0.00000 0.00542 + 30 8D-1 -0.01816 0.00000 0.00000 0.00000 0.00542 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09117 + 2 2S -0.04274 0.47369 + 3 3S -0.04837 0.43315 0.66172 + 4 4PX 0.00000 0.00000 0.00000 0.65169 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.65169 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.24882 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.24882 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 + 16 2S 0.00000 -0.00001 0.00167 0.00000 0.00000 + 17 3S 0.00009 -0.00226 -0.02751 0.00000 0.00000 + 18 4S 0.00072 -0.00837 -0.03022 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00007 + 21 5PZ 0.00000 -0.00023 -0.00066 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00527 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00527 + 24 6PZ -0.00076 0.01233 0.00206 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00420 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00420 + 27 7PZ -0.00023 0.00466 -0.00175 0.00000 0.00000 + 28 8D 0 -0.00085 0.00984 0.00642 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01377 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01377 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.55264 + 7 5PX 0.00000 0.38191 + 8 5PY 0.00000 0.00000 0.38191 + 9 5PZ 0.17450 0.00000 0.00000 0.22265 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00200 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00016 0.00000 + 16 2S -0.00033 0.00000 0.00000 -0.00221 -0.00010 + 17 3S 0.01887 0.00000 0.00000 0.02821 0.00173 + 18 4S -0.01290 0.00000 0.00000 -0.05059 -0.00006 + 19 5PX 0.00000 -0.00065 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00065 0.00000 0.00000 + 21 5PZ -0.00208 0.00000 0.00000 -0.00870 -0.00022 + 22 6PX 0.00000 0.00959 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00959 0.00000 0.00000 + 24 6PZ 0.08153 0.00000 0.00000 0.10528 0.00409 + 25 7PX 0.00000 -0.00224 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.00224 0.00000 0.00000 + 27 7PZ 0.01296 0.00000 0.00000 0.01776 0.00000 + 28 8D 0 0.02163 0.00000 0.00000 0.00774 0.00092 + 29 8D+1 0.00000 0.02586 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.02586 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00168 + 12 6D-1 0.00000 0.00168 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16899 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16964 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00306 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00370 + 19 5PX -0.00003 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00146 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00146 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00083 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00083 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00095 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00095 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 2.30999 + 17 3S -0.04001 0.55654 + 18 4S -0.09542 0.44684 0.64617 + 19 5PX 0.00000 0.00000 0.00000 2.07935 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.07935 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.06627 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06627 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01615 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01615 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.06651 + 22 6PX 0.00000 0.52306 + 23 6PY 0.00000 0.00000 0.52306 + 24 6PZ -0.05294 0.00000 0.00000 0.40980 + 25 7PX 0.00000 0.26846 0.00000 0.00000 0.35769 + 26 7PY 0.00000 0.00000 0.26846 0.00000 0.00000 + 27 7PZ -0.00583 0.00000 0.00000 0.09184 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.35769 + 27 7PZ 0.00000 0.05885 + 28 8D 0 0.00000 0.00000 0.01813 + 29 8D+1 0.00000 0.00000 0.00000 0.01699 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01699 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99903 0.99952 0.99952 0.00000 + 2 2S 0.88005 0.44003 0.44003 0.00000 + 3 3S 0.99643 0.49821 0.49821 0.00000 + 4 4PX 0.92369 0.57214 0.35155 0.22059 + 5 4PY 0.92369 0.57214 0.35155 0.22059 + 6 4PZ 0.84682 0.42341 0.42341 0.00000 + 7 5PX 0.66329 0.38460 0.27869 0.10592 + 8 5PY 0.66329 0.38460 0.27869 0.10592 + 9 5PZ 0.49480 0.24740 0.24740 0.00000 + 10 6D 0 0.00837 0.00419 0.00419 0.00000 + 11 6D+1 0.00490 0.00230 0.00260 -0.00030 + 12 6D-1 0.00490 0.00230 0.00260 -0.00030 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 2.00008 1.00004 1.00004 0.00000 + 16 2S 2.00395 1.00197 1.00197 0.00000 + 17 3S 0.97944 0.48972 0.48972 0.00000 + 18 4S 0.89987 0.44994 0.44994 0.00000 + 19 5PX 1.99618 0.99881 0.99737 0.00144 + 20 5PY 1.99618 0.99881 0.99737 0.00144 + 21 5PZ 1.99584 0.99792 0.99792 0.00000 + 22 6PX 0.74157 0.54972 0.19186 0.35786 + 23 6PY 0.74157 0.54972 0.19186 0.35786 + 24 6PZ 0.65323 0.32662 0.32662 0.00000 + 25 7PX 0.61280 0.45376 0.15904 0.29473 + 26 7PY 0.61280 0.45376 0.15904 0.29473 + 27 7PZ 0.17827 0.08913 0.08913 0.00000 + 28 8D 0 0.06381 0.03191 0.03191 0.00000 + 29 8D+1 0.05757 0.03866 0.01891 0.01976 + 30 8D-1 0.05757 0.03866 0.01891 0.01976 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.102801 0.306455 + 2 S 0.306455 15.284290 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.916364 -0.263937 + 2 S -0.263937 1.611511 + Mulliken charges and spin densities: + 1 2 + 1 O -0.409256 0.652427 + 2 S 0.409256 1.347573 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.409256 0.652427 + 2 S 0.409256 1.347573 + Electronic spatial extent (au): = 82.2220 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2327 Tot= 2.2327 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.3900 YY= -17.3900 ZZ= -18.4170 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3423 YY= 0.3423 ZZ= -0.6847 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5865 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.8985 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8985 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.3133 YYYY= -18.3133 ZZZZ= -66.0905 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.1044 XXZZ= -14.4285 YYZZ= -14.4285 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.525241861867D+01 E-N=-1.214705134021D+03 KE= 4.722872972065D+02 + Symmetry A1 KE= 3.894410517533D+02 + Symmetry A2 KE=-1.318055326129D-50 + Symmetry B1 KE= 4.142312272660D+01 + Symmetry B2 KE= 4.142312272660D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.067359 121.179466 + 2 O -20.634844 29.211043 + 3 O -9.065349 18.717282 + 4 O -6.752139 17.582252 + 5 O -6.752139 17.594059 + 6 O -6.743026 17.594059 + 7 O -1.436180 2.820704 + 8 O -0.945178 2.794454 + 9 O -0.650109 2.415325 + 10 O -0.650109 1.978307 + 11 O -0.624969 1.978307 + 12 O -0.409067 2.278390 + 13 O -0.409067 2.278390 + 14 V 0.178171 1.583843 + 15 V 0.605534 2.805899 + 16 V 0.616918 2.644127 + 17 V 0.616918 2.644127 + 18 V 0.691070 3.367898 + 19 V 0.718122 1.675405 + 20 V 0.718122 1.675405 + 21 V 0.800269 2.122614 + 22 V 0.800269 2.122614 + 23 V 1.010145 2.617214 + 24 V 1.238735 3.436912 + 25 V 1.238735 3.436912 + 26 V 1.412324 4.171357 + 27 V 1.915752 4.017687 + 28 V 2.884003 4.158767 + 29 V 2.884003 4.158767 + 30 V 3.051761 4.410632 + 31 V 3.051761 4.410632 + 32 V 3.566853 5.528240 + Total kinetic energy from orbitals= 4.768440775076D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.666443 0.666443 -1.332886 + 2 Atom 1.348820 1.348820 -2.697640 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3329 96.447 34.415 32.171 0.0000 0.0000 1.0000 + 1 O(17) Bbb 0.6664 -48.223 -17.207 -16.086 0.0000 1.0000 0.0000 + Bcc 0.6664 -48.223 -17.207 -16.086 1.0000 0.0000 0.0000 + + Baa -2.6976 -110.601 -39.465 -36.892 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.3488 55.300 19.733 18.446 1.0000 0.0000 0.0000 + Bcc 1.3488 55.300 19.733 18.446 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1S1(3)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\V + ersion=ES64L-G09RevD.01\State=3-SG\HF=-472.3325187\MP2=-472.6516505\MP + 3=-472.6440916\PUHF=-472.3325187\PMP2-0=-472.6516505\MP4SDQ=-472.65496 + 19\CCSD=-472.6519057\CCSD(T)=-472.6624975\RMSD=8.267e-09\PG=C*V [C*(O1 + S1)]\\@ + + + QED = W**5 (WHICH WAS WHAT WE WANTED) + Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:55 2019. diff --git a/Ref/Molecules/g09/SO2.out b/Ref/Molecules/g09/SO2.out new file mode 100644 index 0000000..e91f95f --- /dev/null +++ b/Ref/Molecules/g09/SO2.out @@ -0,0 +1,2153 @@ + Entering Gaussian System, Link 0=g09 + Input=SO2.inp + Output=SO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40018.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40019. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:55 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + O 1 SO + O 1 SO 2 OSO + Variables: + SO 1.44255 + OSO 119.22405 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 16 16 + AtmWgt= 31.9720718 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 8.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.442554 + 3 8 0 1.258942 0.000000 -0.704292 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 O 1.442554 0.000000 + 3 O 1.442554 2.488752 0.000000 + Stoichiometry O2S + Framework group C2V[C2(S),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.364860 + 2 8 0 0.000000 1.244376 -0.364860 + 3 8 0 0.000000 -1.244376 -0.364860 + --------------------------------------------------------------------- + Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 + Leave Link 202 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 94 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.689485531503 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.689485531503 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.689485531503 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.689485531503 + 0.4790000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 15 S 7 bf 33 - 33 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 16 S 7 bf 34 - 34 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 17 S 1 bf 35 - 35 0.000000000000 -2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 18 P 3 bf 36 - 38 0.000000000000 -2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 19 P 1 bf 39 - 41 0.000000000000 -2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 20 D 1 bf 42 - 46 0.000000000000 -2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of A1 symmetry. + There are 5 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 15 symmetry adapted cartesian basis functions of B2 symmetry. + There are 19 symmetry adapted basis functions of A1 symmetry. + There are 5 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 137 primitive gaussians, 49 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 107.5175357906 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 2.70D-02 NBF= 19 5 8 14 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 8 14 + Leave Link 302 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -546.887352489291 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B1) (A2) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) + (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) + (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1477787. + IVT= 26531 IEndB= 26531 NGot= 33554432 MDV= 33218012 + LenX= 33218012 LenY= 33215170 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -547.007662874561 + DIIS: error= 5.95D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -547.007662874561 IErMin= 1 ErrMin= 5.95D-02 + ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-01 BMatP= 2.80D-01 + IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.408 Goal= None Shift= 0.000 + GapD= 0.408 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.09D-02 MaxDP=1.26D-01 OVMax= 2.04D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -547.078834754175 Delta-E= -0.071171879614 Rises=F Damp=F + DIIS: error= 4.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -547.078834754175 IErMin= 2 ErrMin= 4.07D-02 + ErrMax= 4.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 2.80D-01 + IDIUse=3 WtCom= 5.93D-01 WtEn= 4.07D-01 + Coeff-Com: 0.397D+00 0.603D+00 + Coeff-En: 0.332D+00 0.668D+00 + Coeff: 0.370D+00 0.630D+00 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=5.65D-03 MaxDP=6.03D-02 DE=-7.12D-02 OVMax= 1.03D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -547.175811101988 Delta-E= -0.096976347813 Rises=F Damp=F + DIIS: error= 8.50D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -547.175811101988 IErMin= 3 ErrMin= 8.50D-03 + ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 1.33D-01 + IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 + Coeff-Com: -0.373D-01 0.900D-01 0.947D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.341D-01 0.823D-01 0.952D+00 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=1.00D-03 MaxDP=1.67D-02 DE=-9.70D-02 OVMax= 1.80D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -547.178459443294 Delta-E= -0.002648341307 Rises=F Damp=F + DIIS: error= 1.40D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -547.178459443294 IErMin= 4 ErrMin= 1.40D-03 + ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 3.06D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 + Coeff-Com: 0.987D-02-0.553D-01-0.360D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.974D-02-0.545D-01-0.355D+00 0.140D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=3.77D-04 MaxDP=5.08D-03 DE=-2.65D-03 OVMax= 5.77D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -547.178605171443 Delta-E= -0.000145728149 Rises=F Damp=F + DIIS: error= 3.36D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -547.178605171443 IErMin= 5 ErrMin= 3.36D-04 + ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 5.71D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 + Coeff-Com: -0.167D-02 0.162D-01 0.906D-01-0.574D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.167D-02 0.162D-01 0.903D-01-0.572D+00 0.147D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=9.44D-04 DE=-1.46D-04 OVMax= 2.05D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -547.178616644521 Delta-E= -0.000011473078 Rises=F Damp=F + DIIS: error= 5.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -547.178616644521 IErMin= 6 ErrMin= 5.05D-05 + ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01 + Coeff: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.32D-04 DE=-1.15D-05 OVMax= 3.09D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -547.178616956643 Delta-E= -0.000000312122 Rises=F Damp=F + DIIS: error= 8.57D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -547.178616956643 IErMin= 7 ErrMin= 8.57D-06 + ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00 + Coeff: 0.112D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=3.78D-05 DE=-3.12D-07 OVMax= 2.42D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -547.178616962692 Delta-E= -0.000000006049 Rises=F Damp=F + DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -547.178616962692 IErMin= 8 ErrMin= 1.68D-06 + ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01 + Coeff-Com: 0.560D-02 0.104D+01 + Coeff: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01 + Coeff: 0.560D-02 0.104D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=4.44D-06 DE=-6.05D-09 OVMax= 5.29D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -547.178616962994 Delta-E= -0.000000000303 Rises=F Damp=F + DIIS: error= 4.74D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -547.178616962994 IErMin= 9 ErrMin= 4.74D-07 + ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 1.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01 + Coeff-Com: -0.413D-01-0.206D+00 0.124D+01 + Coeff: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01 + Coeff: -0.413D-01-0.206D+00 0.124D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.65D-06 DE=-3.03D-10 OVMax= 2.00D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -547.178616963019 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -547.178616963019 IErMin=10 ErrMin= 1.23D-07 + ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 9.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02 + Coeff-Com: 0.161D-01 0.187D-01-0.478D+00 0.145D+01 + Coeff: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02 + Coeff: 0.161D-01 0.187D-01-0.478D+00 0.145D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=4.53D-08 MaxDP=5.23D-07 DE=-2.43D-11 OVMax= 7.70D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -547.178616963021 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.65D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -547.178616963021 IErMin=11 ErrMin= 2.65D-08 + ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 8.42D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03 + Coeff-Com: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01 + Coeff: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03 + Coeff: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=1.70D-07 DE=-2.61D-12 OVMax= 1.98D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -547.178616963019 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 6.81D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -547.178616963021 IErMin=12 ErrMin= 6.81D-09 + ErrMax= 6.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-15 BMatP= 2.90D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04 + Coeff-Com: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01 + Coeff: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04 + Coeff: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=2.96D-09 MaxDP=5.32D-08 DE= 2.05D-12 OVMax= 5.64D-08 + + SCF Done: E(ROHF) = -547.178616963 A.U. after 12 cycles + NFock= 12 Conv=0.30D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.470255888892D+02 PE=-1.515485011249D+03 EE= 3.137632696058D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.42D-04 + Largest core mixing into a valence orbital is 1.75D-04 + Largest valence mixing into a core orbital is 3.42D-04 + Largest core mixing into a valence orbital is 1.75D-04 + Range of M.O.s used for correlation: 8 46 + NBasis= 46 NAE= 16 NBE= 16 NFC= 7 NFV= 0 + NROrb= 39 NOA= 9 NOB= 9 NVA= 30 NVB= 30 + Singles contribution to E2= -0.2633429079D-15 + Leave Link 801 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33331418 + LASXX= 55372 LTotXX= 55372 LenRXX= 119105 + LTotAB= 63733 MaxLAS= 273780 LenRXY= 0 + NonZer= 174477 LenScr= 720896 LnRSAI= 273780 + LnScr1= 786432 LExtra= 0 Total= 1900213 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33331418 + LASXX= 55372 LTotXX= 55372 LenRXX= 93150 + LTotAB= 37778 MaxLAS= 273780 LenRXY= 0 + NonZer= 148522 LenScr= 720896 LnRSAI= 273780 + LnScr1= 786432 LExtra= 0 Total= 1874258 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2442461709D-01 E2= -0.7270554071D-01 + alpha-beta T2 = 0.1254669221D+00 E2= -0.3751152196D+00 + beta-beta T2 = 0.2442461709D-01 E2= -0.7270554071D-01 + ANorm= 0.1083658690D+01 + E2 = -0.5205263010D+00 EUMP2 = -0.54769914326400D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.54717861696D+03 E(PMP2)= -0.54769914326D+03 + Leave Link 804 at Tue Mar 26 00:05:58 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 7 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409495. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= -0.63108416D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6779458D-01 conv= 1.00D-05. + RLE energy= -0.5099876392 + E3= 0.17067280D-01 EROMP3= -0.54768207598D+03 + E4(SDQ)= -0.18492017D-01 ROMP4(SDQ)= -0.54770056800D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.50976986 E(Corr)= -547.68838683 + NORM(A)= 0.10787029D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.8591581D-01 conv= 1.00D-05. + RLE energy= -0.5037313131 + DE(Corr)= -0.49298168 E(CORR)= -547.67159864 Delta= 1.68D-02 + NORM(A)= 0.10764232D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.3276428D-01 conv= 1.00D-05. + RLE energy= -0.5120961633 + DE(Corr)= -0.50205252 E(CORR)= -547.68066948 Delta=-9.07D-03 + NORM(A)= 0.10804624D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1694315D-01 conv= 1.00D-05. + RLE energy= -0.5184690829 + DE(Corr)= -0.50242146 E(CORR)= -547.68103842 Delta=-3.69D-04 + NORM(A)= 0.10982386D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.8239361D-01 conv= 1.00D-05. + RLE energy= -0.5172432310 + DE(Corr)= -0.52440548 E(CORR)= -547.70302244 Delta=-2.20D-02 + NORM(A)= 0.10912714D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1836360D-02 conv= 1.00D-05. + RLE energy= -0.5172358656 + DE(Corr)= -0.51583206 E(CORR)= -547.69444903 Delta= 8.57D-03 + NORM(A)= 0.10926607D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1540759D-03 conv= 1.00D-05. + RLE energy= -0.5172891120 + DE(Corr)= -0.51730202 E(CORR)= -547.69591899 Delta=-1.47D-03 + NORM(A)= 0.10927956D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5249210D-03 conv= 1.00D-05. + RLE energy= -0.5172940609 + DE(Corr)= -0.51729234 E(CORR)= -547.69590930 Delta= 9.69D-06 + NORM(A)= 0.10928031D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.6394666D-04 conv= 1.00D-05. + RLE energy= -0.5172898132 + DE(Corr)= -0.51728593 E(CORR)= -547.69590289 Delta= 6.40D-06 + NORM(A)= 0.10928044D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5306637D-04 conv= 1.00D-05. + RLE energy= -0.5172898384 + DE(Corr)= -0.51729129 E(CORR)= -547.69590826 Delta=-5.36D-06 + NORM(A)= 0.10928027D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.7806619D-05 conv= 1.00D-05. + RLE energy= -0.5172895455 + DE(Corr)= -0.51728929 E(CORR)= -547.69590625 Delta= 2.01D-06 + NORM(A)= 0.10928028D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.9091028D-05 conv= 1.00D-05. + RLE energy= -0.5172900702 + DE(Corr)= -0.51729011 E(CORR)= -547.69590707 Delta=-8.20D-07 + NORM(A)= 0.10928031D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0311280D-05 conv= 1.00D-05. + RLE energy= -0.5172900179 + DE(Corr)= -0.51728995 E(CORR)= -547.69590691 Delta= 1.57D-07 + NORM(A)= 0.10928033D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.5295518D-06 conv= 1.00D-05. + RLE energy= -0.5172901090 + DE(Corr)= -0.51729009 E(CORR)= -547.69590706 Delta=-1.42D-07 + NORM(A)= 0.10928034D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.1159549D-06 conv= 1.00D-05. + RLE energy= -0.5172901216 + DE(Corr)= -0.51729010 E(CORR)= -547.69590706 Delta=-7.35D-09 + NORM(A)= 0.10928035D+01 + CI/CC converged in 15 iterations to DelEn=-7.35D-09 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 15 15 17 17 -0.109767D+00 + Largest amplitude= 1.10D-01 + Time for triples= 21.30 seconds. + T4(CCSD)= -0.23462792D-01 + T5(CCSD)= 0.26606538D-02 + CCSD(T)= -0.54771670920D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 28.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) + (B2) (A1) (B1) (B2) (A2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) + (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) + (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404 + Alpha occ. eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884 + Alpha occ. eigenvalues -- -0.68960 -0.68730 -0.65609 -0.52885 -0.50405 + Alpha occ. eigenvalues -- -0.48275 + Alpha virt. eigenvalues -- 0.01980 0.24265 0.24931 0.58272 0.58653 + Alpha virt. eigenvalues -- 0.63417 0.68379 0.77337 0.80080 0.82490 + Alpha virt. eigenvalues -- 0.98774 1.01041 1.21589 1.22332 1.30294 + Alpha virt. eigenvalues -- 1.30370 1.36002 1.53844 1.91557 2.06646 + Alpha virt. eigenvalues -- 2.89329 2.89573 2.90217 2.92413 2.96947 + Alpha virt. eigenvalues -- 3.06429 3.14582 3.29360 3.59923 3.69902 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404 + 1 1 S 1S 1.00127 0.00000 -0.00001 -0.27508 0.00000 + 2 2S -0.00450 0.00000 -0.00007 1.03522 0.00000 + 3 3S 0.00078 0.00000 -0.00015 0.03312 0.00000 + 4 4S -0.00026 0.00000 0.00337 -0.00767 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00002 0.00000 0.00000 0.99638 + 7 5PZ -0.00008 0.00000 0.00003 -0.00916 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00031 0.00000 0.00000 0.01047 + 10 6PZ -0.00004 0.00000 -0.00040 -0.00226 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00146 0.00000 0.00000 -0.00006 + 13 7PZ -0.00003 0.00000 -0.00143 0.00024 0.00000 + 14 8D 0 -0.00002 0.00000 0.00010 -0.00041 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00008 0.00000 0.00000 -0.00117 + 17 8D+2 -0.00006 0.00000 -0.00018 -0.00124 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00001 0.70510 0.70513 -0.00022 -0.00062 + 20 2S 0.00002 0.01081 0.01099 0.00034 0.00083 + 21 3S -0.00009 -0.00319 -0.00400 -0.00086 -0.00001 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00002 -0.00100 -0.00098 -0.00014 -0.00105 + 24 4PZ -0.00001 0.00055 0.00048 0.00011 0.00077 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00008 0.00076 0.00138 0.00134 0.00004 + 27 5PZ -0.00006 -0.00065 -0.00042 -0.00100 0.00008 + 28 6D 0 0.00000 0.00004 0.00013 -0.00005 0.00004 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00005 0.00002 0.00003 0.00023 -0.00057 + 31 6D+2 0.00004 -0.00007 0.00001 0.00017 -0.00036 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00001 -0.70510 0.70513 -0.00022 0.00062 + 34 2S 0.00002 -0.01081 0.01099 0.00034 -0.00083 + 35 3S -0.00009 0.00319 -0.00400 -0.00086 0.00001 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00002 -0.00100 0.00098 0.00014 -0.00105 + 38 4PZ -0.00001 -0.00055 0.00048 0.00011 -0.00077 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00008 0.00076 -0.00138 -0.00134 0.00004 + 41 5PZ -0.00006 0.00065 -0.00042 -0.00100 -0.00008 + 42 6D 0 0.00000 -0.00004 0.00013 -0.00005 -0.00004 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 -0.00005 0.00002 -0.00003 -0.00023 -0.00057 + 45 6D+2 0.00004 0.00007 0.00001 0.00017 0.00036 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (B1)--O (A1)--O (A1)--O (B2)--O (A1)--O + Eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884 + 1 1 S 1S 0.00000 -0.00278 0.04636 0.00000 0.06065 + 2 2S 0.00000 0.01031 -0.16021 0.00000 -0.19851 + 3 3S 0.00000 -0.00160 0.30122 0.00000 0.44782 + 4 4S 0.00000 0.00128 0.10011 0.00000 0.29414 + 5 5PX 0.99653 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.12371 0.00000 + 7 5PZ 0.00000 0.99690 0.06030 0.00000 -0.03719 + 8 6PX 0.01047 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.24110 0.00000 + 10 6PZ 0.00000 0.00885 -0.11243 0.00000 0.08069 + 11 7PX -0.00058 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.03664 0.00000 + 13 7PZ 0.00000 -0.00011 0.00469 0.00000 0.08398 + 14 8D 0 0.00000 -0.00057 -0.00957 0.00000 -0.00139 + 15 8D+1 -0.00038 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.08590 0.00000 + 17 8D+2 0.00000 -0.00020 -0.04610 0.00000 0.00679 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00036 -0.12738 -0.14771 0.09457 + 20 2S 0.00000 -0.00039 0.26599 0.31331 -0.20609 + 21 3S 0.00000 -0.00064 0.26977 0.31145 -0.30812 + 22 4PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 0.00086 -0.09152 -0.06758 -0.16376 + 24 4PZ 0.00000 -0.00017 0.04881 0.05116 0.12811 + 25 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.00022 -0.03995 -0.01998 -0.09070 + 27 5PZ 0.00000 -0.00024 0.01609 0.01931 0.06051 + 28 6D 0 0.00000 0.00016 -0.00389 0.00107 -0.00107 + 29 6D+1 0.00008 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00028 -0.01078 -0.00866 -0.01061 + 31 6D+2 0.00000 0.00034 -0.01083 -0.00532 -0.00678 + 32 6D-2 -0.00012 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00000 0.00036 -0.12738 0.14771 0.09457 + 34 2S 0.00000 -0.00039 0.26599 -0.31331 -0.20609 + 35 3S 0.00000 -0.00064 0.26977 -0.31145 -0.30812 + 36 4PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.00086 0.09152 -0.06758 0.16376 + 38 4PZ 0.00000 -0.00017 0.04881 -0.05116 0.12811 + 39 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -0.00022 0.03995 -0.01998 0.09070 + 41 5PZ 0.00000 -0.00024 0.01609 -0.01931 0.06051 + 42 6D 0 0.00000 0.00016 -0.00389 -0.00107 -0.00107 + 43 6D+1 0.00008 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 -0.00028 0.01078 -0.00866 0.01061 + 45 6D+2 0.00000 0.00034 -0.01083 0.00532 -0.00678 + 46 6D-2 0.00012 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (B2)--O (A1)--O (B1)--O (B2)--O (A2)--O + Eigenvalues -- -0.68960 -0.68730 -0.65609 -0.52885 -0.50405 + 1 1 S 1S 0.00000 0.00606 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.03480 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.02153 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.18394 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.17449 0.00000 0.00000 + 6 5PY -0.16031 0.00000 0.00000 0.01376 0.00000 + 7 5PZ 0.00000 -0.16740 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.40057 0.00000 0.00000 + 9 6PY 0.38114 0.00000 0.00000 -0.04736 0.00000 + 10 6PZ 0.00000 0.38821 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.23898 0.00000 0.00000 + 12 7PY 0.05858 0.00000 0.00000 0.07015 0.00000 + 13 7PZ 0.00000 0.17000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.06911 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.06498 0.00000 0.00000 + 16 8D-1 -0.06166 0.00000 0.00000 0.12325 0.00000 + 17 8D+2 0.00000 -0.02122 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.15893 + 19 2 O 1S 0.05943 -0.02381 0.00000 -0.00396 0.00000 + 20 2S -0.12826 0.05116 0.00000 0.01373 0.00000 + 21 3S -0.24420 0.08632 0.00000 0.01567 0.00000 + 22 4PX 0.00000 0.00000 0.31380 0.00000 0.42061 + 23 4PY -0.24722 0.27856 0.00000 0.33288 0.00000 + 24 4PZ 0.27624 0.19095 0.00000 0.30495 0.00000 + 25 5PX 0.00000 0.00000 0.21485 0.00000 0.34568 + 26 5PY -0.13742 0.18703 0.00000 0.23940 0.00000 + 27 5PZ 0.17470 0.12380 0.00000 0.23839 0.00000 + 28 6D 0 0.00443 0.01543 0.00000 0.01759 0.00000 + 29 6D+1 0.00000 0.00000 0.01249 0.00000 0.01196 + 30 6D-1 -0.01733 -0.00191 0.00000 -0.00667 0.00000 + 31 6D+2 -0.00725 0.01485 0.00000 0.01196 0.00000 + 32 6D-2 0.00000 0.00000 -0.02159 0.00000 -0.01953 + 33 3 O 1S -0.05943 -0.02381 0.00000 0.00396 0.00000 + 34 2S 0.12826 0.05116 0.00000 -0.01373 0.00000 + 35 3S 0.24420 0.08632 0.00000 -0.01567 0.00000 + 36 4PX 0.00000 0.00000 0.31380 0.00000 -0.42061 + 37 4PY -0.24722 -0.27856 0.00000 0.33288 0.00000 + 38 4PZ -0.27624 0.19095 0.00000 -0.30495 0.00000 + 39 5PX 0.00000 0.00000 0.21485 0.00000 -0.34568 + 40 5PY -0.13742 -0.18703 0.00000 0.23940 0.00000 + 41 5PZ -0.17470 0.12380 0.00000 -0.23839 0.00000 + 42 6D 0 -0.00443 0.01543 0.00000 -0.01759 0.00000 + 43 6D+1 0.00000 0.00000 0.01249 0.00000 -0.01196 + 44 6D-1 -0.01733 0.00191 0.00000 -0.00667 0.00000 + 45 6D+2 0.00725 0.01485 0.00000 -0.01196 0.00000 + 46 6D-2 0.00000 0.00000 0.02159 0.00000 -0.01953 + 16 17 18 19 20 + (A1)--O (B1)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- -0.48275 0.01980 0.24265 0.24931 0.58272 + 1 1 S 1S 0.02075 0.00000 0.01867 0.00000 -0.08515 + 2 2S -0.10273 0.00000 -0.15579 0.00000 -0.18603 + 3 3S 0.10363 0.00000 0.00534 0.00000 -1.46404 + 4 4S 0.50451 0.00000 1.24567 0.00000 1.72235 + 5 5PX 0.00000 -0.19292 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.11437 0.00000 + 7 5PZ -0.13668 0.00000 0.10552 0.00000 0.18193 + 8 6PX 0.00000 0.46614 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.26065 0.00000 + 10 6PZ 0.33740 0.00000 -0.25209 0.00000 -0.74114 + 11 7PX 0.00000 0.62105 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.47714 0.00000 + 13 7PZ 0.14489 0.00000 -1.08211 0.00000 0.61422 + 14 8D 0 0.09656 0.00000 -0.08559 0.00000 0.05955 + 15 8D+1 0.00000 0.08527 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.16543 0.00000 + 17 8D+2 0.12804 0.00000 0.19976 0.00000 0.09358 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00301 0.00000 0.06001 0.05593 0.00989 + 20 2S -0.00056 0.00000 -0.08338 -0.05240 -0.03688 + 21 3S -0.03100 0.00000 -0.66309 -0.75806 -0.14991 + 22 4PX 0.00000 -0.31270 0.00000 0.00000 0.00000 + 23 4PY 0.06836 0.00000 0.25696 0.03654 -0.02484 + 24 4PZ -0.37054 0.00000 0.02607 -0.20579 0.05171 + 25 5PX 0.00000 -0.37155 0.00000 0.00000 0.00000 + 26 5PY 0.04804 0.00000 0.48507 0.15517 0.04890 + 27 5PZ -0.29642 0.00000 0.02631 -0.35197 -0.06282 + 28 6D 0 -0.00409 0.00000 -0.00504 0.00465 -0.01109 + 29 6D+1 0.00000 0.00023 0.00000 0.00000 0.00000 + 30 6D-1 0.01238 0.00000 0.00764 0.00615 0.02218 + 31 6D+2 0.00444 0.00000 0.00900 0.00654 0.00565 + 32 6D-2 0.00000 0.00158 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00301 0.00000 0.06001 -0.05593 0.00989 + 34 2S -0.00056 0.00000 -0.08338 0.05240 -0.03688 + 35 3S -0.03100 0.00000 -0.66309 0.75806 -0.14991 + 36 4PX 0.00000 -0.31270 0.00000 0.00000 0.00000 + 37 4PY -0.06836 0.00000 -0.25696 0.03654 0.02484 + 38 4PZ -0.37054 0.00000 0.02607 0.20579 0.05171 + 39 5PX 0.00000 -0.37155 0.00000 0.00000 0.00000 + 40 5PY -0.04804 0.00000 -0.48507 0.15517 -0.04890 + 41 5PZ -0.29642 0.00000 0.02631 0.35197 -0.06282 + 42 6D 0 -0.00409 0.00000 -0.00504 -0.00465 -0.01109 + 43 6D+1 0.00000 0.00023 0.00000 0.00000 0.00000 + 44 6D-1 -0.01238 0.00000 -0.00764 0.00615 -0.02218 + 45 6D+2 0.00444 0.00000 0.00900 -0.00654 0.00565 + 46 6D-2 0.00000 -0.00158 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (B1)--V (A1)--V (B2)--V (B1)--V (A1)--V + Eigenvalues -- 0.58653 0.63417 0.68379 0.77337 0.80080 + 1 1 S 1S 0.00000 -0.06828 0.00000 0.00000 -0.00426 + 2 2S 0.00000 -0.16279 0.00000 0.00000 -0.05720 + 3 3S 0.00000 -1.18396 0.00000 0.00000 -0.14277 + 4 4S 0.00000 1.72518 0.00000 0.00000 0.69319 + 5 5PX 0.29196 0.00000 0.00000 -0.07273 0.00000 + 6 5PY 0.00000 0.00000 0.27458 0.00000 0.00000 + 7 5PZ 0.00000 -0.22159 0.00000 0.00000 -0.01963 + 8 6PX -1.17660 0.00000 0.00000 0.31949 0.00000 + 9 6PY 0.00000 0.00000 -1.03214 0.00000 0.00000 + 10 6PZ 0.00000 0.85329 0.00000 0.00000 0.09475 + 11 7PX 1.19925 0.00000 0.00000 -0.47151 0.00000 + 12 7PY 0.00000 0.00000 1.53490 0.00000 0.00000 + 13 7PZ 0.00000 -1.11043 0.00000 0.00000 -0.57315 + 14 8D 0 0.00000 -0.25554 0.00000 0.00000 0.90357 + 15 8D+1 0.24787 0.00000 0.00000 0.97063 0.00000 + 16 8D-1 0.00000 0.00000 -0.57074 0.00000 0.00000 + 17 8D+2 0.00000 -0.31102 0.00000 0.00000 -0.39981 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00910 0.00849 0.00000 0.02371 + 20 2S 0.00000 0.04675 0.06871 0.00000 -0.07209 + 21 3S 0.00000 -0.60793 -0.69417 0.00000 -0.32739 + 22 4PX 0.01345 0.00000 0.00000 0.18286 0.00000 + 23 4PY 0.00000 -0.21362 -0.19180 0.00000 0.08915 + 24 4PZ 0.00000 0.08283 0.12593 0.00000 0.19735 + 25 5PX -0.07599 0.00000 0.00000 0.13488 0.00000 + 26 5PY 0.00000 0.13494 0.13621 0.00000 0.27080 + 27 5PZ 0.00000 -0.06293 -0.09051 0.00000 -0.01241 + 28 6D 0 0.00000 0.02292 -0.01224 0.00000 -0.00118 + 29 6D+1 -0.00998 0.00000 0.00000 0.01493 0.00000 + 30 6D-1 0.00000 0.02334 0.04494 0.00000 0.03388 + 31 6D+2 0.00000 0.04201 0.02539 0.00000 -0.01548 + 32 6D-2 0.02795 0.00000 0.00000 0.02387 0.00000 + 33 3 O 1S 0.00000 0.00910 -0.00849 0.00000 0.02371 + 34 2S 0.00000 0.04675 -0.06871 0.00000 -0.07209 + 35 3S 0.00000 -0.60793 0.69417 0.00000 -0.32739 + 36 4PX 0.01345 0.00000 0.00000 0.18286 0.00000 + 37 4PY 0.00000 0.21362 -0.19180 0.00000 -0.08915 + 38 4PZ 0.00000 0.08283 -0.12593 0.00000 0.19735 + 39 5PX -0.07599 0.00000 0.00000 0.13488 0.00000 + 40 5PY 0.00000 -0.13494 0.13621 0.00000 -0.27080 + 41 5PZ 0.00000 -0.06293 0.09051 0.00000 -0.01241 + 42 6D 0 0.00000 0.02292 0.01224 0.00000 -0.00118 + 43 6D+1 -0.00998 0.00000 0.00000 0.01493 0.00000 + 44 6D-1 0.00000 -0.02334 0.04494 0.00000 -0.03388 + 45 6D+2 0.00000 0.04201 -0.02539 0.00000 -0.01548 + 46 6D-2 -0.02795 0.00000 0.00000 -0.02387 0.00000 + 26 27 28 29 30 + (A2)--V (A1)--V (B2)--V (A1)--V (A2)--V + Eigenvalues -- 0.82490 0.98774 1.01041 1.21589 1.22332 + 1 1 S 1S 0.00000 0.02490 0.00000 -0.00610 0.00000 + 2 2S 0.00000 -0.00968 0.00000 -0.01317 0.00000 + 3 3S 0.00000 0.35483 0.00000 -0.10624 0.00000 + 4 4S 0.00000 1.31944 0.00000 0.10655 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.18570 0.00000 0.00000 + 7 5PZ 0.00000 0.12187 0.00000 -0.02759 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.01819 0.00000 0.00000 + 10 6PZ 0.00000 -0.65229 0.00000 0.11343 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.38231 0.00000 0.00000 + 13 7PZ 0.00000 -0.14224 0.00000 -0.58434 0.00000 + 14 8D 0 0.00000 -0.32223 0.00000 0.35552 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.79444 0.00000 0.00000 + 17 8D+2 0.00000 -0.85644 0.00000 0.16846 0.00000 + 18 8D-2 1.03236 0.00000 0.00000 0.00000 -0.26672 + 19 2 O 1S 0.00000 0.06354 0.06390 0.00598 0.00000 + 20 2S 0.00000 -0.16391 -0.17192 -0.10181 0.00000 + 21 3S 0.00000 -0.70186 -0.62878 0.02419 0.00000 + 22 4PX -0.21856 0.00000 0.00000 0.00000 -0.67075 + 23 4PY 0.00000 -0.21470 -0.14738 -0.39302 0.00000 + 24 4PZ 0.00000 -0.00739 0.13865 -0.49697 0.00000 + 25 5PX -0.20089 0.00000 0.00000 0.00000 0.81669 + 26 5PY 0.00000 0.89757 0.97507 0.46348 0.00000 + 27 5PZ 0.00000 -0.59026 -0.54373 0.78212 0.00000 + 28 6D 0 0.00000 0.01822 -0.01232 -0.02951 0.00000 + 29 6D+1 0.03431 0.00000 0.00000 0.00000 -0.01919 + 30 6D-1 0.00000 -0.01415 -0.01490 0.02523 0.00000 + 31 6D+2 0.00000 -0.00188 -0.01272 -0.00954 0.00000 + 32 6D-2 -0.02678 0.00000 0.00000 0.00000 0.02968 + 33 3 O 1S 0.00000 0.06354 -0.06390 0.00598 0.00000 + 34 2S 0.00000 -0.16391 0.17192 -0.10181 0.00000 + 35 3S 0.00000 -0.70186 0.62878 0.02419 0.00000 + 36 4PX 0.21856 0.00000 0.00000 0.00000 0.67075 + 37 4PY 0.00000 0.21470 -0.14738 0.39302 0.00000 + 38 4PZ 0.00000 -0.00739 -0.13865 -0.49697 0.00000 + 39 5PX 0.20089 0.00000 0.00000 0.00000 -0.81669 + 40 5PY 0.00000 -0.89757 0.97507 -0.46348 0.00000 + 41 5PZ 0.00000 -0.59026 0.54373 0.78212 0.00000 + 42 6D 0 0.00000 0.01822 0.01232 -0.02951 0.00000 + 43 6D+1 -0.03431 0.00000 0.00000 0.00000 0.01919 + 44 6D-1 0.00000 0.01415 -0.01490 -0.02523 0.00000 + 45 6D+2 0.00000 -0.00188 0.01272 -0.00954 0.00000 + 46 6D-2 -0.02678 0.00000 0.00000 0.00000 0.02968 + 31 32 33 34 35 + (B1)--V (B2)--V (A1)--V (B2)--V (B2)--V + Eigenvalues -- 1.30294 1.30370 1.36002 1.53844 1.91557 + 1 1 S 1S 0.00000 0.00000 0.00757 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.18170 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.40713 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.42538 0.00000 0.00000 + 5 5PX -0.02127 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.03982 0.00000 0.10731 0.02662 + 7 5PZ 0.00000 0.00000 -0.06060 0.00000 0.00000 + 8 6PX 0.07710 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.15401 0.00000 -0.24303 -0.41345 + 10 6PZ 0.00000 0.00000 0.10396 0.00000 0.00000 + 11 7PX -0.62689 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.31976 0.00000 -0.67162 -1.27189 + 13 7PZ 0.00000 0.00000 0.13422 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.14325 0.00000 0.00000 + 15 8D+1 0.24327 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.27486 0.00000 0.90224 0.26470 + 17 8D+2 0.00000 0.00000 0.72256 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00332 -0.01625 -0.02686 0.00971 + 20 2S 0.00000 0.11385 0.10646 -0.00960 -1.30863 + 21 3S 0.00000 -0.10692 0.21648 0.66249 2.16335 + 22 4PX -0.67640 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 -0.19922 -0.50763 -0.68381 0.03928 + 24 4PZ 0.00000 -0.63545 0.44777 0.17139 -0.12570 + 25 5PX 0.93863 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.41348 0.39111 0.32588 -0.48314 + 27 5PZ 0.00000 0.74726 -0.28708 0.02789 0.54828 + 28 6D 0 0.00000 -0.02957 -0.04277 0.04395 -0.01288 + 29 6D+1 -0.01570 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.01241 -0.01885 0.00393 0.09095 + 31 6D+2 0.00000 -0.02561 -0.01858 -0.00364 0.06265 + 32 6D-2 0.03799 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00000 0.00332 -0.01625 0.02686 -0.00971 + 34 2S 0.00000 -0.11385 0.10646 0.00960 1.30863 + 35 3S 0.00000 0.10692 0.21648 -0.66249 -2.16335 + 36 4PX -0.67640 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.19922 0.50763 -0.68381 0.03928 + 38 4PZ 0.00000 0.63545 0.44777 -0.17139 0.12570 + 39 5PX 0.93863 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.41348 -0.39111 0.32588 -0.48314 + 41 5PZ 0.00000 -0.74726 -0.28708 -0.02789 -0.54828 + 42 6D 0 0.00000 0.02957 -0.04277 -0.04395 0.01288 + 43 6D+1 -0.01570 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.01241 0.01885 0.00393 0.09095 + 45 6D+2 0.00000 0.02561 -0.01858 0.00364 -0.06265 + 46 6D-2 -0.03799 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (A1)--V (A2)--V (B2)--V (B1)--V (A1)--V + Eigenvalues -- 2.06646 2.89329 2.89573 2.90217 2.92413 + 1 1 S 1S -0.00939 0.00000 0.00000 0.00000 0.00261 + 2 2S -0.14248 0.00000 0.00000 0.00000 0.01314 + 3 3S -0.30827 0.00000 0.00000 0.00000 0.05991 + 4 4S 2.63440 0.00000 0.00000 0.00000 -0.05702 + 5 5PX 0.00000 0.00000 0.00000 0.02036 0.00000 + 6 5PY 0.00000 0.00000 0.00657 0.00000 0.00000 + 7 5PZ 0.03068 0.00000 0.00000 0.00000 0.00402 + 8 6PX 0.00000 0.00000 0.00000 -0.07008 0.00000 + 9 6PY 0.00000 0.00000 -0.00663 0.00000 0.00000 + 10 6PZ -0.30504 0.00000 0.00000 0.00000 -0.02663 + 11 7PX 0.00000 0.00000 0.00000 -0.02155 0.00000 + 12 7PY 0.00000 0.00000 -0.04493 0.00000 0.00000 + 13 7PZ -1.10499 0.00000 0.00000 0.00000 0.02511 + 14 8D 0 0.04263 0.00000 0.00000 0.00000 -0.05620 + 15 8D+1 0.00000 0.00000 0.00000 -0.01760 0.00000 + 16 8D-1 0.00000 0.00000 -0.03537 0.00000 0.00000 + 17 8D+2 -0.45031 0.00000 0.00000 0.00000 0.10528 + 18 8D-2 0.00000 0.02807 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00655 0.00000 -0.00071 0.00000 -0.00153 + 20 2S 1.34289 0.00000 0.00378 0.00000 0.02574 + 21 3S -2.54427 0.00000 0.00665 0.00000 0.00749 + 22 4PX 0.00000 0.01442 0.00000 -0.02517 0.00000 + 23 4PY -0.06151 0.00000 -0.02963 0.00000 -0.03192 + 24 4PZ -0.06767 0.00000 -0.02532 0.00000 0.01186 + 25 5PX 0.00000 -0.01950 0.00000 0.03453 0.00000 + 26 5PY 0.88009 0.00000 0.04630 0.00000 0.02093 + 27 5PZ -0.19014 0.00000 0.03588 0.00000 -0.00648 + 28 6D 0 -0.04564 0.00000 -0.21067 0.00000 0.48701 + 29 6D+1 0.00000 0.51045 0.00000 0.69807 0.00000 + 30 6D-1 -0.08014 0.00000 -0.39771 0.00000 0.32175 + 31 6D+2 -0.11337 0.00000 0.54624 0.00000 -0.40037 + 32 6D-2 0.00000 0.48974 0.00000 0.11826 0.00000 + 33 3 O 1S 0.00655 0.00000 0.00071 0.00000 -0.00153 + 34 2S 1.34289 0.00000 -0.00378 0.00000 0.02574 + 35 3S -2.54427 0.00000 -0.00665 0.00000 0.00749 + 36 4PX 0.00000 -0.01442 0.00000 -0.02517 0.00000 + 37 4PY 0.06151 0.00000 -0.02963 0.00000 0.03192 + 38 4PZ -0.06767 0.00000 0.02532 0.00000 0.01186 + 39 5PX 0.00000 0.01950 0.00000 0.03453 0.00000 + 40 5PY -0.88009 0.00000 0.04630 0.00000 -0.02093 + 41 5PZ -0.19014 0.00000 -0.03588 0.00000 -0.00648 + 42 6D 0 -0.04564 0.00000 0.21067 0.00000 0.48701 + 43 6D+1 0.00000 -0.51045 0.00000 0.69807 0.00000 + 44 6D-1 0.08014 0.00000 -0.39771 0.00000 -0.32175 + 45 6D+2 -0.11337 0.00000 -0.54624 0.00000 -0.40037 + 46 6D-2 0.00000 0.48974 0.00000 -0.11826 0.00000 + 41 42 43 44 45 + (B2)--V (B1)--V (A2)--V (A1)--V (A1)--V + Eigenvalues -- 2.96947 3.06429 3.14582 3.29360 3.59923 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00267 -0.04087 + 2 2S 0.00000 0.00000 0.00000 -0.00617 0.02022 + 3 3S 0.00000 0.00000 0.00000 0.03859 -0.61110 + 4 4S 0.00000 0.00000 0.00000 0.29368 -1.23205 + 5 5PX 0.00000 -0.05265 0.00000 0.00000 0.00000 + 6 5PY 0.02891 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.05486 -0.10414 + 8 6PX 0.00000 0.17531 0.00000 0.00000 0.00000 + 9 6PY -0.14429 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 -0.22230 0.63917 + 11 7PX 0.00000 0.13433 0.00000 0.00000 0.00000 + 12 7PY -0.00268 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 -0.28892 0.33743 + 14 8D 0 0.00000 0.00000 0.00000 0.42700 0.14314 + 15 8D+1 0.00000 -0.27641 0.00000 0.00000 0.00000 + 16 8D-1 -0.26117 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.18292 0.60278 + 18 8D-2 0.00000 0.00000 0.44276 0.00000 0.00000 + 19 2 O 1S 0.00185 0.00000 0.00000 0.00321 -0.02900 + 20 2S -0.09985 0.00000 0.00000 0.19189 -0.54191 + 21 3S 0.06584 0.00000 0.00000 -0.33342 1.37048 + 22 4PX 0.00000 0.06710 0.04477 0.00000 0.00000 + 23 4PY 0.03125 0.00000 0.00000 -0.07300 0.01539 + 24 4PZ -0.07894 0.00000 0.00000 -0.01788 0.00409 + 25 5PX 0.00000 -0.17041 -0.16384 0.00000 0.00000 + 26 5PY -0.00001 0.00000 0.00000 0.24985 -0.68325 + 27 5PZ 0.11421 0.00000 0.00000 0.15038 0.39777 + 28 6D 0 0.66578 0.00000 0.00000 0.54429 0.01704 + 29 6D+1 0.00000 -0.12833 -0.50855 0.00000 0.00000 + 30 6D-1 -0.25122 0.00000 0.00000 -0.32730 -0.63481 + 31 6D+2 0.08237 0.00000 0.00000 0.40159 -0.49166 + 32 6D-2 0.00000 0.71758 0.54042 0.00000 0.00000 + 33 3 O 1S -0.00185 0.00000 0.00000 0.00321 -0.02900 + 34 2S 0.09985 0.00000 0.00000 0.19189 -0.54191 + 35 3S -0.06584 0.00000 0.00000 -0.33342 1.37048 + 36 4PX 0.00000 0.06710 -0.04477 0.00000 0.00000 + 37 4PY 0.03125 0.00000 0.00000 0.07300 -0.01539 + 38 4PZ 0.07894 0.00000 0.00000 -0.01788 0.00409 + 39 5PX 0.00000 -0.17041 0.16384 0.00000 0.00000 + 40 5PY -0.00001 0.00000 0.00000 -0.24985 0.68325 + 41 5PZ -0.11421 0.00000 0.00000 0.15038 0.39777 + 42 6D 0 -0.66578 0.00000 0.00000 0.54429 0.01704 + 43 6D+1 0.00000 -0.12833 0.50855 0.00000 0.00000 + 44 6D-1 -0.25122 0.00000 0.00000 0.32730 0.63481 + 45 6D+2 -0.08237 0.00000 0.00000 0.40159 -0.49166 + 46 6D-2 0.00000 -0.71758 0.54042 0.00000 0.00000 + 46 + (B2)--V + Eigenvalues -- 3.69902 + 1 1 S 1S 0.00000 + 2 2S 0.00000 + 3 3S 0.00000 + 4 4S 0.00000 + 5 5PX 0.00000 + 6 5PY 0.19383 + 7 5PZ 0.00000 + 8 6PX 0.00000 + 9 6PY -1.12593 + 10 6PZ 0.00000 + 11 7PX 0.00000 + 12 7PY -0.50968 + 13 7PZ 0.00000 + 14 8D 0 0.00000 + 15 8D+1 0.00000 + 16 8D-1 0.71264 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 O 1S -0.03091 + 20 2S -0.43516 + 21 3S 1.24061 + 22 4PX 0.00000 + 23 4PY -0.05339 + 24 4PZ 0.01641 + 25 5PX 0.00000 + 26 5PY -0.62814 + 27 5PZ 0.37888 + 28 6D 0 -0.18244 + 29 6D+1 0.00000 + 30 6D-1 -0.61438 + 31 6D+2 -0.53067 + 32 6D-2 0.00000 + 33 3 O 1S 0.03091 + 34 2S 0.43516 + 35 3S -1.24061 + 36 4PX 0.00000 + 37 4PY -0.05339 + 38 4PZ -0.01641 + 39 5PX 0.00000 + 40 5PY -0.62814 + 41 5PZ -0.37888 + 42 6D 0 0.18244 + 43 6D+1 0.00000 + 44 6D-1 -0.61438 + 45 6D+2 0.53067 + 46 6D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08451 + 2 2S -0.31111 1.14864 + 3 3S 0.03508 -0.11429 0.30358 + 4 4S 0.03591 -0.14058 0.21786 0.38497 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.02352 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00364 0.01839 -0.01816 -0.10331 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05946 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00959 -0.04842 0.04550 0.25413 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.04228 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00925 -0.03797 0.05770 0.12953 0.00000 + 14 8D 0 0.00115 -0.00613 0.00500 0.03464 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01096 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00108 -0.00766 0.00193 0.05809 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000 + 20 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000 + 21 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 23 4PY -0.01101 0.03031 -0.08783 0.02840 0.00000 + 24 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750 + 26 5PY -0.00551 0.01435 -0.04360 0.02796 0.00000 + 27 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000 + 28 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 + 30 6D-1 -0.00092 0.00287 -0.00675 0.00169 0.00000 + 31 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00365 + 33 3 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000 + 34 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000 + 35 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 37 4PY 0.01101 -0.03031 0.08783 -0.02840 0.00000 + 38 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750 + 40 5PY 0.00551 -0.01435 0.04360 -0.02796 0.00000 + 41 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000 + 42 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 + 44 6D-1 0.00092 -0.00287 0.00675 -0.00169 0.00000 + 45 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00365 + 6 7 8 9 10 + 6 5PY 1.03398 + 7 5PZ 0.00000 1.04563 + 8 6PX 0.00000 0.00000 0.16057 + 9 6PY -0.08115 0.00000 0.00000 0.20575 + 10 6PZ 0.00000 -0.11204 0.00000 0.00000 0.28377 + 11 7PX 0.00000 0.00000 0.09572 0.00000 0.00000 + 12 7PY -0.01302 0.00000 0.00000 0.02784 0.00000 + 13 7PZ 0.00000 -0.05121 0.00000 0.00000 0.12113 + 14 8D 0 0.00000 -0.00272 0.00000 0.00000 0.00671 + 15 8D+1 0.00000 0.00000 -0.02603 0.00000 0.00000 + 16 8D-1 0.02104 0.00000 0.00000 -0.05006 0.00000 + 17 8D+2 0.00000 -0.01717 0.00000 0.00000 0.04070 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00809 -0.00724 0.00000 -0.01257 0.01345 + 20 2S -0.01718 0.01482 0.00000 0.02602 -0.02687 + 21 3S 0.00083 0.01689 0.00000 -0.01873 -0.03214 + 22 4PX 0.00000 0.00000 0.12570 0.00000 0.00000 + 23 4PY 0.05152 -0.05455 0.00000 -0.12629 0.12829 + 24 4PZ -0.04565 0.01669 0.00000 0.10319 -0.04604 + 25 5PX 0.00000 0.00000 0.08606 0.00000 0.00000 + 26 5PY 0.02784 -0.03670 0.00000 -0.06853 0.08599 + 27 5PZ -0.02704 0.01828 0.00000 0.05995 -0.04888 + 28 6D 0 -0.00056 -0.00206 0.00000 0.00111 0.00496 + 29 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000 + 30 6D-1 0.00319 -0.00135 0.00000 -0.00838 0.00379 + 31 6D+2 0.00163 -0.00316 0.00000 -0.00461 0.00794 + 32 6D-2 0.00000 0.00000 -0.00865 0.00000 0.00000 + 33 3 O 1S -0.00809 -0.00724 0.00000 0.01257 0.01345 + 34 2S 0.01718 0.01482 0.00000 -0.02602 -0.02687 + 35 3S -0.00083 0.01689 0.00000 0.01873 -0.03214 + 36 4PX 0.00000 0.00000 0.12570 0.00000 0.00000 + 37 4PY 0.05152 0.05455 0.00000 -0.12629 -0.12829 + 38 4PZ 0.04565 0.01669 0.00000 -0.10319 -0.04604 + 39 5PX 0.00000 0.00000 0.08606 0.00000 0.00000 + 40 5PY 0.02784 0.03670 0.00000 -0.06853 -0.08599 + 41 5PZ 0.02704 0.01828 0.00000 -0.05995 -0.04888 + 42 6D 0 0.00056 -0.00206 0.00000 -0.00111 0.00496 + 43 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000 + 44 6D-1 0.00319 0.00135 0.00000 -0.00838 -0.00379 + 45 6D+2 -0.00163 -0.00316 0.00000 0.00461 0.00794 + 46 6D-2 0.00000 0.00000 0.00865 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.05711 + 12 7PY 0.00000 0.00970 + 13 7PZ 0.00000 0.00000 0.05697 + 14 8D 0 0.00000 0.00000 0.00208 0.01419 + 15 8D+1 -0.01553 0.00000 0.00000 0.00000 0.00422 + 16 8D-1 0.00000 0.00189 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01530 0.01426 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00118 0.00272 0.00309 0.00000 + 20 2S 0.00000 0.00495 -0.00746 -0.00585 0.00000 + 21 3S 0.00000 -0.00180 -0.01442 -0.01111 0.00000 + 22 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039 + 23 4PY 0.00000 0.00639 0.04308 -0.01155 0.00000 + 24 4PZ 0.00000 0.03945 -0.01024 -0.04962 0.00000 + 25 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396 + 26 5PY 0.00000 0.00801 0.03095 -0.00778 0.00000 + 27 5PZ 0.00000 0.02766 -0.01675 -0.03742 0.00000 + 28 6D 0 0.00000 0.00153 0.00192 -0.00142 0.00000 + 29 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081 + 30 6D-1 0.00000 -0.00180 0.00053 0.00144 0.00000 + 31 6D+2 0.00000 0.00022 0.00255 -0.00049 0.00000 + 32 6D-2 -0.00516 0.00000 0.00000 0.00000 0.00140 + 33 3 O 1S 0.00000 0.00118 0.00272 0.00309 0.00000 + 34 2S 0.00000 -0.00495 -0.00746 -0.00585 0.00000 + 35 3S 0.00000 0.00180 -0.01442 -0.01111 0.00000 + 36 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039 + 37 4PY 0.00000 0.00639 -0.04308 0.01155 0.00000 + 38 4PZ 0.00000 -0.03945 -0.01024 -0.04962 0.00000 + 39 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396 + 40 5PY 0.00000 0.00801 -0.03095 0.00778 0.00000 + 41 5PZ 0.00000 -0.02766 -0.01675 -0.03742 0.00000 + 42 6D 0 0.00000 -0.00153 0.00192 -0.00142 0.00000 + 43 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081 + 44 6D-1 0.00000 -0.00180 -0.00053 -0.00144 0.00000 + 45 6D+2 0.00000 -0.00022 0.00255 -0.00049 0.00000 + 46 6D-2 0.00516 0.00000 0.00000 0.00000 -0.00140 + 16 17 18 19 20 + 16 8D-1 0.02637 + 17 8D+2 0.00000 0.01902 + 18 8D-2 0.00000 0.00000 0.02526 + 19 2 O 1S 0.00859 0.00728 0.00000 1.04548 + 20 2S -0.01731 -0.01482 0.00000 -0.09317 0.23088 + 21 3S -0.00976 -0.02033 0.00000 -0.13130 0.26873 + 22 4PX 0.00000 0.00000 0.06685 0.00000 0.00000 + 23 4PY 0.06208 0.00595 0.00000 -0.01768 0.03870 + 24 4PZ 0.01616 -0.05288 0.00000 0.00861 -0.01865 + 25 5PX 0.00000 0.00000 0.05494 0.00000 0.00000 + 26 5PY 0.03970 0.00341 0.00000 -0.01245 0.03229 + 27 5PZ 0.01695 -0.04091 0.00000 0.00566 -0.01479 + 28 6D 0 0.00180 -0.00068 0.00000 0.00017 -0.00001 + 29 6D+1 0.00000 0.00000 0.00190 0.00000 0.00000 + 30 6D-1 0.00099 0.00205 0.00000 0.00076 -0.00137 + 31 6D+2 0.00238 0.00071 0.00000 0.00066 -0.00130 + 32 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 33 3 O 1S -0.00859 0.00728 0.00000 0.00042 -0.00051 + 34 2S 0.01731 -0.01482 0.00000 -0.00051 0.00105 + 35 3S 0.00976 -0.02033 0.00000 -0.00565 0.01057 + 36 4PX 0.00000 0.00000 -0.06685 0.00000 0.00000 + 37 4PY 0.06208 -0.00595 0.00000 0.00420 -0.00851 + 38 4PZ -0.01616 -0.05288 0.00000 -0.00747 0.01177 + 39 5PX 0.00000 0.00000 -0.05494 0.00000 0.00000 + 40 5PY 0.03970 -0.00341 0.00000 0.00119 -0.00296 + 41 5PZ -0.01695 -0.04091 0.00000 -0.00659 0.01139 + 42 6D 0 -0.00180 -0.00068 0.00000 0.00004 -0.00003 + 43 6D+1 0.00000 0.00000 -0.00190 0.00000 0.00000 + 44 6D-1 0.00099 -0.00205 0.00000 -0.00019 0.00020 + 45 6D+2 -0.00238 0.00071 0.00000 0.00015 -0.00015 + 46 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.33303 + 22 4PX 0.00000 0.27538 + 23 4PY 0.09224 0.00000 0.29396 + 24 4PZ -0.04509 0.00000 0.03218 0.36447 + 25 5PX 0.00000 0.21282 0.00000 0.00000 0.16566 + 26 5PY 0.06290 0.00000 0.18891 0.03837 0.00000 + 27 5PZ -0.02733 0.00000 0.03770 0.26395 0.00000 + 28 6D 0 0.00026 0.00000 0.00924 0.01078 0.00000 + 29 6D+1 0.00000 0.00895 0.00000 0.00000 0.00682 + 30 6D-1 0.00124 0.00000 0.00569 -0.01410 0.00000 + 31 6D+2 0.00061 0.00000 0.01267 0.00117 0.00000 + 32 6D-2 0.00000 -0.01499 0.00000 0.00000 -0.01139 + 33 3 O 1S -0.00565 0.00000 -0.00420 -0.00747 0.00000 + 34 2S 0.01057 0.00000 0.00851 0.01177 0.00000 + 35 3S 0.01925 0.00000 0.00315 0.04841 0.00000 + 36 4PX 0.00000 -0.07844 0.00000 0.00000 -0.07798 + 37 4PY -0.00315 0.00000 0.05903 0.02735 0.00000 + 38 4PZ 0.04841 0.00000 -0.02735 0.02064 0.00000 + 39 5PX 0.00000 -0.07798 0.00000 0.00000 -0.07333 + 40 5PY -0.00073 0.00000 0.04113 0.02968 0.00000 + 41 5PZ 0.03849 0.00000 -0.03202 0.02007 0.00000 + 42 6D 0 0.00121 0.00000 -0.00014 -0.00251 0.00000 + 43 6D+1 0.00000 -0.00111 0.00000 0.00000 -0.00145 + 44 6D-1 0.00162 0.00000 -0.00039 -0.00043 0.00000 + 45 6D+2 0.00001 0.00000 0.00041 -0.00158 0.00000 + 46 6D-2 0.00000 -0.00144 0.00000 0.00000 -0.00211 + 26 27 28 29 30 + 26 5PY 0.12371 + 27 5PZ 0.03546 0.19483 + 28 6D 0 0.00652 0.00798 0.00060 + 29 6D+1 0.00000 0.00000 0.00000 0.00030 + 30 6D-1 0.00259 -0.00951 -0.00023 0.00000 0.00081 + 31 6D+2 0.00800 0.00142 0.00043 0.00000 0.00031 + 32 6D-2 0.00000 0.00000 0.00000 -0.00050 0.00000 + 33 3 O 1S -0.00119 -0.00659 0.00004 0.00000 0.00019 + 34 2S 0.00296 0.01139 -0.00003 0.00000 -0.00020 + 35 3S 0.00073 0.03849 0.00121 0.00000 -0.00162 + 36 4PX 0.00000 0.00000 0.00000 -0.00111 0.00000 + 37 4PY 0.04113 0.03202 0.00014 0.00000 -0.00039 + 38 4PZ -0.02968 0.02007 -0.00251 0.00000 0.00043 + 39 5PX 0.00000 0.00000 0.00000 -0.00145 0.00000 + 40 5PY 0.02949 0.02989 0.00064 0.00000 -0.00067 + 41 5PZ -0.02989 0.01939 -0.00199 0.00000 0.00006 + 42 6D 0 -0.00064 -0.00199 -0.00006 0.00000 0.00018 + 43 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 44 6D-1 -0.00067 -0.00006 -0.00018 0.00000 0.00003 + 45 6D+2 0.00007 -0.00154 0.00009 0.00000 0.00012 + 46 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000 + 31 32 33 34 35 + 31 6D+2 0.00063 + 32 6D-2 0.00000 0.00085 + 33 3 O 1S 0.00015 0.00000 1.04548 + 34 2S -0.00015 0.00000 -0.09317 0.23088 + 35 3S 0.00001 0.00000 -0.13130 0.26873 0.33303 + 36 4PX 0.00000 0.00144 0.00000 0.00000 0.00000 + 37 4PY -0.00041 0.00000 0.01768 -0.03870 -0.09224 + 38 4PZ -0.00158 0.00000 0.00861 -0.01865 -0.04509 + 39 5PX 0.00000 0.00211 0.00000 0.00000 0.00000 + 40 5PY -0.00007 0.00000 0.01245 -0.03229 -0.06290 + 41 5PZ -0.00154 0.00000 0.00566 -0.01479 -0.02733 + 42 6D 0 0.00009 0.00000 0.00017 -0.00001 0.00026 + 43 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 + 44 6D-1 -0.00012 0.00000 -0.00076 0.00137 -0.00124 + 45 6D+2 0.00018 0.00000 0.00066 -0.00130 0.00061 + 46 6D-2 0.00000 -0.00008 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.27538 + 37 4PY 0.00000 0.29396 + 38 4PZ 0.00000 -0.03218 0.36447 + 39 5PX 0.21282 0.00000 0.00000 0.16566 + 40 5PY 0.00000 0.18891 -0.03837 0.00000 0.12371 + 41 5PZ 0.00000 -0.03770 0.26395 0.00000 -0.03546 + 42 6D 0 0.00000 -0.00924 0.01078 0.00000 -0.00652 + 43 6D+1 0.00895 0.00000 0.00000 0.00682 0.00000 + 44 6D-1 0.00000 0.00569 0.01410 0.00000 0.00259 + 45 6D+2 0.00000 -0.01267 0.00117 0.00000 -0.00800 + 46 6D-2 0.01499 0.00000 0.00000 0.01139 0.00000 + 41 42 43 44 45 + 41 5PZ 0.19483 + 42 6D 0 0.00798 0.00060 + 43 6D+1 0.00000 0.00000 0.00030 + 44 6D-1 0.00951 0.00023 0.00000 0.00081 + 45 6D+2 0.00142 0.00043 0.00000 -0.00031 0.00063 + 46 6D-2 0.00000 0.00000 0.00050 0.00000 0.00000 + 46 + 46 6D-2 0.00085 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08451 + 2 2S -0.31111 1.14864 + 3 3S 0.03508 -0.11429 0.30358 + 4 4S 0.03591 -0.14058 0.21786 0.38497 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.02352 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00364 0.01839 -0.01816 -0.10331 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05946 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00959 -0.04842 0.04550 0.25413 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.04228 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00925 -0.03797 0.05770 0.12953 0.00000 + 14 8D 0 0.00115 -0.00613 0.00500 0.03464 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01096 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00108 -0.00766 0.00193 0.05809 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000 + 20 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000 + 21 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 23 4PY -0.01101 0.03031 -0.08783 0.02840 0.00000 + 24 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750 + 26 5PY -0.00551 0.01435 -0.04360 0.02796 0.00000 + 27 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000 + 28 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 + 30 6D-1 -0.00092 0.00287 -0.00675 0.00169 0.00000 + 31 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00365 + 33 3 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000 + 34 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000 + 35 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 37 4PY 0.01101 -0.03031 0.08783 -0.02840 0.00000 + 38 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750 + 40 5PY 0.00551 -0.01435 0.04360 -0.02796 0.00000 + 41 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000 + 42 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 + 44 6D-1 0.00092 -0.00287 0.00675 -0.00169 0.00000 + 45 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00365 + 6 7 8 9 10 + 6 5PY 1.03398 + 7 5PZ 0.00000 1.04563 + 8 6PX 0.00000 0.00000 0.16057 + 9 6PY -0.08115 0.00000 0.00000 0.20575 + 10 6PZ 0.00000 -0.11204 0.00000 0.00000 0.28377 + 11 7PX 0.00000 0.00000 0.09572 0.00000 0.00000 + 12 7PY -0.01302 0.00000 0.00000 0.02784 0.00000 + 13 7PZ 0.00000 -0.05121 0.00000 0.00000 0.12113 + 14 8D 0 0.00000 -0.00272 0.00000 0.00000 0.00671 + 15 8D+1 0.00000 0.00000 -0.02603 0.00000 0.00000 + 16 8D-1 0.02104 0.00000 0.00000 -0.05006 0.00000 + 17 8D+2 0.00000 -0.01717 0.00000 0.00000 0.04070 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00809 -0.00724 0.00000 -0.01257 0.01345 + 20 2S -0.01718 0.01482 0.00000 0.02602 -0.02687 + 21 3S 0.00083 0.01689 0.00000 -0.01873 -0.03214 + 22 4PX 0.00000 0.00000 0.12570 0.00000 0.00000 + 23 4PY 0.05152 -0.05455 0.00000 -0.12629 0.12829 + 24 4PZ -0.04565 0.01669 0.00000 0.10319 -0.04604 + 25 5PX 0.00000 0.00000 0.08606 0.00000 0.00000 + 26 5PY 0.02784 -0.03670 0.00000 -0.06853 0.08599 + 27 5PZ -0.02704 0.01828 0.00000 0.05995 -0.04888 + 28 6D 0 -0.00056 -0.00206 0.00000 0.00111 0.00496 + 29 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000 + 30 6D-1 0.00319 -0.00135 0.00000 -0.00838 0.00379 + 31 6D+2 0.00163 -0.00316 0.00000 -0.00461 0.00794 + 32 6D-2 0.00000 0.00000 -0.00865 0.00000 0.00000 + 33 3 O 1S -0.00809 -0.00724 0.00000 0.01257 0.01345 + 34 2S 0.01718 0.01482 0.00000 -0.02602 -0.02687 + 35 3S -0.00083 0.01689 0.00000 0.01873 -0.03214 + 36 4PX 0.00000 0.00000 0.12570 0.00000 0.00000 + 37 4PY 0.05152 0.05455 0.00000 -0.12629 -0.12829 + 38 4PZ 0.04565 0.01669 0.00000 -0.10319 -0.04604 + 39 5PX 0.00000 0.00000 0.08606 0.00000 0.00000 + 40 5PY 0.02784 0.03670 0.00000 -0.06853 -0.08599 + 41 5PZ 0.02704 0.01828 0.00000 -0.05995 -0.04888 + 42 6D 0 0.00056 -0.00206 0.00000 -0.00111 0.00496 + 43 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000 + 44 6D-1 0.00319 0.00135 0.00000 -0.00838 -0.00379 + 45 6D+2 -0.00163 -0.00316 0.00000 0.00461 0.00794 + 46 6D-2 0.00000 0.00000 0.00865 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.05711 + 12 7PY 0.00000 0.00970 + 13 7PZ 0.00000 0.00000 0.05697 + 14 8D 0 0.00000 0.00000 0.00208 0.01419 + 15 8D+1 -0.01553 0.00000 0.00000 0.00000 0.00422 + 16 8D-1 0.00000 0.00189 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01530 0.01426 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00118 0.00272 0.00309 0.00000 + 20 2S 0.00000 0.00495 -0.00746 -0.00585 0.00000 + 21 3S 0.00000 -0.00180 -0.01442 -0.01111 0.00000 + 22 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039 + 23 4PY 0.00000 0.00639 0.04308 -0.01155 0.00000 + 24 4PZ 0.00000 0.03945 -0.01024 -0.04962 0.00000 + 25 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396 + 26 5PY 0.00000 0.00801 0.03095 -0.00778 0.00000 + 27 5PZ 0.00000 0.02766 -0.01675 -0.03742 0.00000 + 28 6D 0 0.00000 0.00153 0.00192 -0.00142 0.00000 + 29 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081 + 30 6D-1 0.00000 -0.00180 0.00053 0.00144 0.00000 + 31 6D+2 0.00000 0.00022 0.00255 -0.00049 0.00000 + 32 6D-2 -0.00516 0.00000 0.00000 0.00000 0.00140 + 33 3 O 1S 0.00000 0.00118 0.00272 0.00309 0.00000 + 34 2S 0.00000 -0.00495 -0.00746 -0.00585 0.00000 + 35 3S 0.00000 0.00180 -0.01442 -0.01111 0.00000 + 36 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039 + 37 4PY 0.00000 0.00639 -0.04308 0.01155 0.00000 + 38 4PZ 0.00000 -0.03945 -0.01024 -0.04962 0.00000 + 39 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396 + 40 5PY 0.00000 0.00801 -0.03095 0.00778 0.00000 + 41 5PZ 0.00000 -0.02766 -0.01675 -0.03742 0.00000 + 42 6D 0 0.00000 -0.00153 0.00192 -0.00142 0.00000 + 43 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081 + 44 6D-1 0.00000 -0.00180 -0.00053 -0.00144 0.00000 + 45 6D+2 0.00000 -0.00022 0.00255 -0.00049 0.00000 + 46 6D-2 0.00516 0.00000 0.00000 0.00000 -0.00140 + 16 17 18 19 20 + 16 8D-1 0.02637 + 17 8D+2 0.00000 0.01902 + 18 8D-2 0.00000 0.00000 0.02526 + 19 2 O 1S 0.00859 0.00728 0.00000 1.04548 + 20 2S -0.01731 -0.01482 0.00000 -0.09317 0.23088 + 21 3S -0.00976 -0.02033 0.00000 -0.13130 0.26873 + 22 4PX 0.00000 0.00000 0.06685 0.00000 0.00000 + 23 4PY 0.06208 0.00595 0.00000 -0.01768 0.03870 + 24 4PZ 0.01616 -0.05288 0.00000 0.00861 -0.01865 + 25 5PX 0.00000 0.00000 0.05494 0.00000 0.00000 + 26 5PY 0.03970 0.00341 0.00000 -0.01245 0.03229 + 27 5PZ 0.01695 -0.04091 0.00000 0.00566 -0.01479 + 28 6D 0 0.00180 -0.00068 0.00000 0.00017 -0.00001 + 29 6D+1 0.00000 0.00000 0.00190 0.00000 0.00000 + 30 6D-1 0.00099 0.00205 0.00000 0.00076 -0.00137 + 31 6D+2 0.00238 0.00071 0.00000 0.00066 -0.00130 + 32 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 33 3 O 1S -0.00859 0.00728 0.00000 0.00042 -0.00051 + 34 2S 0.01731 -0.01482 0.00000 -0.00051 0.00105 + 35 3S 0.00976 -0.02033 0.00000 -0.00565 0.01057 + 36 4PX 0.00000 0.00000 -0.06685 0.00000 0.00000 + 37 4PY 0.06208 -0.00595 0.00000 0.00420 -0.00851 + 38 4PZ -0.01616 -0.05288 0.00000 -0.00747 0.01177 + 39 5PX 0.00000 0.00000 -0.05494 0.00000 0.00000 + 40 5PY 0.03970 -0.00341 0.00000 0.00119 -0.00296 + 41 5PZ -0.01695 -0.04091 0.00000 -0.00659 0.01139 + 42 6D 0 -0.00180 -0.00068 0.00000 0.00004 -0.00003 + 43 6D+1 0.00000 0.00000 -0.00190 0.00000 0.00000 + 44 6D-1 0.00099 -0.00205 0.00000 -0.00019 0.00020 + 45 6D+2 -0.00238 0.00071 0.00000 0.00015 -0.00015 + 46 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.33303 + 22 4PX 0.00000 0.27538 + 23 4PY 0.09224 0.00000 0.29396 + 24 4PZ -0.04509 0.00000 0.03218 0.36447 + 25 5PX 0.00000 0.21282 0.00000 0.00000 0.16566 + 26 5PY 0.06290 0.00000 0.18891 0.03837 0.00000 + 27 5PZ -0.02733 0.00000 0.03770 0.26395 0.00000 + 28 6D 0 0.00026 0.00000 0.00924 0.01078 0.00000 + 29 6D+1 0.00000 0.00895 0.00000 0.00000 0.00682 + 30 6D-1 0.00124 0.00000 0.00569 -0.01410 0.00000 + 31 6D+2 0.00061 0.00000 0.01267 0.00117 0.00000 + 32 6D-2 0.00000 -0.01499 0.00000 0.00000 -0.01139 + 33 3 O 1S -0.00565 0.00000 -0.00420 -0.00747 0.00000 + 34 2S 0.01057 0.00000 0.00851 0.01177 0.00000 + 35 3S 0.01925 0.00000 0.00315 0.04841 0.00000 + 36 4PX 0.00000 -0.07844 0.00000 0.00000 -0.07798 + 37 4PY -0.00315 0.00000 0.05903 0.02735 0.00000 + 38 4PZ 0.04841 0.00000 -0.02735 0.02064 0.00000 + 39 5PX 0.00000 -0.07798 0.00000 0.00000 -0.07333 + 40 5PY -0.00073 0.00000 0.04113 0.02968 0.00000 + 41 5PZ 0.03849 0.00000 -0.03202 0.02007 0.00000 + 42 6D 0 0.00121 0.00000 -0.00014 -0.00251 0.00000 + 43 6D+1 0.00000 -0.00111 0.00000 0.00000 -0.00145 + 44 6D-1 0.00162 0.00000 -0.00039 -0.00043 0.00000 + 45 6D+2 0.00001 0.00000 0.00041 -0.00158 0.00000 + 46 6D-2 0.00000 -0.00144 0.00000 0.00000 -0.00211 + 26 27 28 29 30 + 26 5PY 0.12371 + 27 5PZ 0.03546 0.19483 + 28 6D 0 0.00652 0.00798 0.00060 + 29 6D+1 0.00000 0.00000 0.00000 0.00030 + 30 6D-1 0.00259 -0.00951 -0.00023 0.00000 0.00081 + 31 6D+2 0.00800 0.00142 0.00043 0.00000 0.00031 + 32 6D-2 0.00000 0.00000 0.00000 -0.00050 0.00000 + 33 3 O 1S -0.00119 -0.00659 0.00004 0.00000 0.00019 + 34 2S 0.00296 0.01139 -0.00003 0.00000 -0.00020 + 35 3S 0.00073 0.03849 0.00121 0.00000 -0.00162 + 36 4PX 0.00000 0.00000 0.00000 -0.00111 0.00000 + 37 4PY 0.04113 0.03202 0.00014 0.00000 -0.00039 + 38 4PZ -0.02968 0.02007 -0.00251 0.00000 0.00043 + 39 5PX 0.00000 0.00000 0.00000 -0.00145 0.00000 + 40 5PY 0.02949 0.02989 0.00064 0.00000 -0.00067 + 41 5PZ -0.02989 0.01939 -0.00199 0.00000 0.00006 + 42 6D 0 -0.00064 -0.00199 -0.00006 0.00000 0.00018 + 43 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 44 6D-1 -0.00067 -0.00006 -0.00018 0.00000 0.00003 + 45 6D+2 0.00007 -0.00154 0.00009 0.00000 0.00012 + 46 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000 + 31 32 33 34 35 + 31 6D+2 0.00063 + 32 6D-2 0.00000 0.00085 + 33 3 O 1S 0.00015 0.00000 1.04548 + 34 2S -0.00015 0.00000 -0.09317 0.23088 + 35 3S 0.00001 0.00000 -0.13130 0.26873 0.33303 + 36 4PX 0.00000 0.00144 0.00000 0.00000 0.00000 + 37 4PY -0.00041 0.00000 0.01768 -0.03870 -0.09224 + 38 4PZ -0.00158 0.00000 0.00861 -0.01865 -0.04509 + 39 5PX 0.00000 0.00211 0.00000 0.00000 0.00000 + 40 5PY -0.00007 0.00000 0.01245 -0.03229 -0.06290 + 41 5PZ -0.00154 0.00000 0.00566 -0.01479 -0.02733 + 42 6D 0 0.00009 0.00000 0.00017 -0.00001 0.00026 + 43 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 + 44 6D-1 -0.00012 0.00000 -0.00076 0.00137 -0.00124 + 45 6D+2 0.00018 0.00000 0.00066 -0.00130 0.00061 + 46 6D-2 0.00000 -0.00008 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.27538 + 37 4PY 0.00000 0.29396 + 38 4PZ 0.00000 -0.03218 0.36447 + 39 5PX 0.21282 0.00000 0.00000 0.16566 + 40 5PY 0.00000 0.18891 -0.03837 0.00000 0.12371 + 41 5PZ 0.00000 -0.03770 0.26395 0.00000 -0.03546 + 42 6D 0 0.00000 -0.00924 0.01078 0.00000 -0.00652 + 43 6D+1 0.00895 0.00000 0.00000 0.00682 0.00000 + 44 6D-1 0.00000 0.00569 0.01410 0.00000 0.00259 + 45 6D+2 0.00000 -0.01267 0.00117 0.00000 -0.00800 + 46 6D-2 0.01499 0.00000 0.00000 0.01139 0.00000 + 41 42 43 44 45 + 41 5PZ 0.19483 + 42 6D 0 0.00798 0.00060 + 43 6D+1 0.00000 0.00000 0.00030 + 44 6D-1 0.00951 0.00023 0.00000 0.00081 + 45 6D+2 0.00142 0.00043 0.00000 -0.00031 0.00063 + 46 6D-2 0.00000 0.00000 0.00050 0.00000 0.00000 + 46 + 46 6D-2 0.00085 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16901 + 2 2S -0.16909 2.29728 + 3 3S -0.00322 -0.03919 0.60717 + 4 4S 0.00312 -0.08350 0.36905 0.76994 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.04704 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03942 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00755 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00010 0.00107 0.00000 + 20 2S 0.00000 -0.00002 -0.00259 -0.01062 0.00000 + 21 3S -0.00009 0.00207 -0.03289 -0.05435 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019 + 23 4PY 0.00001 -0.00049 0.02084 -0.00585 0.00000 + 24 4PZ 0.00000 -0.00002 0.00526 -0.01321 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00217 + 26 5PY 0.00023 -0.00427 0.03691 -0.02248 0.00000 + 27 5PZ -0.00002 0.00184 0.00192 -0.05063 0.00000 + 28 6D 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 30 6D-1 0.00000 -0.00008 0.00131 -0.00013 0.00000 + 31 6D+2 0.00000 -0.00006 0.00091 -0.00012 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004 + 33 3 O 1S 0.00000 0.00000 0.00010 0.00107 0.00000 + 34 2S 0.00000 -0.00002 -0.00259 -0.01062 0.00000 + 35 3S -0.00009 0.00207 -0.03289 -0.05435 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019 + 37 4PY 0.00001 -0.00049 0.02084 -0.00585 0.00000 + 38 4PZ 0.00000 -0.00002 0.00526 -0.01321 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00217 + 40 5PY 0.00023 -0.00427 0.03691 -0.02248 0.00000 + 41 5PZ -0.00002 0.00184 0.00192 -0.05063 0.00000 + 42 6D 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 44 6D-1 0.00000 -0.00008 0.00131 -0.00013 0.00000 + 45 6D+2 0.00000 -0.00006 0.00091 -0.00012 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004 + 6 7 8 9 10 + 6 5PY 2.06795 + 7 5PZ 0.00000 2.09126 + 8 6PX 0.00000 0.00000 0.32113 + 9 6PY -0.05381 0.00000 0.00000 0.41151 + 10 6PZ 0.00000 -0.07429 0.00000 0.00000 0.56755 + 11 7PX 0.00000 0.00000 0.11962 0.00000 0.00000 + 12 7PY -0.00233 0.00000 0.00000 0.03479 0.00000 + 13 7PZ 0.00000 -0.00914 0.00000 0.00000 0.15136 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 -0.00064 -0.00040 + 20 2S -0.00023 -0.00012 0.00000 0.00928 0.00562 + 21 3S 0.00006 -0.00069 0.00000 -0.01108 0.01115 + 22 4PX 0.00000 0.00000 0.01391 0.00000 0.00000 + 23 4PY -0.00120 -0.00086 0.00000 0.03818 0.03107 + 24 4PZ -0.00072 -0.00010 0.00000 0.02499 0.00144 + 25 5PX 0.00000 0.00000 0.04138 0.00000 0.00000 + 26 5PY -0.00279 -0.00340 0.00000 0.03122 0.04722 + 27 5PZ -0.00251 0.00006 0.00000 0.03292 -0.00776 + 28 6D 0 0.00000 -0.00002 0.00000 0.00005 0.00076 + 29 6D+1 0.00000 0.00000 0.00051 0.00000 0.00000 + 30 6D-1 -0.00014 -0.00003 0.00000 0.00243 0.00021 + 31 6D+2 -0.00005 -0.00008 0.00000 0.00074 0.00155 + 32 6D-2 0.00000 0.00000 0.00151 0.00000 0.00000 + 33 3 O 1S 0.00000 0.00000 0.00000 -0.00064 -0.00040 + 34 2S -0.00023 -0.00012 0.00000 0.00928 0.00562 + 35 3S 0.00006 -0.00069 0.00000 -0.01108 0.01115 + 36 4PX 0.00000 0.00000 0.01391 0.00000 0.00000 + 37 4PY -0.00120 -0.00086 0.00000 0.03818 0.03107 + 38 4PZ -0.00072 -0.00010 0.00000 0.02499 0.00144 + 39 5PX 0.00000 0.00000 0.04138 0.00000 0.00000 + 40 5PY -0.00279 -0.00340 0.00000 0.03122 0.04722 + 41 5PZ -0.00251 0.00006 0.00000 0.03292 -0.00776 + 42 6D 0 0.00000 -0.00002 0.00000 0.00005 0.00076 + 43 6D+1 0.00000 0.00000 0.00051 0.00000 0.00000 + 44 6D-1 -0.00014 -0.00003 0.00000 0.00243 0.00021 + 45 6D+2 -0.00005 -0.00008 0.00000 0.00074 0.00155 + 46 6D-2 0.00000 0.00000 0.00151 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.11422 + 12 7PY 0.00000 0.01939 + 13 7PZ 0.00000 0.00000 0.11394 + 14 8D 0 0.00000 0.00000 0.00000 0.02839 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00845 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00016 -0.00021 -0.00005 0.00000 + 20 2S 0.00000 0.00336 0.00297 0.00043 0.00000 + 21 3S 0.00000 -0.00191 0.00896 0.00077 0.00000 + 22 4PX 0.01642 0.00000 0.00000 0.00000 0.00317 + 23 4PY 0.00000 -0.00054 0.00765 0.00074 0.00000 + 24 4PZ 0.00000 0.00701 -0.00117 0.01151 0.00000 + 25 5PX 0.04477 0.00000 0.00000 0.00000 0.00483 + 26 5PY 0.00000 -0.00021 0.01630 0.00185 0.00000 + 27 5PZ 0.00000 0.01457 -0.00943 0.01719 0.00000 + 28 6D 0 0.00000 0.00009 0.00018 0.00030 0.00000 + 29 6D+1 0.00022 0.00000 0.00000 0.00000 0.00003 + 30 6D-1 0.00000 0.00005 -0.00003 0.00033 0.00000 + 31 6D+2 0.00000 0.00001 0.00013 0.00008 0.00000 + 32 6D-2 0.00066 0.00000 0.00000 0.00000 0.00035 + 33 3 O 1S 0.00000 -0.00016 -0.00021 -0.00005 0.00000 + 34 2S 0.00000 0.00336 0.00297 0.00043 0.00000 + 35 3S 0.00000 -0.00191 0.00896 0.00077 0.00000 + 36 4PX 0.01642 0.00000 0.00000 0.00000 0.00317 + 37 4PY 0.00000 -0.00054 0.00765 0.00074 0.00000 + 38 4PZ 0.00000 0.00701 -0.00117 0.01151 0.00000 + 39 5PX 0.04477 0.00000 0.00000 0.00000 0.00483 + 40 5PY 0.00000 -0.00021 0.01630 0.00185 0.00000 + 41 5PZ 0.00000 0.01457 -0.00943 0.01719 0.00000 + 42 6D 0 0.00000 0.00009 0.00018 0.00030 0.00000 + 43 6D+1 0.00022 0.00000 0.00000 0.00000 0.00003 + 44 6D-1 0.00000 0.00005 -0.00003 0.00033 0.00000 + 45 6D+2 0.00000 0.00001 0.00013 0.00008 0.00000 + 46 6D-2 0.00066 0.00000 0.00000 0.00000 0.00035 + 16 17 18 19 20 + 16 8D-1 0.05275 + 17 8D+2 0.00000 0.03804 + 18 8D-2 0.00000 0.00000 0.05051 + 19 2 O 1S -0.00083 -0.00060 0.00000 2.09097 + 20 2S 0.00825 0.00603 0.00000 -0.04196 0.46176 + 21 3S 0.00441 0.00782 0.00000 -0.04827 0.42578 + 22 4PX 0.00000 0.00000 0.01773 0.00000 0.00000 + 23 4PY 0.02647 0.00137 0.00000 0.00000 0.00000 + 24 4PZ -0.00123 0.01538 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.03239 0.00000 0.00000 + 26 5PY 0.01281 -0.00007 0.00000 0.00000 0.00000 + 27 5PZ 0.00335 0.01367 0.00000 0.00000 0.00000 + 28 6D 0 0.00041 0.00012 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 30 6D-1 0.00009 0.00045 0.00000 0.00000 0.00000 + 31 6D+2 0.00052 0.00006 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00096 0.00000 0.00000 + 33 3 O 1S -0.00083 -0.00060 0.00000 0.00000 0.00000 + 34 2S 0.00825 0.00603 0.00000 0.00000 0.00000 + 35 3S 0.00441 0.00782 0.00000 0.00000 0.00010 + 36 4PX 0.00000 0.00000 0.01773 0.00000 0.00000 + 37 4PY 0.02647 0.00137 0.00000 0.00000 0.00000 + 38 4PZ -0.00123 0.01538 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.03239 0.00000 0.00000 + 40 5PY 0.01281 -0.00007 0.00000 0.00001 -0.00015 + 41 5PZ 0.00335 0.01367 0.00000 0.00000 0.00000 + 42 6D 0 0.00041 0.00012 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 44 6D-1 0.00009 0.00045 0.00000 0.00000 0.00000 + 45 6D+2 0.00052 0.00006 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00096 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.66607 + 22 4PX 0.00000 0.55077 + 23 4PY 0.00000 0.00000 0.58792 + 24 4PZ 0.00000 0.00000 0.00000 0.72895 + 25 5PX 0.00000 0.21336 0.00000 0.00000 0.33132 + 26 5PY 0.00000 0.00000 0.18939 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.26462 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 2S 0.00010 0.00000 0.00000 0.00000 0.00000 + 35 3S 0.00136 0.00000 -0.00005 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00059 + 37 4PY -0.00005 0.00000 -0.00001 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 -0.00059 0.00000 0.00000 -0.00698 + 40 5PY -0.00016 0.00000 -0.00270 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00015 0.00000 + 42 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00003 + 26 27 28 29 30 + 26 5PY 0.24742 + 27 5PZ 0.00000 0.38967 + 28 6D 0 0.00000 0.00000 0.00120 + 29 6D+1 0.00000 0.00000 0.00000 0.00060 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00161 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 + 34 2S -0.00015 0.00000 0.00000 0.00000 0.00000 + 35 3S -0.00016 0.00000 -0.00001 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00270 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 0.00015 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.01429 0.00000 -0.00002 0.00000 0.00000 + 41 5PZ 0.00000 0.00185 0.00000 0.00000 0.00000 + 42 6D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6D+2 0.00126 + 32 6D-2 0.00000 0.00170 + 33 3 O 1S 0.00000 0.00000 2.09097 + 34 2S 0.00000 0.00000 -0.04196 0.46176 + 35 3S 0.00000 0.00000 -0.04827 0.42578 0.66607 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.55077 + 37 4PY 0.00000 0.58792 + 38 4PZ 0.00000 0.00000 0.72895 + 39 5PX 0.21336 0.00000 0.00000 0.33132 + 40 5PY 0.00000 0.18939 0.00000 0.00000 0.24742 + 41 5PZ 0.00000 0.00000 0.26462 0.00000 0.00000 + 42 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 5PZ 0.38967 + 42 6D 0 0.00000 0.00120 + 43 6D+1 0.00000 0.00000 0.00060 + 44 6D-1 0.00000 0.00000 0.00000 0.00161 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00126 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 6D-2 0.00170 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00009 1.00004 1.00004 0.00000 + 2 2S 2.00341 1.00170 1.00170 0.00000 + 3 3S 0.99745 0.49872 0.49872 0.00000 + 4 4S 0.74595 0.37297 0.37297 0.00000 + 5 5PX 1.99526 0.99763 0.99763 0.00000 + 6 5PY 1.99665 0.99833 0.99833 0.00000 + 7 5PZ 1.99737 0.99868 0.99868 0.00000 + 8 6PX 0.51595 0.25798 0.25798 0.00000 + 9 6PY 0.64867 0.32433 0.32433 0.00000 + 10 6PZ 0.82636 0.41318 0.41318 0.00000 + 11 7PX 0.35042 0.17521 0.17521 0.00000 + 12 7PY 0.09641 0.04820 0.04820 0.00000 + 13 7PZ 0.30685 0.15342 0.15342 0.00000 + 14 8D 0 0.09469 0.04735 0.04735 0.00000 + 15 8D+1 0.02519 0.01260 0.01260 0.00000 + 16 8D-1 0.16124 0.08062 0.08062 0.00000 + 17 8D+2 0.12651 0.06326 0.06326 0.00000 + 18 8D-2 0.15362 0.07681 0.07681 0.00000 + 19 2 O 1S 1.99902 0.99951 0.99951 0.00000 + 20 2S 0.86790 0.43395 0.43395 0.00000 + 21 3S 0.97904 0.48952 0.48952 0.00000 + 22 4PX 0.81458 0.40729 0.40729 0.00000 + 23 4PY 0.89194 0.44597 0.44597 0.00000 + 24 4PZ 1.04289 0.52144 0.52144 0.00000 + 25 5PX 0.65828 0.32914 0.32914 0.00000 + 26 5PY 0.53281 0.26641 0.26641 0.00000 + 27 5PZ 0.67145 0.33573 0.33573 0.00000 + 28 6D 0 0.00310 0.00155 0.00155 0.00000 + 29 6D+1 0.00182 0.00091 0.00091 0.00000 + 30 6D-1 0.00607 0.00304 0.00304 0.00000 + 31 6D+2 0.00496 0.00248 0.00248 0.00000 + 32 6D-2 0.00510 0.00255 0.00255 0.00000 + 33 3 O 1S 1.99902 0.99951 0.99951 0.00000 + 34 2S 0.86790 0.43395 0.43395 0.00000 + 35 3S 0.97904 0.48952 0.48952 0.00000 + 36 4PX 0.81458 0.40729 0.40729 0.00000 + 37 4PY 0.89194 0.44597 0.44597 0.00000 + 38 4PZ 1.04289 0.52144 0.52144 0.00000 + 39 5PX 0.65828 0.32914 0.32914 0.00000 + 40 5PY 0.53281 0.26641 0.26641 0.00000 + 41 5PZ 0.67145 0.33573 0.33573 0.00000 + 42 6D 0 0.00310 0.00155 0.00155 0.00000 + 43 6D+1 0.00182 0.00091 0.00091 0.00000 + 44 6D-1 0.00607 0.00304 0.00304 0.00000 + 45 6D+2 0.00496 0.00248 0.00248 0.00000 + 46 6D-2 0.00510 0.00255 0.00255 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 14.168333 0.436877 0.436877 + 2 O 0.436877 8.067049 -0.024970 + 3 O 0.436877 -0.024970 8.067049 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.957912 0.000000 + 2 O -0.478956 0.000000 + 3 O -0.478956 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.957912 0.000000 + 2 O -0.478956 0.000000 + 3 O -0.478956 0.000000 + Electronic spatial extent (au): = 156.3483 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2533 Tot= 2.2533 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.2958 YY= -28.0400 ZZ= -22.4948 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.3144 YY= -4.4298 ZZ= 1.1154 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3648 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.1822 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.5700 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.9870 YYYY= -130.6671 ZZZZ= -38.6856 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -22.8051 XXZZ= -8.9760 YYZZ= -26.8026 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.075175357906D+02 E-N=-1.515485011363D+03 KE= 5.470255888892D+02 + Symmetry A1 KE= 3.940490209354D+02 + Symmetry A2 KE= 4.295127533814D+00 + Symmetry B1 KE= 3.903761147666D+01 + Symmetry B2 KE= 1.096438289433D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -92.188557 121.180772 + 2 (B2)--O -20.619213 29.204192 + 3 (A1)--O -20.619184 29.204586 + 4 (A1)--O -9.171809 18.715902 + 5 (B2)--O -6.854036 17.587086 + 6 (B1)--O -6.851660 17.592521 + 7 (A1)--O -6.849887 17.605988 + 8 (A1)--O -1.499788 2.790710 + 9 (B2)--O -1.394833 2.974665 + 10 (A1)--O -0.868837 2.993315 + 11 (B2)--O -0.689603 2.682171 + 12 (A1)--O -0.687298 2.110123 + 13 (B1)--O -0.656093 1.926285 + 14 (B2)--O -0.528845 2.373801 + 15 (A2)--O -0.504052 2.147564 + 16 (A1)--O -0.482747 2.423115 + 17 (B1)--V 0.019802 2.257800 + 18 (A1)--V 0.242652 2.086600 + 19 (B2)--V 0.249312 1.567879 + 20 (A1)--V 0.582717 2.702838 + 21 (B1)--V 0.586528 2.656694 + 22 (A1)--V 0.634166 3.154058 + 23 (B2)--V 0.683792 3.086213 + 24 (B1)--V 0.773371 2.007379 + 25 (A1)--V 0.800797 2.086214 + 26 (A2)--V 0.824897 2.154675 + 27 (A1)--V 0.987741 2.618056 + 28 (B2)--V 1.010412 2.753757 + 29 (A1)--V 1.215889 3.370467 + 30 (A2)--V 1.223322 3.592369 + 31 (B1)--V 1.302943 3.663558 + 32 (B2)--V 1.303704 3.645458 + 33 (A1)--V 1.360023 4.206032 + 34 (B2)--V 1.538440 4.748993 + 35 (B2)--V 1.915574 4.194843 + 36 (A1)--V 2.066459 4.099729 + 37 (A2)--V 2.893287 4.149932 + 38 (B2)--V 2.895725 4.164505 + 39 (B1)--V 2.902175 4.172165 + 40 (A1)--V 2.924126 4.181629 + 41 (B2)--V 2.969466 4.339516 + 42 (B1)--V 3.064293 4.452722 + 43 (A2)--V 3.145820 4.492256 + 44 (A1)--V 3.293603 4.730676 + 45 (A1)--V 3.599235 5.565268 + 46 (B2)--V 3.699020 5.753525 + Total kinetic energy from orbitals= 5.470255888892D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O2S1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1 + .44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547. + 178617\MP2=-547.6991433\MP3=-547.682076\PUHF=-547.178617\PMP2-0=-547.6 + 991433\MP4SDQ=-547.700568\CCSD=-547.6959071\CCSD(T)=-547.7167092\RMSD= + 2.958e-09\PG=C02V [C2(S1),SGV(O2)]\\@ + + + BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. + -- E.P.WHIPPLE + Job cpu time: 0 days 0 hours 0 minutes 30.3 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:07:12 2019. diff --git a/Ref/Molecules/g09/Si2.inp b/Ref/Molecules/g09/Si2.inp deleted file mode 100644 index ade5411..0000000 --- a/Ref/Molecules/g09/Si2.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,3 -Si -Si,1,R - -R=2.27042797 diff --git a/Ref/Molecules/g09/Si2.out b/Ref/Molecules/g09/Si2.out new file mode 100644 index 0000000..ea22908 --- /dev/null +++ b/Ref/Molecules/g09/Si2.out @@ -0,0 +1,1624 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2.inp + Output=Si2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40024.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40025. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:07:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + Si 1 R + Variables: + R 2.27043 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 28 + AtmWgt= 27.9769284 27.9769284 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 14.0000000 + Leave Link 101 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.270428 + --------------------------------------------------------------------- + Stoichiometry Si2(3) + Framework group D*H[C*(Si.Si)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.135214 + 2 14 0 0.000000 0.000000 -1.135214 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069 + Leave Link 202 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 15 alpha electrons 13 beta electrons + nuclear repulsion energy 45.6824591020 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 1.92D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -577.061999085023 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1111824. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -577.736418995362 + DIIS: error= 3.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -577.736418995362 IErMin= 1 ErrMin= 3.89D-02 + ErrMax= 3.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-02 BMatP= 3.67D-02 + IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.149 Goal= None Shift= 0.000 + GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.21D-03 MaxDP=2.94D-02 OVMax= 3.38D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -577.745484837109 Delta-E= -0.009065841747 Rises=F Damp=T + DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -577.745484837109 IErMin= 2 ErrMin= 1.97D-02 + ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-03 BMatP= 3.67D-02 + IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 + Coeff-Com: -0.103D+01 0.203D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.827D+00 0.183D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=2.53D-03 MaxDP=1.71D-02 DE=-9.07D-03 OVMax= 8.38D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -577.755932174614 Delta-E= -0.010447337505 Rises=F Damp=F + DIIS: error= 3.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -577.755932174614 IErMin= 3 ErrMin= 3.34D-03 + ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 9.65D-03 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 + Coeff-Com: -0.466D+00 0.888D+00 0.578D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.450D+00 0.858D+00 0.592D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.11D-04 MaxDP=3.75D-03 DE=-1.04D-02 OVMax= 3.20D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -577.756220522417 Delta-E= -0.000288347803 Rises=F Damp=F + DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -577.756220522417 IErMin= 4 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 1.98D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.685D-03-0.198D-02-0.915D+00 0.192D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.674D-03-0.195D-02-0.901D+00 0.190D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.39D-04 MaxDP=3.74D-03 DE=-2.88D-04 OVMax= 3.63D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -577.756319009230 Delta-E= -0.000098486813 Rises=F Damp=F + DIIS: error= 7.99D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -577.756319009230 IErMin= 5 ErrMin= 7.99D-05 + ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.73D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01 + Coeff: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.78D-05 MaxDP=6.13D-04 DE=-9.85D-05 OVMax= 3.28D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -577.756319568461 Delta-E= -0.000000559231 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -577.756319568461 IErMin= 6 ErrMin= 2.25D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 1.88D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01 + Coeff: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.13D-06 MaxDP=3.92D-05 DE=-5.59D-07 OVMax= 1.36D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -577.756319583768 Delta-E= -0.000000015308 Rises=F Damp=F + DIIS: error= 4.24D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -577.756319583768 IErMin= 7 ErrMin= 4.24D-06 + ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 8.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01 + Coeff-Com: 0.101D+01 + Coeff: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01 + Coeff: 0.101D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=6.86D-06 DE=-1.53D-08 OVMax= 3.79D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -577.756319584229 Delta-E= -0.000000000461 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -577.756319584229 IErMin= 8 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 2.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01 + Coeff-Com: -0.879D-01 0.116D+01 + Coeff: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01 + Coeff: -0.879D-01 0.116D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.40D-07 MaxDP=2.75D-06 DE=-4.61D-10 OVMax= 1.82D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -577.756319584278 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 1.50D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -577.756319584278 IErMin= 9 ErrMin= 1.50D-07 + ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 2.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01 + Coeff-Com: -0.558D-02-0.261D+00 0.125D+01 + Coeff: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01 + Coeff: -0.558D-02-0.261D+00 0.125D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=5.24D-07 DE=-4.87D-11 OVMax= 5.89D-08 + + Cycle 10 Pass 1 IDiag 1: + E= -577.756319584279 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.68D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -577.756319584279 IErMin=10 ErrMin= 2.68D-08 + ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02 + Coeff-Com: 0.342D-03 0.386D-01-0.280D+00 0.124D+01 + Coeff: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02 + Coeff: 0.342D-03 0.386D-01-0.280D+00 0.124D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.24D-09 MaxDP=4.93D-08 DE=-6.82D-13 OVMax= 4.04D-09 + + SCF Done: E(ROHF) = -577.756319584 A.U. after 10 cycles + NFock= 10 Conv=0.52D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.777324586795D+02 PE=-1.470309101000D+03 EE= 2.691378636340D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.52D-04 + Largest core mixing into a valence orbital is 1.74D-04 + Largest valence mixing into a core orbital is 2.65D-04 + Largest core mixing into a valence orbital is 1.86D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 15 NBE= 13 NFC= 10 NFV= 0 + NROrb= 26 NOA= 5 NOB= 3 NVA= 21 NVB= 23 + Singles contribution to E2= -0.1722185105D-02 + Leave Link 801 at Tue Mar 26 00:07:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33342613 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 55510 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1507791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33342613 + LASXX= 3118 LTotXX= 3118 LenRXX= 5530 + LTotAB= 2412 MaxLAS= 33306 LenRXY= 0 + NonZer= 8648 LenScr= 720896 LnRSAI= 33306 + LnScr1= 720896 LExtra= 0 Total= 1480628 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2268135119D-01 E2= -0.2702091408D-01 + alpha-beta T2 = 0.6808633282D-01 E2= -0.9867720474D-01 + beta-beta T2 = 0.2808177070D-02 E2= -0.4274708498D-02 + ANorm= 0.1046690473D+01 + E2 = -0.1316950124D+00 EUMP2 = -0.57788801459670D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.57775631958D+03 E(PMP2)= -0.57788801460D+03 + Leave Link 804 at Tue Mar 26 00:07:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.32210544D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7677711D-02 conv= 1.00D-05. + RLE energy= -0.1268202670 + E3= -0.27166864D-01 EROMP3= -0.57791518146D+03 + E4(SDQ)= -0.43797317D-02 ROMP4(SDQ)= -0.57791956119D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12662966 E(Corr)= -577.88294924 + NORM(A)= 0.10428775D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.4960561D-01 conv= 1.00D-05. + RLE energy= -0.1352236425 + DE(Corr)= -0.15308121 E(CORR)= -577.90940080 Delta=-2.65D-02 + NORM(A)= 0.10490071D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.7348072D-01 conv= 1.00D-05. + RLE energy= -0.1431803526 + DE(Corr)= -0.15529551 E(CORR)= -577.91161510 Delta=-2.21D-03 + NORM(A)= 0.10560462D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.9632746D-01 conv= 1.00D-05. + RLE energy= -0.1641154152 + DE(Corr)= -0.15768280 E(CORR)= -577.91400238 Delta=-2.39D-03 + NORM(A)= 0.10784030D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0356690D-02 conv= 1.00D-05. + RLE energy= -0.1672560622 + DE(Corr)= -0.16360567 E(CORR)= -577.91992526 Delta=-5.92D-03 + NORM(A)= 0.10822957D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.7610956D-02 conv= 1.00D-05. + RLE energy= -0.1633282106 + DE(Corr)= -0.16444915 E(CORR)= -577.92076873 Delta=-8.43D-04 + NORM(A)= 0.10775777D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.3621629D-03 conv= 1.00D-05. + RLE energy= -0.1634536474 + DE(Corr)= -0.16339706 E(CORR)= -577.91971665 Delta= 1.05D-03 + NORM(A)= 0.10777667D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.9675587D-04 conv= 1.00D-05. + RLE energy= -0.1634306921 + DE(Corr)= -0.16343606 E(CORR)= -577.91975564 Delta=-3.90D-05 + NORM(A)= 0.10777396D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.1432276D-04 conv= 1.00D-05. + RLE energy= -0.1634283383 + DE(Corr)= -0.16342931 E(CORR)= -577.91974890 Delta= 6.74D-06 + NORM(A)= 0.10777362D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.5723301D-05 conv= 1.00D-05. + RLE energy= -0.1634282334 + DE(Corr)= -0.16342833 E(CORR)= -577.91974792 Delta= 9.81D-07 + NORM(A)= 0.10777358D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.4194573D-05 conv= 1.00D-05. + RLE energy= -0.1634283291 + DE(Corr)= -0.16342826 E(CORR)= -577.91974785 Delta= 6.93D-08 + NORM(A)= 0.10777360D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.1704605D-06 conv= 1.00D-05. + RLE energy= -0.1634283375 + DE(Corr)= -0.16342833 E(CORR)= -577.91974791 Delta=-6.42D-08 + NORM(A)= 0.10777360D+01 + CI/CC converged in 12 iterations to DelEn=-6.42D-08 Conv= 1.00D-07 ErrA1= 4.17D-06 Conv= 1.00D-05 + Largest amplitude= 9.62D-02 + Time for triples= 4.56 seconds. + T4(CCSD)= -0.75541735D-02 + T5(CCSD)= 0.11343635D-03 + CCSD(T)= -0.57792718865D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 8.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615 + Alpha occ. eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938 + Alpha occ. eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505 + Alpha virt. eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917 + Alpha virt. eigenvalues -- 0.38917 0.40894 0.45941 0.45941 0.46031 + Alpha virt. eigenvalues -- 0.49384 0.49384 0.49997 0.49997 0.57848 + Alpha virt. eigenvalues -- 0.57848 0.58309 0.75433 0.78174 0.78174 + Alpha virt. eigenvalues -- 1.07181 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615 + 1 1 Si 1S 0.70770 0.70771 -0.18730 -0.18725 -0.00082 + 2 2S -0.00223 -0.00223 0.73004 0.73036 0.00321 + 3 3S 0.00039 0.00045 0.02063 0.02247 -0.00081 + 4 4S -0.00019 -0.00043 -0.00659 -0.01369 -0.00011 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00003 -0.00002 -0.00259 -0.00239 0.70317 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 -0.00003 -0.00065 -0.00142 0.01258 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00001 0.00013 0.00053 0.00410 -0.00157 + 14 8D 0 -0.00003 0.00001 -0.00059 0.00033 -0.00037 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.70770 -0.70771 -0.18730 0.18725 -0.00082 + 20 2S -0.00223 0.00223 0.73004 -0.73036 0.00321 + 21 3S 0.00039 -0.00045 0.02063 -0.02247 -0.00081 + 22 4S -0.00019 0.00043 -0.00659 0.01369 -0.00011 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00003 -0.00002 0.00259 -0.00239 -0.70317 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 -0.00003 0.00065 -0.00142 -0.01258 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00001 0.00013 -0.00053 0.00410 0.00157 + 32 8D 0 -0.00003 -0.00001 -0.00059 -0.00033 -0.00037 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00072 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00282 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00076 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00075 + 5 5PX 0.00000 0.70299 0.70299 0.00000 0.00000 + 6 5PY 0.70299 0.00000 0.00000 0.70299 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70359 + 8 6PX 0.00000 0.01418 0.01438 0.00000 0.00000 + 9 6PY 0.01418 0.00000 0.00000 0.01438 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313 + 11 7PX 0.00000 -0.00202 -0.00265 0.00000 0.00000 + 12 7PY -0.00202 0.00000 0.00000 -0.00265 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00106 + 15 8D+1 0.00000 0.00001 -0.00027 0.00000 0.00000 + 16 8D-1 0.00001 0.00000 0.00000 -0.00027 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00072 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00282 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00076 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00075 + 23 5PX 0.00000 0.70299 -0.70299 0.00000 0.00000 + 24 5PY 0.70299 0.00000 0.00000 -0.70299 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70359 + 26 6PX 0.00000 0.01418 -0.01438 0.00000 0.00000 + 27 6PY 0.01418 0.00000 0.00000 -0.01438 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313 + 29 7PX 0.00000 -0.00202 0.00265 0.00000 0.00000 + 30 7PY -0.00202 0.00000 0.00000 0.00265 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00106 + 33 8D+1 0.00000 -0.00001 -0.00027 0.00000 0.00000 + 34 8D-1 -0.00001 0.00000 0.00000 -0.00027 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505 + 1 1 Si 1S 0.04540 0.04639 0.01182 0.00000 0.00000 + 2 2S -0.18496 -0.18848 -0.05690 0.00000 0.00000 + 3 3S 0.34464 0.36913 0.08082 0.00000 0.00000 + 4 4S 0.26307 0.39318 0.27898 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.13949 + 6 5PY 0.00000 0.00000 0.00000 -0.13949 0.00000 + 7 5PZ 0.05808 -0.05246 -0.16243 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.31294 + 9 6PY 0.00000 0.00000 0.00000 0.31294 0.00000 + 10 6PZ -0.11616 0.12097 0.37773 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.36531 + 12 7PY 0.00000 0.00000 0.00000 0.36531 0.00000 + 13 7PZ -0.03833 0.09965 0.32161 0.00000 0.00000 + 14 8D 0 0.03997 -0.01820 -0.05212 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08710 + 16 8D-1 0.00000 0.00000 0.00000 -0.08710 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.04540 -0.04639 0.01182 0.00000 0.00000 + 20 2S -0.18496 0.18848 -0.05690 0.00000 0.00000 + 21 3S 0.34464 -0.36913 0.08082 0.00000 0.00000 + 22 4S 0.26307 -0.39318 0.27898 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.13949 + 24 5PY 0.00000 0.00000 0.00000 -0.13949 0.00000 + 25 5PZ -0.05808 -0.05246 0.16243 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.31294 + 27 6PY 0.00000 0.00000 0.00000 0.31294 0.00000 + 28 6PZ 0.11616 0.12097 -0.37773 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.36531 + 30 7PY 0.00000 0.00000 0.00000 0.36531 0.00000 + 31 7PZ 0.03833 0.09965 -0.32161 0.00000 0.00000 + 32 8D 0 0.03997 0.01820 -0.05212 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.08710 + 34 8D-1 0.00000 0.00000 0.00000 0.08710 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917 + 1 1 Si 1S 0.00000 0.00000 -0.02257 0.03635 0.00000 + 2 2S 0.00000 0.00000 0.13493 0.08505 0.00000 + 3 3S 0.00000 0.00000 -0.10852 0.83184 0.00000 + 4 4S 0.00000 0.00000 -1.44370 -0.68184 0.00000 + 5 5PX 0.00000 -0.13307 0.00000 0.00000 0.10329 + 6 5PY -0.13307 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.08454 0.06111 0.00000 + 8 6PX 0.00000 0.27619 0.00000 0.00000 -0.48944 + 9 6PY 0.27619 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.15912 -0.34849 0.00000 + 11 7PX 0.00000 0.68613 0.00000 0.00000 0.52538 + 12 7PY 0.68613 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 1.51255 0.50006 0.00000 + 14 8D 0 0.00000 0.00000 0.04271 0.27558 0.00000 + 15 8D+1 0.00000 0.02783 0.00000 0.00000 0.48305 + 16 8D-1 0.02783 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.02257 0.03635 0.00000 + 20 2S 0.00000 0.00000 -0.13493 0.08505 0.00000 + 21 3S 0.00000 0.00000 0.10852 0.83184 0.00000 + 22 4S 0.00000 0.00000 1.44370 -0.68184 0.00000 + 23 5PX 0.00000 0.13307 0.00000 0.00000 0.10329 + 24 5PY 0.13307 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.08454 -0.06111 0.00000 + 26 6PX 0.00000 -0.27619 0.00000 0.00000 -0.48944 + 27 6PY -0.27619 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.15912 0.34849 0.00000 + 29 7PX 0.00000 -0.68613 0.00000 0.00000 0.52538 + 30 7PY -0.68613 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 1.51255 -0.50006 0.00000 + 32 8D 0 0.00000 0.00000 -0.04271 0.27558 0.00000 + 33 8D+1 0.00000 0.02783 0.00000 0.00000 -0.48305 + 34 8D-1 0.02783 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.38917 0.40894 0.45941 0.45941 0.46031 + 1 1 Si 1S 0.00000 -0.04653 0.03450 0.00000 0.00000 + 2 2S 0.00000 -0.04119 0.07093 0.00000 0.00000 + 3 3S 0.00000 -0.92573 0.77926 0.00000 0.00000 + 4 4S 0.00000 0.96115 -0.67876 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.10329 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.12453 -0.16259 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY -0.48944 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.56182 0.63456 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.52538 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.61653 -0.53079 0.00000 0.00000 + 14 8D 0 0.00000 0.08457 0.29917 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.48305 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.68055 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.68055 + 19 2 Si 1S 0.00000 -0.04653 -0.03450 0.00000 0.00000 + 20 2S 0.00000 -0.04119 -0.07093 0.00000 0.00000 + 21 3S 0.00000 -0.92573 -0.77926 0.00000 0.00000 + 22 4S 0.00000 0.96115 0.67876 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.10329 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 -0.12453 -0.16259 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.48944 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.56182 0.63456 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.52538 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 -0.61653 -0.53079 0.00000 0.00000 + 32 8D 0 0.00000 0.08457 -0.29917 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.48305 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.68055 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.68055 + 26 27 28 29 30 + (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.49384 0.49384 0.49997 0.49997 0.57848 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.06049 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.22733 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.56064 + 4 4S 0.00000 0.00000 0.00000 0.00000 3.83835 + 5 5PX -0.18271 0.00000 0.00000 0.22035 0.00000 + 6 5PY 0.00000 -0.18271 0.22035 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.13174 + 8 6PX 0.76645 0.00000 0.00000 -0.95100 0.00000 + 9 6PY 0.00000 0.76645 -0.95100 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.52654 + 11 7PX -0.46983 0.00000 0.00000 1.01833 0.00000 + 12 7PY 0.00000 -0.46983 1.01833 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.18055 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.26072 + 15 8D+1 0.38406 0.00000 0.00000 -0.00211 0.00000 + 16 8D-1 0.00000 0.38406 -0.00211 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.06049 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.22733 + 21 3S 0.00000 0.00000 0.00000 0.00000 1.56064 + 22 4S 0.00000 0.00000 0.00000 0.00000 -3.83835 + 23 5PX -0.18271 0.00000 0.00000 -0.22035 0.00000 + 24 5PY 0.00000 -0.18271 -0.22035 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.13174 + 26 6PX 0.76645 0.00000 0.00000 0.95100 0.00000 + 27 6PY 0.00000 0.76645 0.95100 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.52654 + 29 7PX -0.46983 0.00000 0.00000 -1.01833 0.00000 + 30 7PY 0.00000 -0.46983 -1.01833 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -2.18055 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.26072 + 33 8D+1 -0.38406 0.00000 0.00000 -0.00211 0.00000 + 34 8D-1 0.00000 -0.38406 -0.00211 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.57848 0.58309 0.75433 0.78174 0.78174 + 1 1 Si 1S 0.00000 0.00000 -0.02680 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.07552 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.66168 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.34307 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.01151 + 6 5PY 0.00000 0.00000 0.00000 0.01151 0.00000 + 7 5PZ 0.00000 0.00000 -0.11176 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00691 + 9 6PY 0.00000 0.00000 0.00000 0.00691 0.00000 + 10 6PZ 0.00000 0.00000 0.67821 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39409 + 12 7PY 0.00000 0.00000 0.00000 -0.39409 0.00000 + 13 7PZ 0.00000 0.00000 -0.60987 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.64891 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.91910 + 16 8D-1 0.00000 0.00000 0.00000 0.91910 0.00000 + 17 8D+2 0.73704 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.73704 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 -0.02680 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.07552 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.66168 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.34307 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.01151 + 24 5PY 0.00000 0.00000 0.00000 -0.01151 0.00000 + 25 5PZ 0.00000 0.00000 0.11176 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00691 + 27 6PY 0.00000 0.00000 0.00000 -0.00691 0.00000 + 28 6PZ 0.00000 0.00000 -0.67821 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.39409 + 30 7PY 0.00000 0.00000 0.00000 0.39409 0.00000 + 31 7PZ 0.00000 0.00000 0.60987 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.64891 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.91910 + 34 8D-1 0.00000 0.00000 0.00000 0.91910 0.00000 + 35 8D+2 -0.73704 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 -0.73704 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 1.07181 + 1 1 Si 1S -0.00167 + 2 2S -0.22670 + 3 3S -0.47699 + 4 4S 2.80890 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.16952 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.80536 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -1.50926 + 14 8D 0 1.25387 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 Si 1S 0.00167 + 20 2S 0.22670 + 21 3S 0.47699 + 22 4S -2.80890 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.16952 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ -0.80536 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.50926 + 32 8D 0 -1.25387 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07619 + 2 2S -0.29447 1.13938 + 3 3S 0.02625 -0.10645 0.26250 + 4 4S 0.03684 -0.15345 0.25790 0.30185 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.00786 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00190 0.00899 -0.01369 -0.05122 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02357 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00515 -0.02424 0.03508 0.12240 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05424 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00592 -0.02662 0.04967 0.11876 0.00000 + 14 8D 0 0.00039 -0.00119 0.00284 -0.01118 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01197 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00006 -0.00031 -0.00022 -0.00416 0.00000 + 20 2S -0.00031 0.00146 -0.00012 0.01477 0.00000 + 21 3S -0.00022 -0.00012 -0.01103 -0.03176 0.00000 + 22 4S -0.00416 0.01477 -0.03176 -0.00770 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.01946 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00311 0.01126 -0.02622 0.00898 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.04379 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00655 -0.02336 0.05414 -0.02725 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05052 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00198 -0.00497 0.02408 -0.04051 0.00000 + 32 8D 0 0.00219 -0.00852 0.01626 0.00314 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01235 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.00786 + 7 5PZ 0.00000 1.02200 + 8 6PX 0.00000 0.00000 0.09834 + 9 6PY -0.02357 0.00000 0.00000 0.09834 + 10 6PZ 0.00000 -0.05636 0.00000 0.00000 0.17114 + 11 7PX 0.00000 0.00000 0.11425 0.00000 0.00000 + 12 7PY -0.05424 0.00000 0.00000 0.11425 0.00000 + 13 7PZ 0.00000 -0.06135 0.00000 0.00000 0.13795 + 14 8D 0 0.00000 0.01074 0.00000 0.00000 -0.02655 + 15 8D+1 0.00000 0.00000 -0.02726 0.00000 0.00000 + 16 8D-1 0.01197 0.00000 0.00000 -0.02726 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00311 0.00000 0.00000 -0.00655 + 20 2S 0.00000 -0.01126 0.00000 0.00000 0.02336 + 21 3S 0.00000 0.02622 0.00000 0.00000 -0.05414 + 22 4S 0.00000 -0.00898 0.00000 0.00000 0.02725 + 23 5PX 0.00000 0.00000 -0.04379 0.00000 0.00000 + 24 5PY 0.01946 0.00000 0.00000 -0.04379 0.00000 + 25 5PZ 0.00000 -0.02642 0.00000 0.00000 0.06215 + 26 6PX 0.00000 0.00000 0.09793 0.00000 0.00000 + 27 6PY -0.04379 0.00000 0.00000 0.09793 0.00000 + 28 6PZ 0.00000 0.06215 0.00000 0.00000 -0.14152 + 29 7PX 0.00000 0.00000 0.11433 0.00000 0.00000 + 30 7PY -0.05052 0.00000 0.00000 0.11433 0.00000 + 31 7PZ 0.00000 0.04979 0.00000 0.00000 -0.11387 + 32 8D 0 0.00000 0.01033 0.00000 0.00000 -0.02212 + 33 8D+1 0.00000 0.00000 0.02725 0.00000 0.00000 + 34 8D-1 -0.01235 0.00000 0.00000 0.02725 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.13346 + 12 7PY 0.00000 0.13346 + 13 7PZ 0.00000 0.00000 0.11485 + 14 8D 0 0.00000 0.00000 -0.02011 0.00465 + 15 8D+1 -0.03182 0.00000 0.00000 0.00000 0.00759 + 16 8D-1 0.00000 -0.03182 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 -0.00198 0.00219 0.00000 + 20 2S 0.00000 0.00000 0.00497 -0.00852 0.00000 + 21 3S 0.00000 0.00000 -0.02408 0.01626 0.00000 + 22 4S 0.00000 0.00000 0.04051 0.00314 0.00000 + 23 5PX -0.05052 0.00000 0.00000 0.00000 0.01235 + 24 5PY 0.00000 -0.05052 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04979 -0.01033 0.00000 + 26 6PX 0.11433 0.00000 0.00000 0.00000 -0.02725 + 27 6PY 0.00000 0.11433 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11387 0.02212 0.00000 + 29 7PX 0.13345 0.00000 0.00000 0.00000 -0.03182 + 30 7PY 0.00000 0.13345 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.09496 0.01648 0.00000 + 32 8D 0 0.00000 0.00000 -0.01648 0.00398 0.00000 + 33 8D+1 0.03182 0.00000 0.00000 0.00000 -0.00759 + 34 8D-1 0.00000 0.03182 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00759 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 1.07619 + 20 2S 0.00000 0.00000 0.00000 -0.29447 1.13938 + 21 3S 0.00000 0.00000 0.00000 0.02625 -0.10645 + 22 4S 0.00000 0.00000 0.00000 0.03684 -0.15345 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01235 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00190 -0.00899 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02725 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00515 0.02424 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.03182 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00592 0.02662 + 32 8D 0 0.00000 0.00000 0.00000 0.00039 -0.00119 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00759 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26250 + 22 4S 0.25790 0.30185 + 23 5PX 0.00000 0.00000 1.00786 + 24 5PY 0.00000 0.00000 0.00000 1.00786 + 25 5PZ 0.01369 0.05122 0.00000 0.00000 1.02200 + 26 6PX 0.00000 0.00000 -0.02357 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.02357 0.00000 + 28 6PZ -0.03508 -0.12240 0.00000 0.00000 -0.05636 + 29 7PX 0.00000 0.00000 -0.05424 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.05424 0.00000 + 31 7PZ -0.04967 -0.11876 0.00000 0.00000 -0.06135 + 32 8D 0 0.00284 -0.01118 0.00000 0.00000 -0.01074 + 33 8D+1 0.00000 0.00000 -0.01197 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.01197 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.09834 + 27 6PY 0.00000 0.09834 + 28 6PZ 0.00000 0.00000 0.17114 + 29 7PX 0.11425 0.00000 0.00000 0.13346 + 30 7PY 0.00000 0.11425 0.00000 0.00000 0.13346 + 31 7PZ 0.00000 0.00000 0.13795 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.02655 0.00000 0.00000 + 33 8D+1 0.02726 0.00000 0.00000 0.03182 0.00000 + 34 8D-1 0.00000 0.02726 0.00000 0.00000 0.03182 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.11485 + 32 8D 0 0.02011 0.00465 + 33 8D+1 0.00000 0.00000 0.00759 + 34 8D-1 0.00000 0.00000 0.00000 0.00759 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07619 + 2 2S -0.29447 1.13938 + 3 3S 0.02625 -0.10645 0.26250 + 4 4S 0.03684 -0.15345 0.25790 0.30185 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98840 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00190 0.00899 -0.01369 -0.05122 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02008 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00515 -0.02424 0.03508 0.12240 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00328 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00592 -0.02662 0.04967 0.11876 0.00000 + 14 8D 0 0.00039 -0.00119 0.00284 -0.01118 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00006 -0.00031 -0.00022 -0.00416 0.00000 + 20 2S -0.00031 0.00146 -0.00012 0.01477 0.00000 + 21 3S -0.00022 -0.00012 -0.01103 -0.03176 0.00000 + 22 4S -0.00416 0.01477 -0.03176 -0.00770 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00311 0.01126 -0.02622 0.00898 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00014 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00655 -0.02336 0.05414 -0.02725 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00044 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00198 -0.00497 0.02408 -0.04051 0.00000 + 32 8D 0 0.00219 -0.00852 0.01626 0.00314 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00020 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.98840 + 7 5PZ 0.00000 1.02200 + 8 6PX 0.00000 0.00000 0.00041 + 9 6PY 0.02008 0.00000 0.00000 0.00041 + 10 6PZ 0.00000 -0.05636 0.00000 0.00000 0.17114 + 11 7PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 12 7PY -0.00328 0.00000 0.00000 -0.00007 0.00000 + 13 7PZ 0.00000 -0.06135 0.00000 0.00000 0.13795 + 14 8D 0 0.00000 0.01074 0.00000 0.00000 -0.02655 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.00018 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00311 0.00000 0.00000 -0.00655 + 20 2S 0.00000 -0.01126 0.00000 0.00000 0.02336 + 21 3S 0.00000 0.02622 0.00000 0.00000 -0.05414 + 22 4S 0.00000 -0.00898 0.00000 0.00000 0.02725 + 23 5PX 0.00000 0.00000 -0.00014 0.00000 0.00000 + 24 5PY 0.00001 0.00000 0.00000 -0.00014 0.00000 + 25 5PZ 0.00000 -0.02642 0.00000 0.00000 0.06215 + 26 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 27 6PY -0.00014 0.00000 0.00000 -0.00001 0.00000 + 28 6PZ 0.00000 0.06215 0.00000 0.00000 -0.14152 + 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 7PY 0.00044 0.00000 0.00000 0.00001 0.00000 + 31 7PZ 0.00000 0.04979 0.00000 0.00000 -0.11387 + 32 8D 0 0.00000 0.01033 0.00000 0.00000 -0.02212 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00020 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.11485 + 14 8D 0 0.00000 0.00000 -0.02011 0.00465 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 -0.00198 0.00219 0.00000 + 20 2S 0.00000 0.00000 0.00497 -0.00852 0.00000 + 21 3S 0.00000 0.00000 -0.02408 0.01626 0.00000 + 22 4S 0.00000 0.00000 0.04051 0.00314 0.00000 + 23 5PX 0.00044 0.00000 0.00000 0.00000 0.00020 + 24 5PY 0.00000 0.00044 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04979 -0.01033 0.00000 + 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11387 0.02212 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.09496 0.01648 0.00000 + 32 8D 0 0.00000 0.00000 -0.01648 0.00398 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 1.07619 + 20 2S 0.00000 0.00000 0.00000 -0.29447 1.13938 + 21 3S 0.00000 0.00000 0.00000 0.02625 -0.10645 + 22 4S 0.00000 0.00000 0.00000 0.03684 -0.15345 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00020 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00190 -0.00899 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00515 0.02424 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00592 0.02662 + 32 8D 0 0.00000 0.00000 0.00000 0.00039 -0.00119 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26250 + 22 4S 0.25790 0.30185 + 23 5PX 0.00000 0.00000 0.98840 + 24 5PY 0.00000 0.00000 0.00000 0.98840 + 25 5PZ 0.01369 0.05122 0.00000 0.00000 1.02200 + 26 6PX 0.00000 0.00000 0.02008 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.02008 0.00000 + 28 6PZ -0.03508 -0.12240 0.00000 0.00000 -0.05636 + 29 7PX 0.00000 0.00000 -0.00328 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00328 0.00000 + 31 7PZ -0.04967 -0.11876 0.00000 0.00000 -0.06135 + 32 8D 0 0.00284 -0.01118 0.00000 0.00000 -0.01074 + 33 8D+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00018 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.00041 + 27 6PY 0.00000 0.00041 + 28 6PZ 0.00000 0.00000 0.17114 + 29 7PX -0.00007 0.00000 0.00000 0.00001 + 30 7PY 0.00000 -0.00007 0.00000 0.00000 0.00001 + 31 7PZ 0.00000 0.00000 0.13795 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.02655 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.11485 + 32 8D 0 0.02011 0.00465 + 33 8D+1 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15239 + 2 2S -0.15352 2.27875 + 3 3S -0.00152 -0.03943 0.52500 + 4 4S 0.00264 -0.08144 0.44016 0.60371 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99625 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00103 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00464 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00155 0.00000 + 21 3S 0.00000 0.00000 -0.00276 -0.01630 0.00000 + 22 4S -0.00005 0.00155 -0.01630 -0.00658 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00056 0.00040 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00002 -0.00091 0.02049 -0.01274 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00087 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00007 -0.00132 0.02329 -0.04612 0.00000 + 32 8D 0 0.00003 -0.00097 0.00814 0.00105 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00016 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99625 + 7 5PZ 0.00000 2.04401 + 8 6PX 0.00000 0.00000 0.09875 + 9 6PY -0.00103 0.00000 0.00000 0.09875 + 10 6PZ 0.00000 -0.03308 0.00000 0.00000 0.34228 + 11 7PX 0.00000 0.00000 0.07252 0.00000 0.00000 + 12 7PY -0.00464 0.00000 0.00000 0.07252 0.00000 + 13 7PZ 0.00000 -0.00989 0.00000 0.00000 0.17522 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00091 + 21 3S 0.00000 -0.00056 0.00000 0.00000 0.02049 + 22 4S 0.00000 0.00040 0.00000 0.00000 -0.01274 + 23 5PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00267 + 26 6PX 0.00000 0.00000 0.00607 0.00000 0.00000 + 27 6PY -0.00011 0.00000 0.00000 0.00607 0.00000 + 28 6PZ 0.00000 -0.00267 0.00000 0.00000 0.07895 + 29 7PX 0.00000 0.00000 0.02082 0.00000 0.00000 + 30 7PY -0.00087 0.00000 0.00000 0.02082 0.00000 + 31 7PZ 0.00000 -0.00358 0.00000 0.00000 0.06211 + 32 8D 0 0.00000 -0.00103 0.00000 0.00000 0.01385 + 33 8D+1 0.00000 0.00000 0.00450 0.00000 0.00000 + 34 8D-1 -0.00016 0.00000 0.00000 0.00450 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.13347 + 12 7PY 0.00000 0.13347 + 13 7PZ 0.00000 0.00000 0.22970 + 14 8D 0 0.00000 0.00000 0.00000 0.00929 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00759 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00007 0.00003 0.00000 + 20 2S 0.00000 0.00000 -0.00132 -0.00097 0.00000 + 21 3S 0.00000 0.00000 0.02329 0.00814 0.00000 + 22 4S 0.00000 0.00000 -0.04612 0.00105 0.00000 + 23 5PX -0.00087 0.00000 0.00000 0.00000 -0.00016 + 24 5PY 0.00000 -0.00087 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00358 -0.00103 0.00000 + 26 6PX 0.02082 0.00000 0.00000 0.00000 0.00450 + 27 6PY 0.00000 0.02082 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06211 0.01385 0.00000 + 29 7PX 0.05954 0.00000 0.00000 0.00000 0.00691 + 30 7PY 0.00000 0.05954 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.05203 0.00185 0.00000 + 32 8D 0 0.00000 0.00000 0.00185 0.00177 0.00000 + 33 8D+1 0.00691 0.00000 0.00000 0.00000 0.00245 + 34 8D-1 0.00000 0.00691 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00759 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 2.15239 + 20 2S 0.00000 0.00000 0.00000 -0.15352 2.27875 + 21 3S 0.00000 0.00000 0.00000 -0.00152 -0.03943 + 22 4S 0.00000 0.00000 0.00000 0.00264 -0.08144 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00016 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00450 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00691 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00245 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.52500 + 22 4S 0.44016 0.60371 + 23 5PX 0.00000 0.00000 1.99625 + 24 5PY 0.00000 0.00000 0.00000 1.99625 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.04401 + 26 6PX 0.00000 0.00000 -0.00103 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.00103 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03308 + 29 7PX 0.00000 0.00000 -0.00464 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00464 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00989 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.09875 + 27 6PY 0.00000 0.09875 + 28 6PZ 0.00000 0.00000 0.34228 + 29 7PX 0.07252 0.00000 0.00000 0.13347 + 30 7PY 0.00000 0.07252 0.00000 0.00000 0.13347 + 31 7PZ 0.00000 0.00000 0.17522 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.22970 + 32 8D 0 0.00000 0.00929 + 33 8D+1 0.00000 0.00000 0.00759 + 34 8D-1 0.00000 0.00000 0.00000 0.00759 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00270 1.00135 1.00135 0.00000 + 3 3S 0.95651 0.47825 0.47825 0.00000 + 4 4S 0.88628 0.44314 0.44314 0.00000 + 5 5PX 1.98945 0.99541 0.99403 0.00138 + 6 5PY 1.98945 0.99541 0.99403 0.00138 + 7 5PZ 1.99359 0.99680 0.99680 0.00000 + 8 6PX 0.20152 0.19526 0.00626 0.18900 + 9 6PY 0.20152 0.19526 0.00626 0.18900 + 10 6PZ 0.64352 0.32176 0.32176 0.00000 + 11 7PX 0.28776 0.28805 -0.00029 0.28833 + 12 7PY 0.28776 0.28805 -0.00029 0.28833 + 13 7PZ 0.48337 0.24168 0.24168 0.00000 + 14 8D 0 0.03398 0.01699 0.01699 0.00000 + 15 8D+1 0.02128 0.02128 0.00000 0.02129 + 16 8D-1 0.02128 0.02128 0.00000 0.02129 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 2.00005 1.00003 1.00003 0.00000 + 20 2S 2.00270 1.00135 1.00135 0.00000 + 21 3S 0.95651 0.47825 0.47825 0.00000 + 22 4S 0.88628 0.44314 0.44314 0.00000 + 23 5PX 1.98945 0.99541 0.99403 0.00138 + 24 5PY 1.98945 0.99541 0.99403 0.00138 + 25 5PZ 1.99359 0.99680 0.99680 0.00000 + 26 6PX 0.20152 0.19526 0.00626 0.18900 + 27 6PY 0.20152 0.19526 0.00626 0.18900 + 28 6PZ 0.64352 0.32176 0.32176 0.00000 + 29 7PX 0.28776 0.28805 -0.00029 0.28833 + 30 7PY 0.28776 0.28805 -0.00029 0.28833 + 31 7PZ 0.48337 0.24168 0.24168 0.00000 + 32 8D 0 0.03398 0.01699 0.01699 0.00000 + 33 8D+1 0.02128 0.02128 0.00000 0.02129 + 34 8D-1 0.02128 0.02128 0.00000 0.02129 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 13.522954 0.477046 + 2 Si 0.477046 13.522954 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.739600 0.260400 + 2 Si 0.260400 0.739600 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Electronic spatial extent (au): = 193.0307 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.2816 YY= -26.2816 ZZ= -33.7514 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4899 YY= 2.4899 ZZ= -4.9799 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -49.6247 YYYY= -49.6247 ZZZZ= -329.1170 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -16.5416 XXZZ= -54.3603 YYZZ= -54.3603 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.568245910203D+01 E-N=-1.470309100363D+03 KE= 5.777324586795D+02 + Symmetry AG KE= 2.403258101332D+02 + Symmetry B1G KE= 1.357019967456D-35 + Symmetry B2G KE= 2.438523168822D+01 + Symmetry B3G KE= 2.438523168822D+01 + Symmetry AU KE= 1.095656438660D-34 + Symmetry B1U KE= 2.382730717686D+02 + Symmetry B2U KE= 2.518155670060D+01 + Symmetry B3U KE= 2.518155670060D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -68.806063 92.242051 + 2 (SGU)--O -68.806060 92.242645 + 3 (SGG)--O -6.151750 13.259413 + 4 (SGU)--O -6.151524 13.256751 + 5 (SGG)--O -4.256145 12.197036 + 6 (PIU)--O -4.256145 12.192365 + 7 (PIU)--O -4.256033 12.192365 + 8 (PIG)--O -4.256033 12.192616 + 9 (PIG)--O -4.250319 12.192616 + 10 (SGU)--O -4.249379 12.213069 + 11 (SGG)--O -0.725282 1.331410 + 12 (SGU)--O -0.494545 1.424071 + 13 (SGG)--O -0.308998 1.132995 + 14 (PIU)--O -0.308998 0.796827 + 15 (PIU)--O -0.305054 0.796827 + 16 (PIG)--V 0.017965 0.796478 + 17 (PIG)--V 0.017965 0.796478 + 18 (SGU)--V 0.160076 0.898853 + 19 (SGG)--V 0.296966 0.946633 + 20 (PIU)--V 0.389172 1.004085 + 21 (PIU)--V 0.389172 1.004085 + 22 (SGG)--V 0.408941 1.580798 + 23 (SGU)--V 0.459406 1.665624 + 24 (DLTG)--V 0.459406 0.911197 + 25 (DLTG)--V 0.460310 0.911197 + 26 (PIU)--V 0.493836 1.704488 + 27 (PIU)--V 0.493836 1.704488 + 28 (PIG)--V 0.499966 2.011547 + 29 (PIG)--V 0.499966 2.011547 + 30 (SGU)--V 0.578477 1.840334 + 31 (DLTU)--V 0.578477 1.022672 + 32 (DLTU)--V 0.583091 1.022672 + 33 (SGG)--V 0.754332 1.625611 + 34 (PIG)--V 0.781740 1.247461 + 35 (PIG)--V 0.781740 1.247461 + 36 (SGU)--V 1.071815 2.332979 + Total kinetic energy from orbitals= 5.793261128416D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.328524 0.328524 -0.657049 + 2 Atom 0.328524 0.328524 -0.657049 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000 + Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000 + + Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000 + 2 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000 + Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Si2(3)\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.27042797\\ + Version=ES64L-G09RevD.01\State=3-SGG\HF=-577.7563196\MP2=-577.8880146\ + MP3=-577.9151815\PUHF=-577.7563196\PMP2-0=-577.8880146\MP4SDQ=-577.919 + 5612\CCSD=-577.9197479\CCSD(T)=-577.9271887\RMSD=5.245e-09\PG=D*H [C*( + Si1.Si1)]\\@ + + + KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN + THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT + MANY WOULD ENTER HER PORTALS. + -- DMITRI IVANOVICH MENDELEEV + "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, + AND CO. LONDON, 1891 + Job cpu time: 0 days 0 hours 0 minutes 10.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:07:36 2019. diff --git a/Ref/Molecules/g09/Si2H6.out b/Ref/Molecules/g09/Si2H6.out new file mode 100644 index 0000000..ddc5609 --- /dev/null +++ b/Ref/Molecules/g09/Si2H6.out @@ -0,0 +1,3455 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2H6.inp + Output=Si2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40026.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40027. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:07:36 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + Si 1 R + H 1 SIH 2 SICC + H 1 SIH 2 SICC 3 120. 0 + H 1 SIH 2 SICC 3 -120. 0 + H 2 SIH 1 SICC 3 180. 0 + H 2 SIH 1 SICC 6 120. 0 + H 2 SIH 1 SICC 6 -120. 0 + Variables: + SICC 110.49912 + SIH 1.48549 + R 2.35422 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 28 28 1 1 1 1 1 1 + AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.354217 + 3 1 0 1.391424 0.000000 -0.520208 + 4 1 0 -0.695712 -1.205009 -0.520208 + 5 1 0 -0.695712 1.205009 -0.520208 + 6 1 0 -1.391424 0.000000 2.874425 + 7 1 0 0.695712 -1.205009 2.874425 + 8 1 0 0.695712 1.205009 2.874425 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 Si 2.354217 0.000000 + 3 H 1.485489 3.193491 0.000000 + 4 H 1.485489 3.193491 2.410017 0.000000 + 5 H 1.485489 3.193491 2.410017 2.410017 0.000000 + 6 H 3.193491 1.485489 4.389508 3.668732 3.668732 + 7 H 3.193491 1.485489 3.668732 3.668732 4.389508 + 8 H 3.193491 1.485489 3.668732 4.389508 3.668732 + 6 7 8 + 6 H 0.000000 + 7 H 2.410017 0.000000 + 8 H 2.410017 2.410017 0.000000 + Stoichiometry H6Si2 + Framework group D3D[C3(Si.Si),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.177109 + 2 14 0 0.000000 0.000000 -1.177109 + 3 1 0 0.000000 1.391424 1.697317 + 4 1 0 -1.205009 -0.695712 1.697317 + 5 1 0 1.205009 -0.695712 1.697317 + 6 1 0 0.000000 -1.391424 -1.697317 + 7 1 0 -1.205009 0.695712 -1.697317 + 8 1 0 1.205009 0.695712 -1.697317 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307 + Leave Link 202 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 130 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 2.629410702247 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 2.629410702247 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 2.629410702247 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 -2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 -2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 P 1 bf 44 - 46 -2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 23 S 3 bf 47 - 47 2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 24 S 1 bf 48 - 48 2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 25 P 1 bf 49 - 51 2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 26 S 3 bf 52 - 52 0.000000000000 -2.629410702247 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 27 S 1 bf 53 - 53 0.000000000000 -2.629410702247 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 28 P 1 bf 54 - 56 0.000000000000 -2.629410702247 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 29 S 3 bf 57 - 57 -2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 30 S 1 bf 58 - 58 -2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 31 P 1 bf 59 - 61 -2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 32 S 3 bf 62 - 62 2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 33 S 1 bf 63 - 63 2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 34 P 1 bf 64 - 66 2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of AG symmetry. + There are 11 symmetry adapted cartesian basis functions of BG symmetry. + There are 11 symmetry adapted cartesian basis functions of AU symmetry. + There are 23 symmetry adapted cartesian basis functions of BU symmetry. + There are 22 symmetry adapted basis functions of AG symmetry. + There are 11 symmetry adapted basis functions of BG symmetry. + There are 11 symmetry adapted basis functions of AU symmetry. + There are 22 symmetry adapted basis functions of BU symmetry. + 66 basis functions, 184 primitive gaussians, 68 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 90.4437310430 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 66 RedAO= T EigKep= 7.13D-03 NBF= 22 11 11 22 + NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 11 22 + Leave Link 302 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -580.850876174261 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) + (EU) (EU) (EG) (EG) (A1G) (A2U) (A2U) (A1G) (EG) + (EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) + (EG) (EG) (EU) (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3385309. + IVT= 33938 IEndB= 33938 NGot= 33554432 MDV= 32271187 + LenX= 32271187 LenY= 32266122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -581.299572920204 + DIIS: error= 3.57D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -581.299572920204 IErMin= 1 ErrMin= 3.57D-02 + ErrMax= 3.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02 + IDIUse=3 WtCom= 6.43D-01 WtEn= 3.57D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.540 Goal= None Shift= 0.000 + GapD= 0.540 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.24D-03 MaxDP=5.14D-02 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -581.337805867834 Delta-E= -0.038232947629 Rises=F Damp=F + DIIS: error= 3.33D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -581.337805867834 IErMin= 2 ErrMin= 3.33D-03 + ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-04 BMatP= 5.76D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 + Coeff-Com: -0.576D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.557D-01 0.106D+01 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=6.35D-04 MaxDP=6.63D-03 DE=-3.82D-02 OVMax= 1.27D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -581.338963046628 Delta-E= -0.001157178794 Rises=F Damp=F + DIIS: error= 8.62D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -581.338963046628 IErMin= 3 ErrMin= 8.62D-04 + ErrMax= 8.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 5.82D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03 + Coeff-Com: 0.987D-02-0.282D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.978D-02-0.279D+00 0.127D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=1.88D-03 DE=-1.16D-03 OVMax= 4.79D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -581.339069601602 Delta-E= -0.000106554974 Rises=F Damp=F + DIIS: error= 2.45D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -581.339069601602 IErMin= 4 ErrMin= 2.45D-04 + ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.16D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 + Coeff-Com: 0.406D-03-0.176D-01-0.797D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.405D-03-0.176D-01-0.795D-01 0.110D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=4.50D-05 MaxDP=3.99D-04 DE=-1.07D-04 OVMax= 1.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -581.339073877037 Delta-E= -0.000004275435 Rises=F Damp=F + DIIS: error= 3.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -581.339073877037 IErMin= 5 ErrMin= 3.39D-05 + ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01 + Coeff: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=8.62D-05 DE=-4.28D-06 OVMax= 2.74D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -581.339074072840 Delta-E= -0.000000195803 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -581.339074072840 IErMin= 6 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01 + Coeff: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=2.52D-05 DE=-1.96D-07 OVMax= 4.90D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -581.339074077034 Delta-E= -0.000000004194 Rises=F Damp=F + DIIS: error= 5.48D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -581.339074077034 IErMin= 7 ErrMin= 5.48D-07 + ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00 + Coeff: 0.123D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=2.35D-06 DE=-4.19D-09 OVMax= 5.47D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -581.339074077095 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 7.91D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -581.339074077095 IErMin= 8 ErrMin= 7.91D-08 + ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 1.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01 + Coeff-Com: -0.283D+00 0.124D+01 + Coeff: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01 + Coeff: -0.283D+00 0.124D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.53D-08 MaxDP=2.25D-07 DE=-6.12D-11 OVMax= 6.74D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -581.339074077098 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.07D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -581.339074077098 IErMin= 9 ErrMin= 1.07D-08 + ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-15 BMatP= 2.53D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02 + Coeff-Com: 0.251D-01-0.275D+00 0.125D+01 + Coeff: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02 + Coeff: 0.251D-01-0.275D+00 0.125D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=4.65D-09 MaxDP=3.58D-08 DE=-3.07D-12 OVMax= 1.03D-07 + + SCF Done: E(ROHF) = -581.339074077 A.U. after 9 cycles + NFock= 9 Conv=0.46D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.813555160286D+02 PE=-1.566883794484D+03 EE= 3.137454733354D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.22D-04 + Largest core mixing into a valence orbital is 1.08D-04 + Largest valence mixing into a core orbital is 2.22D-04 + Largest core mixing into a valence orbital is 1.08D-04 + Range of M.O.s used for correlation: 11 66 + NBasis= 66 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49 + Singles contribution to E2= -0.4875981444D-16 + Leave Link 801 at Tue Mar 26 00:07:38 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33266496 + LASXX= 139337 LTotXX= 139337 LenRXX= 289241 + LTotAB= 149904 MaxLAS= 378280 LenRXY= 0 + NonZer= 428578 LenScr= 1179648 LnRSAI= 378280 + LnScr1= 1048576 LExtra= 0 Total= 2895745 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33266496 + LASXX= 139337 LTotXX= 139337 LenRXX= 254274 + LTotAB= 114937 MaxLAS= 378280 LenRXY= 0 + NonZer= 393611 LenScr= 1179648 LnRSAI= 378280 + LnScr1= 1048576 LExtra= 0 Total= 2860778 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7794396338D-02 E2= -0.1433822468D-01 + alpha-beta T2 = 0.8281987671D-01 E2= -0.1855215274D+00 + beta-beta T2 = 0.7794396338D-02 E2= -0.1433822468D-01 + ANorm= 0.1048049936D+01 + E2 = -0.2141979768D+00 EUMP2 = -0.58155327205388D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.58133907408D+03 E(PMP2)= -0.58155327205D+03 + Leave Link 804 at Tue Mar 26 00:07:39 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3272600. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.46886789D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6160709D-02 conv= 1.00D-05. + RLE energy= -0.2099623152 + E3= -0.42565680D-01 EROMP3= -0.58159583773D+03 + E4(SDQ)= -0.78217410D-02 ROMP4(SDQ)= -0.58160365947D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20987687 E(Corr)= -581.54895094 + NORM(A)= 0.10459309D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6532048D-01 conv= 1.00D-05. + RLE energy= -0.2265557007 + DE(Corr)= -0.25176835 E(CORR)= -581.59084242 Delta=-4.19D-02 + NORM(A)= 0.10535567D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0481875D-01 conv= 1.00D-05. + RLE energy= -0.2311379047 + DE(Corr)= -0.25576455 E(CORR)= -581.59483863 Delta=-4.00D-03 + NORM(A)= 0.10562070D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5497758D-01 conv= 1.00D-05. + RLE energy= -0.2581316677 + DE(Corr)= -0.25711570 E(CORR)= -581.59618977 Delta=-1.35D-03 + NORM(A)= 0.10722464D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0602712D-02 conv= 1.00D-05. + RLE energy= -0.2708207818 + DE(Corr)= -0.26403544 E(CORR)= -581.60310952 Delta=-6.92D-03 + NORM(A)= 0.10808822D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9139101D-02 conv= 1.00D-05. + RLE energy= -0.2659449213 + DE(Corr)= -0.26719741 E(CORR)= -581.60627148 Delta=-3.16D-03 + NORM(A)= 0.10775394D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0375101D-03 conv= 1.00D-05. + RLE energy= -0.2659988388 + DE(Corr)= -0.26598720 E(CORR)= -581.60506128 Delta= 1.21D-03 + NORM(A)= 0.10775904D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.4097671D-04 conv= 1.00D-05. + RLE energy= -0.2660065613 + DE(Corr)= -0.26600302 E(CORR)= -581.60507710 Delta=-1.58D-05 + NORM(A)= 0.10775984D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.1995891D-05 conv= 1.00D-05. + RLE energy= -0.2660044556 + DE(Corr)= -0.26600502 E(CORR)= -581.60507909 Delta=-2.00D-06 + NORM(A)= 0.10775969D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3082638D-05 conv= 1.00D-05. + RLE energy= -0.2660044929 + DE(Corr)= -0.26600450 E(CORR)= -581.60507858 Delta= 5.16D-07 + NORM(A)= 0.10775969D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4148947D-06 conv= 1.00D-05. + RLE energy= -0.2660044817 + DE(Corr)= -0.26600449 E(CORR)= -581.60507857 Delta= 1.25D-08 + NORM(A)= 0.10775969D+01 + CI/CC converged in 11 iterations to DelEn= 1.25D-08 Conv= 1.00D-07 ErrA1= 4.41D-06 Conv= 1.00D-05 + Largest amplitude= 3.68D-02 + Time for triples= 60.21 seconds. + T4(CCSD)= -0.61432634D-02 + T5(CCSD)= 0.15067945D-03 + CCSD(T)= -0.58161107115D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:10:58 2019, MaxMem= 33554432 cpu: 67.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) + (EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (A1G) (EG) + (EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) + (EG) (EG) (EU) (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598 + Alpha occ. eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534 + Alpha occ. eigenvalues -- -0.75963 -0.68141 -0.49898 -0.49898 -0.47154 + Alpha occ. eigenvalues -- -0.47154 -0.40468 + Alpha virt. eigenvalues -- 0.14078 0.14078 0.14982 0.17780 0.19369 + Alpha virt. eigenvalues -- 0.19369 0.22401 0.35268 0.40276 0.40276 + Alpha virt. eigenvalues -- 0.43561 0.43561 0.46388 0.46388 0.48032 + Alpha virt. eigenvalues -- 0.52396 0.62129 0.62129 0.62155 0.62155 + Alpha virt. eigenvalues -- 0.67300 0.69014 0.69014 0.72031 0.75863 + Alpha virt. eigenvalues -- 0.90851 1.08658 1.08658 1.12794 1.17907 + Alpha virt. eigenvalues -- 1.17907 1.48308 1.48319 1.57876 1.57876 + Alpha virt. eigenvalues -- 1.66058 1.66058 1.78289 1.78910 1.91055 + Alpha virt. eigenvalues -- 1.91055 1.91282 1.91282 2.12084 2.16294 + Alpha virt. eigenvalues -- 2.21788 2.21788 2.32391 2.32391 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O + Eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598 + 1 1 Si 1S 0.70770 0.70770 -0.18715 -0.18710 -0.00008 + 2 2S -0.00219 -0.00217 0.73024 0.73084 0.00021 + 3 3S 0.00048 0.00057 0.02433 0.02658 -0.00038 + 4 4S -0.00039 -0.00080 -0.01433 -0.02485 -0.00037 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.00012 -0.00001 0.70294 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 0.00001 -0.00014 -0.00029 0.01368 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00003 0.00015 -0.00132 0.00359 -0.00216 + 14 8D 0 -0.00004 -0.00003 -0.00052 -0.00006 -0.00016 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.70770 -0.70770 -0.18715 0.18710 -0.00008 + 20 2S -0.00219 0.00217 0.73024 -0.73084 0.00021 + 21 3S 0.00048 -0.00057 0.02433 -0.02658 -0.00038 + 22 4S -0.00039 0.00080 -0.01433 0.02485 -0.00037 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00012 -0.00001 -0.70294 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 0.00001 0.00014 -0.00029 -0.01368 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00003 0.00015 0.00132 0.00359 0.00216 + 32 8D 0 -0.00004 0.00003 -0.00052 0.00006 -0.00016 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 38 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY 0.00003 0.00003 0.00012 0.00011 -0.00020 + 41 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 42 4 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 43 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 44 3PX -0.00003 -0.00003 -0.00010 -0.00010 0.00017 + 45 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010 + 46 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 47 5 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 48 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 49 3PX 0.00003 0.00003 0.00010 0.00010 -0.00017 + 50 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010 + 51 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 52 6 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 53 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY -0.00003 0.00003 -0.00012 0.00011 0.00020 + 56 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 57 7 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 58 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 59 3PX -0.00003 0.00003 -0.00010 0.00010 0.00017 + 60 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010 + 61 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 62 8 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 63 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 64 3PX 0.00003 -0.00003 0.00010 -0.00010 -0.00017 + 65 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010 + 66 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 6 7 8 9 10 + (EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O + Eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00003 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00013 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00052 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00279 + 5 5PX 0.00000 0.70312 0.00000 0.70313 0.00000 + 6 5PY 0.70312 0.00000 0.70313 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70321 + 8 6PX 0.00000 0.01336 0.00000 0.01348 0.00000 + 9 6PY 0.01336 0.00000 0.01348 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01417 + 11 7PX 0.00000 -0.00243 0.00000 -0.00343 0.00000 + 12 7PY -0.00243 0.00000 -0.00343 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00157 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00112 + 15 8D+1 0.00000 -0.00004 0.00000 -0.00020 0.00000 + 16 8D-1 -0.00004 0.00000 -0.00020 0.00000 0.00000 + 17 8D+2 0.00008 0.00000 0.00015 0.00000 0.00000 + 18 8D-2 0.00000 0.00008 0.00000 0.00015 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 + 21 3S 0.00000 0.00000 0.00000 0.00000 -0.00052 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00279 + 23 5PX 0.00000 0.70312 0.00000 -0.70313 0.00000 + 24 5PY 0.70312 0.00000 -0.70313 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70321 + 26 6PX 0.00000 0.01336 0.00000 -0.01348 0.00000 + 27 6PY 0.01336 0.00000 -0.01348 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01417 + 29 7PX 0.00000 -0.00243 0.00000 0.00343 0.00000 + 30 7PY -0.00243 0.00000 0.00343 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00157 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00112 + 33 8D+1 0.00000 0.00004 0.00000 -0.00020 0.00000 + 34 8D-1 0.00004 0.00000 -0.00020 0.00000 0.00000 + 35 8D+2 -0.00008 0.00000 0.00015 0.00000 0.00000 + 36 8D-2 0.00000 -0.00008 0.00000 0.00015 0.00000 + 37 3 H 1S 0.00061 0.00000 0.00072 0.00000 0.00009 + 38 2S 0.00098 0.00000 0.00110 0.00000 0.00078 + 39 3PX 0.00000 -0.00002 0.00000 0.00002 0.00000 + 40 3PY -0.00061 0.00000 -0.00063 0.00000 -0.00017 + 41 3PZ -0.00029 0.00000 -0.00017 0.00000 -0.00010 + 42 4 H 1S -0.00030 -0.00053 -0.00036 -0.00062 0.00009 + 43 2S -0.00049 -0.00085 -0.00055 -0.00095 0.00078 + 44 3PX -0.00026 -0.00046 -0.00028 -0.00047 0.00014 + 45 3PY -0.00016 -0.00026 -0.00014 -0.00028 0.00008 + 46 3PZ 0.00015 0.00025 0.00008 0.00014 -0.00010 + 47 5 H 1S -0.00030 0.00053 -0.00036 0.00062 0.00009 + 48 2S -0.00049 0.00085 -0.00055 0.00095 0.00078 + 49 3PX 0.00026 -0.00046 0.00028 -0.00047 -0.00014 + 50 3PY -0.00016 0.00026 -0.00014 0.00028 0.00008 + 51 3PZ 0.00015 -0.00025 0.00008 -0.00014 -0.00010 + 52 6 H 1S -0.00061 0.00000 0.00072 0.00000 -0.00009 + 53 2S -0.00098 0.00000 0.00110 0.00000 -0.00078 + 54 3PX 0.00000 -0.00002 0.00000 -0.00002 0.00000 + 55 3PY -0.00061 0.00000 0.00063 0.00000 -0.00017 + 56 3PZ -0.00029 0.00000 0.00017 0.00000 -0.00010 + 57 7 H 1S 0.00030 -0.00053 -0.00036 0.00062 -0.00009 + 58 2S 0.00049 -0.00085 -0.00055 0.00095 -0.00078 + 59 3PX 0.00026 -0.00046 -0.00028 0.00047 -0.00014 + 60 3PY -0.00016 0.00026 0.00014 -0.00028 0.00008 + 61 3PZ 0.00015 -0.00025 -0.00008 0.00014 -0.00010 + 62 8 H 1S 0.00030 0.00053 -0.00036 -0.00062 -0.00009 + 63 2S 0.00049 0.00085 -0.00055 -0.00095 -0.00078 + 64 3PX -0.00026 -0.00046 0.00028 0.00047 0.00014 + 65 3PY -0.00016 -0.00026 0.00014 0.00028 0.00008 + 66 3PZ 0.00015 0.00025 -0.00008 -0.00014 -0.00010 + 11 12 13 14 15 + (A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O + Eigenvalues -- -0.75963 -0.68141 -0.49898 -0.49898 -0.47154 + 1 1 Si 1S 0.04144 0.03693 0.00000 0.00000 0.00000 + 2 2S -0.16798 -0.14996 0.00000 0.00000 0.00000 + 3 3S 0.30305 0.27209 0.00000 0.00000 0.00000 + 4 4S 0.18060 0.17761 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.11524 0.00000 -0.11026 + 6 5PY 0.00000 0.00000 0.00000 -0.11524 0.00000 + 7 5PZ 0.01508 -0.04397 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.24078 0.00000 0.23239 + 9 6PY 0.00000 0.00000 0.00000 0.24078 0.00000 + 10 6PZ -0.03851 0.08676 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.11464 0.00000 0.11539 + 12 7PY 0.00000 0.00000 0.00000 0.11464 0.00000 + 13 7PZ -0.01495 0.02721 0.00000 0.00000 0.00000 + 14 8D 0 0.01775 -0.02709 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.02257 0.00000 0.04495 + 16 8D-1 0.00000 0.00000 0.00000 0.02257 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.05077 0.00000 + 18 8D-2 0.00000 0.00000 -0.05077 0.00000 -0.05598 + 19 2 Si 1S 0.04144 -0.03693 0.00000 0.00000 0.00000 + 20 2S -0.16798 0.14996 0.00000 0.00000 0.00000 + 21 3S 0.30305 -0.27209 0.00000 0.00000 0.00000 + 22 4S 0.18060 -0.17761 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.00000 -0.11524 0.00000 0.11026 + 24 5PY 0.00000 0.00000 0.00000 -0.11524 0.00000 + 25 5PZ -0.01508 -0.04397 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.24078 0.00000 -0.23239 + 27 6PY 0.00000 0.00000 0.00000 0.24078 0.00000 + 28 6PZ 0.03851 0.08676 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.11464 0.00000 -0.11539 + 30 7PY 0.00000 0.00000 0.00000 0.11464 0.00000 + 31 7PZ 0.01495 0.02721 0.00000 0.00000 0.00000 + 32 8D 0 0.01775 0.02709 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 -0.02257 0.00000 0.04495 + 34 8D-1 0.00000 0.00000 0.00000 -0.02257 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.05077 0.00000 + 36 8D-2 0.00000 0.00000 0.05077 0.00000 -0.05598 + 37 3 H 1S 0.11936 0.14816 0.00000 0.24778 0.00000 + 38 2S 0.03201 0.05294 0.00000 0.14210 0.00000 + 39 3PX 0.00000 0.00000 0.00353 0.00000 0.00327 + 40 3PY -0.01174 -0.01269 0.00000 -0.01240 0.00000 + 41 3PZ -0.00549 -0.00382 0.00000 -0.00524 0.00000 + 42 4 H 1S 0.11936 0.14816 -0.21459 -0.12389 -0.22689 + 43 2S 0.03201 0.05294 -0.12306 -0.07105 -0.14684 + 44 3PX 0.01017 0.01099 -0.00842 -0.00690 -0.00868 + 45 3PY 0.00587 0.00635 -0.00690 -0.00045 -0.00690 + 46 3PZ -0.00549 -0.00382 0.00454 0.00262 0.00613 + 47 5 H 1S 0.11936 0.14816 0.21459 -0.12389 0.22689 + 48 2S 0.03201 0.05294 0.12306 -0.07105 0.14684 + 49 3PX -0.01017 -0.01099 -0.00842 0.00690 -0.00868 + 50 3PY 0.00587 0.00635 0.00690 -0.00045 0.00690 + 51 3PZ -0.00549 -0.00382 -0.00454 0.00262 -0.00613 + 52 6 H 1S 0.11936 -0.14816 0.00000 -0.24778 0.00000 + 53 2S 0.03201 -0.05294 0.00000 -0.14210 0.00000 + 54 3PX 0.00000 0.00000 0.00353 0.00000 -0.00327 + 55 3PY 0.01174 -0.01269 0.00000 -0.01240 0.00000 + 56 3PZ 0.00549 -0.00382 0.00000 -0.00524 0.00000 + 57 7 H 1S 0.11936 -0.14816 -0.21459 0.12389 0.22689 + 58 2S 0.03201 -0.05294 -0.12306 0.07105 0.14684 + 59 3PX 0.01017 -0.01099 -0.00842 0.00690 0.00868 + 60 3PY -0.00587 0.00635 0.00690 -0.00045 -0.00690 + 61 3PZ 0.00549 -0.00382 -0.00454 0.00262 0.00613 + 62 8 H 1S 0.11936 -0.14816 0.21459 0.12389 -0.22689 + 63 2S 0.03201 -0.05294 0.12306 0.07105 -0.14684 + 64 3PX -0.01017 0.01099 -0.00842 -0.00690 0.00868 + 65 3PY -0.00587 0.00635 -0.00690 -0.00045 0.00690 + 66 3PZ 0.00549 -0.00382 0.00454 0.00262 -0.00613 + 16 17 18 19 20 + (EG)--O (A1G)--O (EU)--V (EU)--V (A2U)--V + Eigenvalues -- -0.47154 -0.40468 0.14078 0.14078 0.14982 + 1 1 Si 1S 0.00000 -0.00809 0.00000 0.00000 0.02235 + 2 2S 0.00000 0.03383 0.00000 0.00000 -0.14057 + 3 3S 0.00000 -0.06418 0.00000 0.00000 0.09029 + 4 4S 0.00000 -0.10562 0.00000 0.00000 1.46674 + 5 5PX 0.00000 0.00000 -0.06103 0.00000 0.00000 + 6 5PY -0.11026 0.00000 0.00000 -0.06103 0.00000 + 7 5PZ 0.00000 -0.15491 0.00000 0.00000 0.08049 + 8 6PX 0.00000 0.00000 0.11781 0.00000 0.00000 + 9 6PY 0.23239 0.00000 0.00000 0.11781 0.00000 + 10 6PZ 0.00000 0.34459 0.00000 0.00000 -0.13255 + 11 7PX 0.00000 0.00000 0.87535 0.00000 0.00000 + 12 7PY 0.11539 0.00000 0.00000 0.87535 0.00000 + 13 7PZ 0.00000 0.19253 0.00000 0.00000 -1.38026 + 14 8D 0 0.00000 -0.08051 0.00000 0.00000 -0.04062 + 15 8D+1 0.00000 0.00000 -0.11236 0.00000 0.00000 + 16 8D-1 0.04495 0.00000 0.00000 -0.11236 0.00000 + 17 8D+2 -0.05598 0.00000 0.00000 0.05049 0.00000 + 18 8D-2 0.00000 0.00000 0.05049 0.00000 0.00000 + 19 2 Si 1S 0.00000 -0.00809 0.00000 0.00000 -0.02235 + 20 2S 0.00000 0.03383 0.00000 0.00000 0.14057 + 21 3S 0.00000 -0.06418 0.00000 0.00000 -0.09029 + 22 4S 0.00000 -0.10562 0.00000 0.00000 -1.46674 + 23 5PX 0.00000 0.00000 -0.06103 0.00000 0.00000 + 24 5PY 0.11026 0.00000 0.00000 -0.06103 0.00000 + 25 5PZ 0.00000 0.15491 0.00000 0.00000 0.08049 + 26 6PX 0.00000 0.00000 0.11781 0.00000 0.00000 + 27 6PY -0.23239 0.00000 0.00000 0.11781 0.00000 + 28 6PZ 0.00000 -0.34459 0.00000 0.00000 -0.13255 + 29 7PX 0.00000 0.00000 0.87535 0.00000 0.00000 + 30 7PY -0.11539 0.00000 0.00000 0.87535 0.00000 + 31 7PZ 0.00000 -0.19253 0.00000 0.00000 -1.38026 + 32 8D 0 0.00000 -0.08051 0.00000 0.00000 0.04062 + 33 8D+1 0.00000 0.00000 0.11236 0.00000 0.00000 + 34 8D-1 0.04495 0.00000 0.00000 0.11236 0.00000 + 35 8D+2 -0.05598 0.00000 0.00000 -0.05049 0.00000 + 36 8D-2 0.00000 0.00000 -0.05049 0.00000 0.00000 + 37 3 H 1S 0.26200 0.10527 0.00000 -0.14347 0.00674 + 38 2S 0.16956 0.09104 0.00000 -0.80664 -0.10384 + 39 3PX 0.00000 0.00000 0.00869 0.00000 0.00000 + 40 3PY -0.01267 -0.00605 0.00000 0.00985 -0.00120 + 41 3PZ -0.00708 0.00353 0.00000 -0.00453 -0.00889 + 42 4 H 1S -0.13100 0.10527 0.12425 0.07174 0.00674 + 43 2S -0.08478 0.09104 0.69857 0.40332 -0.10384 + 44 3PX -0.00690 0.00524 0.00956 0.00050 0.00104 + 45 3PY -0.00071 0.00303 0.00050 0.00898 0.00060 + 46 3PZ 0.00354 0.00353 0.00392 0.00226 -0.00889 + 47 5 H 1S -0.13100 0.10527 -0.12425 0.07174 0.00674 + 48 2S -0.08478 0.09104 -0.69857 0.40332 -0.10384 + 49 3PX 0.00690 -0.00524 0.00956 -0.00050 -0.00104 + 50 3PY -0.00071 0.00303 -0.00050 0.00898 0.00060 + 51 3PZ 0.00354 0.00353 -0.00392 0.00226 -0.00889 + 52 6 H 1S 0.26200 0.10527 0.00000 0.14347 -0.00674 + 53 2S 0.16956 0.09104 0.00000 0.80664 0.10384 + 54 3PX 0.00000 0.00000 0.00869 0.00000 0.00000 + 55 3PY 0.01267 0.00605 0.00000 0.00985 -0.00120 + 56 3PZ 0.00708 -0.00353 0.00000 -0.00453 -0.00889 + 57 7 H 1S -0.13100 0.10527 0.12425 -0.07174 -0.00674 + 58 2S -0.08478 0.09104 0.69857 -0.40332 0.10384 + 59 3PX -0.00690 0.00524 0.00956 -0.00050 -0.00104 + 60 3PY 0.00071 -0.00303 -0.00050 0.00898 0.00060 + 61 3PZ -0.00354 -0.00353 -0.00392 0.00226 -0.00889 + 62 8 H 1S -0.13100 0.10527 -0.12425 -0.07174 -0.00674 + 63 2S -0.08478 0.09104 -0.69857 -0.40332 0.10384 + 64 3PX 0.00690 -0.00524 0.00956 0.00050 0.00104 + 65 3PY 0.00071 -0.00303 0.00050 0.00898 0.00060 + 66 3PZ -0.00354 -0.00353 0.00392 0.00226 -0.00889 + 21 22 23 24 25 + (A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V + Eigenvalues -- 0.17780 0.19369 0.19369 0.22401 0.35268 + 1 1 Si 1S 0.02532 0.00000 0.00000 0.02628 0.02285 + 2 2S -0.10359 0.00000 0.00000 -0.15599 -0.00833 + 3 3S 0.22606 0.00000 0.00000 0.13382 0.39008 + 4 4S 1.49802 0.00000 0.00000 1.88841 -0.02526 + 5 5PX 0.00000 -0.06452 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.06452 0.00000 0.00000 + 7 5PZ -0.02506 0.00000 0.00000 -0.04599 -0.10995 + 8 6PX 0.00000 0.09941 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.09941 0.00000 0.00000 + 10 6PZ -0.00535 0.00000 0.00000 0.12166 0.53616 + 11 7PX 0.00000 1.73298 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 1.73298 0.00000 0.00000 + 13 7PZ 0.79764 0.00000 0.00000 0.64193 -0.51663 + 14 8D 0 0.08871 0.00000 0.00000 0.03778 -0.23088 + 15 8D+1 0.00000 0.04339 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.04339 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.08157 0.00000 0.00000 + 18 8D-2 0.00000 0.08157 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.02532 0.00000 0.00000 -0.02628 0.02285 + 20 2S -0.10359 0.00000 0.00000 0.15599 -0.00833 + 21 3S 0.22606 0.00000 0.00000 -0.13382 0.39008 + 22 4S 1.49802 0.00000 0.00000 -1.88841 -0.02526 + 23 5PX 0.00000 0.06452 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.06452 0.00000 0.00000 + 25 5PZ 0.02506 0.00000 0.00000 -0.04599 0.10995 + 26 6PX 0.00000 -0.09941 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 -0.09941 0.00000 0.00000 + 28 6PZ 0.00535 0.00000 0.00000 0.12166 -0.53616 + 29 7PX 0.00000 -1.73298 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 -1.73298 0.00000 0.00000 + 31 7PZ -0.79764 0.00000 0.00000 0.64193 0.51663 + 32 8D 0 0.08871 0.00000 0.00000 -0.03778 -0.23088 + 33 8D+1 0.00000 0.04339 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.04339 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.08157 0.00000 0.00000 + 36 8D-2 0.00000 0.08157 0.00000 0.00000 0.00000 + 37 3 H 1S -0.03300 0.00000 -0.04794 -0.05729 0.12428 + 38 2S -0.79491 0.00000 -1.24572 -0.97940 -0.31339 + 39 3PX 0.00000 0.01157 0.00000 0.00000 0.00000 + 40 3PY -0.00042 0.00000 0.00905 -0.00080 -0.00254 + 41 3PZ 0.00739 0.00000 0.01121 0.00765 -0.00572 + 42 4 H 1S -0.03300 0.04152 0.02397 -0.05729 0.12428 + 43 2S -0.79491 1.07883 0.62286 -0.97940 -0.31339 + 44 3PX 0.00037 0.00968 -0.00109 0.00069 0.00220 + 45 3PY 0.00021 -0.00109 0.01094 0.00040 0.00127 + 46 3PZ 0.00739 -0.00971 -0.00561 0.00765 -0.00572 + 47 5 H 1S -0.03300 -0.04152 0.02397 -0.05729 0.12428 + 48 2S -0.79491 -1.07883 0.62286 -0.97940 -0.31339 + 49 3PX -0.00037 0.00968 0.00109 -0.00069 -0.00220 + 50 3PY 0.00021 0.00109 0.01094 0.00040 0.00127 + 51 3PZ 0.00739 0.00971 -0.00561 0.00765 -0.00572 + 52 6 H 1S -0.03300 0.00000 -0.04794 0.05729 0.12428 + 53 2S -0.79491 0.00000 -1.24572 0.97940 -0.31339 + 54 3PX 0.00000 -0.01157 0.00000 0.00000 0.00000 + 55 3PY 0.00042 0.00000 -0.00905 -0.00080 0.00254 + 56 3PZ -0.00739 0.00000 -0.01121 0.00765 0.00572 + 57 7 H 1S -0.03300 -0.04152 0.02397 0.05729 0.12428 + 58 2S -0.79491 -1.07883 0.62286 0.97940 -0.31339 + 59 3PX 0.00037 -0.00968 -0.00109 -0.00069 0.00220 + 60 3PY -0.00021 -0.00109 -0.01094 0.00040 -0.00127 + 61 3PZ -0.00739 -0.00971 0.00561 0.00765 0.00572 + 62 8 H 1S -0.03300 0.04152 0.02397 0.05729 0.12428 + 63 2S -0.79491 1.07883 0.62286 0.97940 -0.31339 + 64 3PX -0.00037 -0.00968 0.00109 0.00069 -0.00220 + 65 3PY -0.00021 0.00109 -0.01094 0.00040 -0.00127 + 66 3PZ -0.00739 0.00971 0.00561 0.00765 0.00572 + 26 27 28 29 30 + (EU)--V (EU)--V (EG)--V (EG)--V (EU)--V + Eigenvalues -- 0.40276 0.40276 0.43561 0.43561 0.46388 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.15855 0.00000 -0.14773 0.00000 -0.01428 + 6 5PY 0.00000 -0.15855 0.00000 -0.14773 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.70214 0.00000 0.67731 0.00000 0.03404 + 9 6PY 0.00000 0.70214 0.00000 0.67731 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.27196 0.00000 -0.44233 0.00000 0.52106 + 12 7PY 0.00000 -0.27196 0.00000 -0.44233 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.00922 0.00000 0.05202 0.00000 0.59225 + 16 8D-1 0.00000 -0.00922 0.00000 0.05202 0.00000 + 17 8D+2 0.00000 -0.15745 0.00000 -0.24194 0.00000 + 18 8D-2 -0.15745 0.00000 -0.24194 0.00000 0.22230 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PX -0.15855 0.00000 0.14773 0.00000 -0.01428 + 24 5PY 0.00000 -0.15855 0.00000 0.14773 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.70214 0.00000 -0.67731 0.00000 0.03404 + 27 6PY 0.00000 0.70214 0.00000 -0.67731 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX -0.27196 0.00000 0.44233 0.00000 0.52106 + 30 7PY 0.00000 -0.27196 0.00000 0.44233 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00922 0.00000 0.05202 0.00000 -0.59225 + 34 8D-1 0.00000 0.00922 0.00000 0.05202 0.00000 + 35 8D+2 0.00000 0.15745 0.00000 -0.24194 0.00000 + 36 8D-2 0.15745 0.00000 -0.24194 0.00000 -0.22230 + 37 3 H 1S 0.00000 0.21497 0.00000 0.20747 0.00000 + 38 2S 0.00000 -0.59038 0.00000 -0.59552 0.00000 + 39 3PX 0.00435 0.00000 -0.00010 0.00000 0.03402 + 40 3PY 0.00000 -0.00180 0.00000 0.00766 0.00000 + 41 3PZ 0.00000 0.00084 0.00000 -0.01233 0.00000 + 42 4 H 1S -0.18617 -0.10749 -0.17967 -0.10373 -0.03921 + 43 2S 0.51128 0.29519 0.51574 0.29776 0.53745 + 44 3PX -0.00026 -0.00266 0.00572 0.00336 0.01445 + 45 3PY -0.00266 0.00281 0.00336 0.00184 -0.01130 + 46 3PZ -0.00073 -0.00042 0.01068 0.00616 -0.01794 + 47 5 H 1S 0.18617 -0.10749 0.17967 -0.10373 0.03921 + 48 2S -0.51128 0.29519 -0.51574 0.29776 -0.53745 + 49 3PX -0.00026 0.00266 0.00572 -0.00336 0.01445 + 50 3PY 0.00266 0.00281 -0.00336 0.00184 0.01130 + 51 3PZ 0.00073 -0.00042 -0.01068 0.00616 0.01794 + 52 6 H 1S 0.00000 -0.21497 0.00000 0.20747 0.00000 + 53 2S 0.00000 0.59038 0.00000 -0.59552 0.00000 + 54 3PX 0.00435 0.00000 0.00010 0.00000 0.03402 + 55 3PY 0.00000 -0.00180 0.00000 -0.00766 0.00000 + 56 3PZ 0.00000 0.00084 0.00000 0.01233 0.00000 + 57 7 H 1S -0.18617 0.10749 0.17967 -0.10373 -0.03921 + 58 2S 0.51128 -0.29519 -0.51574 0.29776 0.53745 + 59 3PX -0.00026 0.00266 -0.00572 0.00336 0.01445 + 60 3PY 0.00266 0.00281 0.00336 -0.00184 0.01130 + 61 3PZ 0.00073 -0.00042 0.01068 -0.00616 0.01794 + 62 8 H 1S 0.18617 0.10749 -0.17967 -0.10373 0.03921 + 63 2S -0.51128 -0.29519 0.51574 0.29776 -0.53745 + 64 3PX -0.00026 -0.00266 -0.00572 -0.00336 0.01445 + 65 3PY -0.00266 0.00281 -0.00336 -0.00184 -0.01130 + 66 3PZ -0.00073 -0.00042 -0.01068 -0.00616 -0.01794 + 31 32 33 34 35 + (EU)--V (A2U)--V (A1G)--V (EU)--V (EU)--V + Eigenvalues -- 0.46388 0.48032 0.52396 0.62129 0.62129 + 1 1 Si 1S 0.00000 0.01168 -0.03998 0.00000 0.00000 + 2 2S 0.00000 -0.03125 -0.24006 0.00000 0.00000 + 3 3S 0.00000 0.13573 -1.22766 0.00000 0.00000 + 4 4S 0.00000 -0.52126 2.62856 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.10768 0.00000 + 6 5PY 0.01428 0.00000 0.00000 0.00000 -0.10768 + 7 5PZ 0.00000 0.19425 -0.07996 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.45400 0.00000 + 9 6PY -0.03404 0.00000 0.00000 0.00000 0.45400 + 10 6PZ 0.00000 -0.77096 0.39139 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 1.24637 0.00000 + 12 7PY -0.52106 0.00000 0.00000 0.00000 -1.24637 + 13 7PZ 0.00000 1.39995 0.23452 0.00000 0.00000 + 14 8D 0 0.00000 -0.29959 -0.17354 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.25778 0.00000 + 16 8D-1 -0.59225 0.00000 0.00000 0.00000 -0.25778 + 17 8D+2 -0.22230 0.00000 0.00000 0.00000 0.61789 + 18 8D-2 0.00000 0.00000 0.00000 -0.61789 0.00000 + 19 2 Si 1S 0.00000 -0.01168 -0.03998 0.00000 0.00000 + 20 2S 0.00000 0.03125 -0.24006 0.00000 0.00000 + 21 3S 0.00000 -0.13573 -1.22766 0.00000 0.00000 + 22 4S 0.00000 0.52126 2.62856 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.10768 0.00000 + 24 5PY 0.01428 0.00000 0.00000 0.00000 -0.10768 + 25 5PZ 0.00000 0.19425 0.07996 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 -0.45400 0.00000 + 27 6PY -0.03404 0.00000 0.00000 0.00000 0.45400 + 28 6PZ 0.00000 -0.77096 -0.39139 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 1.24637 0.00000 + 30 7PY -0.52106 0.00000 0.00000 0.00000 -1.24637 + 31 7PZ 0.00000 1.39995 -0.23452 0.00000 0.00000 + 32 8D 0 0.00000 0.29959 -0.17354 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 -0.25778 0.00000 + 34 8D-1 0.59225 0.00000 0.00000 0.00000 0.25778 + 35 8D+2 0.22230 0.00000 0.00000 0.00000 -0.61789 + 36 8D-2 0.00000 0.00000 0.00000 0.61789 0.00000 + 37 3 H 1S -0.04527 -0.18131 -0.23356 0.00000 -0.20440 + 38 2S 0.62060 -0.10367 -0.65283 0.00000 1.36168 + 39 3PX 0.00000 0.00000 0.00000 -0.02796 0.00000 + 40 3PY -0.00793 0.01716 0.00884 0.00000 -0.06329 + 41 3PZ -0.02071 -0.01479 0.00343 0.00000 0.00401 + 42 4 H 1S 0.02264 -0.18131 -0.23356 -0.17701 0.10220 + 43 2S -0.31030 -0.10367 -0.65283 1.17925 -0.68084 + 44 3PX 0.01130 -0.01486 -0.00765 0.04048 -0.03951 + 45 3PY -0.02750 -0.00858 -0.00442 0.03951 0.00515 + 46 3PZ 0.01036 -0.01479 0.00343 0.00348 -0.00201 + 47 5 H 1S 0.02264 -0.18131 -0.23356 0.17701 0.10220 + 48 2S -0.31030 -0.10367 -0.65283 -1.17925 -0.68084 + 49 3PX -0.01130 0.01486 0.00765 0.04048 0.03951 + 50 3PY -0.02750 -0.00858 -0.00442 -0.03951 0.00515 + 51 3PZ 0.01036 -0.01479 0.00343 -0.00348 -0.00201 + 52 6 H 1S 0.04527 0.18131 -0.23356 0.00000 0.20440 + 53 2S -0.62060 0.10367 -0.65283 0.00000 -1.36168 + 54 3PX 0.00000 0.00000 0.00000 -0.02796 0.00000 + 55 3PY -0.00793 0.01716 -0.00884 0.00000 -0.06329 + 56 3PZ -0.02071 -0.01479 -0.00343 0.00000 0.00401 + 57 7 H 1S -0.02264 0.18131 -0.23356 -0.17701 -0.10220 + 58 2S 0.31030 0.10367 -0.65283 1.17925 0.68084 + 59 3PX -0.01130 0.01486 -0.00765 0.04048 0.03951 + 60 3PY -0.02750 -0.00858 0.00442 -0.03951 0.00515 + 61 3PZ 0.01036 -0.01479 -0.00343 -0.00348 -0.00201 + 62 8 H 1S -0.02264 0.18131 -0.23356 0.17701 -0.10220 + 63 2S 0.31030 0.10367 -0.65283 -1.17925 0.68084 + 64 3PX 0.01130 -0.01486 0.00765 0.04048 -0.03951 + 65 3PY -0.02750 -0.00858 0.00442 0.03951 0.00515 + 66 3PZ 0.01036 -0.01479 -0.00343 0.00348 -0.00201 + 36 37 38 39 40 + (EG)--V (EG)--V (A1G)--V (EG)--V (EG)--V + Eigenvalues -- 0.62155 0.62155 0.67300 0.69014 0.69014 + 1 1 Si 1S 0.00000 0.00000 -0.02209 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.07513 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.54321 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.15500 0.00000 0.00000 + 5 5PX 0.00000 0.13985 0.00000 -0.01545 0.00000 + 6 5PY 0.13985 0.00000 0.00000 0.00000 -0.01545 + 7 5PZ 0.00000 0.00000 0.13332 0.00000 0.00000 + 8 6PX 0.00000 -0.58626 0.00000 -0.03487 0.00000 + 9 6PY -0.58626 0.00000 0.00000 0.00000 -0.03487 + 10 6PZ 0.00000 0.00000 -0.64604 0.00000 0.00000 + 11 7PX 0.00000 1.82073 0.00000 0.85857 0.00000 + 12 7PY 1.82073 0.00000 0.00000 0.00000 0.85857 + 13 7PZ 0.00000 0.00000 1.00890 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.52340 0.00000 0.00000 + 15 8D+1 0.00000 0.27051 0.00000 -0.67937 0.00000 + 16 8D-1 0.27051 0.00000 0.00000 0.00000 -0.67937 + 17 8D+2 -0.59546 0.00000 0.00000 0.00000 -0.36423 + 18 8D-2 0.00000 -0.59546 0.00000 -0.36423 0.00000 + 19 2 Si 1S 0.00000 0.00000 -0.02209 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.07513 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.54321 0.00000 0.00000 + 22 4S 0.00000 0.00000 2.15500 0.00000 0.00000 + 23 5PX 0.00000 -0.13985 0.00000 0.01545 0.00000 + 24 5PY -0.13985 0.00000 0.00000 0.00000 0.01545 + 25 5PZ 0.00000 0.00000 -0.13332 0.00000 0.00000 + 26 6PX 0.00000 0.58626 0.00000 0.03487 0.00000 + 27 6PY 0.58626 0.00000 0.00000 0.00000 0.03487 + 28 6PZ 0.00000 0.00000 0.64604 0.00000 0.00000 + 29 7PX 0.00000 -1.82073 0.00000 -0.85857 0.00000 + 30 7PY -1.82073 0.00000 0.00000 0.00000 -0.85857 + 31 7PZ 0.00000 0.00000 -1.00890 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 -0.52340 0.00000 0.00000 + 33 8D+1 0.00000 0.27051 0.00000 -0.67937 0.00000 + 34 8D-1 0.27051 0.00000 0.00000 0.00000 -0.67937 + 35 8D+2 -0.59546 0.00000 0.00000 0.00000 -0.36423 + 36 8D-2 0.00000 -0.59546 0.00000 -0.36423 0.00000 + 37 3 H 1S 0.18351 0.00000 0.21261 0.00000 -0.14398 + 38 2S -1.40148 0.00000 -0.90056 0.00000 -0.28878 + 39 3PX 0.00000 -0.01812 0.00000 -0.01147 0.00000 + 40 3PY 0.06025 0.00000 0.03178 0.00000 0.01783 + 41 3PZ 0.04548 0.00000 -0.01203 0.00000 -0.07519 + 42 4 H 1S -0.09176 -0.15893 0.21261 0.12469 0.07199 + 43 2S 0.70074 1.21371 -0.90056 0.25009 0.14439 + 44 3PX 0.03394 0.04066 -0.02752 0.01050 0.01269 + 45 3PY 0.00147 0.03394 -0.01589 0.01269 -0.00415 + 46 3PZ -0.02274 -0.03939 -0.01203 0.06512 0.03760 + 47 5 H 1S -0.09176 0.15893 0.21261 -0.12469 0.07199 + 48 2S 0.70074 -1.21371 -0.90056 -0.25009 0.14439 + 49 3PX -0.03394 0.04066 0.02752 0.01050 -0.01269 + 50 3PY 0.00147 -0.03394 -0.01589 -0.01269 -0.00415 + 51 3PZ -0.02274 0.03939 -0.01203 -0.06512 0.03760 + 52 6 H 1S 0.18351 0.00000 0.21261 0.00000 -0.14398 + 53 2S -1.40148 0.00000 -0.90056 0.00000 -0.28878 + 54 3PX 0.00000 0.01812 0.00000 0.01147 0.00000 + 55 3PY -0.06025 0.00000 -0.03178 0.00000 -0.01783 + 56 3PZ -0.04548 0.00000 0.01203 0.00000 0.07519 + 57 7 H 1S -0.09176 0.15893 0.21261 -0.12469 0.07199 + 58 2S 0.70074 -1.21371 -0.90056 -0.25009 0.14439 + 59 3PX 0.03394 -0.04066 -0.02752 -0.01050 0.01269 + 60 3PY -0.00147 0.03394 0.01589 0.01269 0.00415 + 61 3PZ 0.02274 -0.03939 0.01203 0.06512 -0.03760 + 62 8 H 1S -0.09176 -0.15893 0.21261 0.12469 0.07199 + 63 2S 0.70074 1.21371 -0.90056 0.25009 0.14439 + 64 3PX -0.03394 -0.04066 0.02752 -0.01050 -0.01269 + 65 3PY -0.00147 -0.03394 0.01589 -0.01269 0.00415 + 66 3PZ 0.02274 0.03939 0.01203 -0.06512 -0.03760 + 41 42 43 44 45 + (A2U)--V (A2U)--V (A1G)--V (EG)--V (EG)--V + Eigenvalues -- 0.72031 0.75863 0.90851 1.08658 1.08658 + 1 1 Si 1S -0.05989 -0.04930 -0.04905 0.00000 0.00000 + 2 2S -0.16259 -0.40612 -0.07018 0.00000 0.00000 + 3 3S -1.41864 -1.73452 -1.04950 0.00000 0.00000 + 4 4S 3.65562 5.04860 1.65835 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.08628 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.08628 + 7 5PZ 0.00407 -0.04639 -0.02389 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.31596 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.31596 + 10 6PZ -0.01706 0.19482 0.27050 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.05322 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.05322 + 13 7PZ 0.45078 -1.77234 -0.05542 0.00000 0.00000 + 14 8D 0 -0.44319 0.31736 0.41555 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.48709 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.48709 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.50731 + 18 8D-2 0.00000 0.00000 0.00000 -0.50731 0.00000 + 19 2 Si 1S 0.05989 0.04930 -0.04905 0.00000 0.00000 + 20 2S 0.16259 0.40612 -0.07018 0.00000 0.00000 + 21 3S 1.41864 1.73452 -1.04950 0.00000 0.00000 + 22 4S -3.65562 -5.04860 1.65835 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.08628 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.08628 + 25 5PZ 0.00407 -0.04639 0.02389 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 -0.31596 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.31596 + 28 6PZ -0.01706 0.19482 -0.27050 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 -0.05322 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.05322 + 31 7PZ 0.45078 -1.77234 0.05542 0.00000 0.00000 + 32 8D 0 0.44319 -0.31736 0.41555 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.48709 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.48709 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.50731 + 36 8D-2 0.00000 0.00000 0.00000 -0.50731 0.00000 + 37 3 H 1S 0.30869 -0.33932 0.46238 0.00000 0.84876 + 38 2S -1.23770 -0.29996 -0.71652 0.00000 -0.37173 + 39 3PX 0.00000 0.00000 0.00000 0.01417 0.00000 + 40 3PY 0.03736 -0.00032 0.02689 0.00000 0.06103 + 41 3PZ 0.01000 0.00142 0.02313 0.00000 -0.01137 + 42 4 H 1S 0.30869 -0.33932 0.46238 0.73504 -0.42438 + 43 2S -1.23770 -0.29996 -0.71652 -0.32193 0.18587 + 44 3PX -0.03236 0.00028 -0.02329 -0.04223 0.03256 + 45 3PY -0.01868 0.00016 -0.01345 -0.03256 0.00463 + 46 3PZ 0.01000 0.00142 0.02313 -0.00984 0.00568 + 47 5 H 1S 0.30869 -0.33932 0.46238 -0.73504 -0.42438 + 48 2S -1.23770 -0.29996 -0.71652 0.32193 0.18587 + 49 3PX 0.03236 -0.00028 0.02329 -0.04223 -0.03256 + 50 3PY -0.01868 0.00016 -0.01345 0.03256 0.00463 + 51 3PZ 0.01000 0.00142 0.02313 0.00984 0.00568 + 52 6 H 1S -0.30869 0.33932 0.46238 0.00000 0.84876 + 53 2S 1.23770 0.29996 -0.71652 0.00000 -0.37173 + 54 3PX 0.00000 0.00000 0.00000 -0.01417 0.00000 + 55 3PY 0.03736 -0.00032 -0.02689 0.00000 -0.06103 + 56 3PZ 0.01000 0.00142 -0.02313 0.00000 0.01137 + 57 7 H 1S -0.30869 0.33932 0.46238 -0.73504 -0.42438 + 58 2S 1.23770 0.29996 -0.71652 0.32193 0.18587 + 59 3PX 0.03236 -0.00028 -0.02329 0.04223 0.03256 + 60 3PY -0.01868 0.00016 0.01345 -0.03256 -0.00463 + 61 3PZ 0.01000 0.00142 -0.02313 -0.00984 -0.00568 + 62 8 H 1S -0.30869 0.33932 0.46238 0.73504 -0.42438 + 63 2S 1.23770 0.29996 -0.71652 -0.32193 0.18587 + 64 3PX -0.03236 0.00028 0.02329 0.04223 -0.03256 + 65 3PY -0.01868 0.00016 0.01345 0.03256 -0.00463 + 66 3PZ 0.01000 0.00142 -0.02313 0.00984 -0.00568 + 46 47 48 49 50 + (A2U)--V (EU)--V (EU)--V (A1U)--V (A2G)--V + Eigenvalues -- 1.12794 1.17907 1.17907 1.48308 1.48319 + 1 1 Si 1S -0.01498 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.20163 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.67582 0.00000 0.00000 0.00000 0.00000 + 4 4S 2.99204 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.09747 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.09747 0.00000 0.00000 + 7 5PZ 0.17205 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.35745 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.35745 0.00000 0.00000 + 10 6PZ -0.74966 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.08353 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.08353 0.00000 0.00000 + 13 7PZ -0.99960 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 1.11486 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.33539 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.33539 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.51453 0.00000 0.00000 + 18 8D-2 0.00000 -0.51453 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.01498 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.20163 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.67582 0.00000 0.00000 0.00000 0.00000 + 22 4S -2.99204 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 -0.09747 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.09747 0.00000 0.00000 + 25 5PZ 0.17205 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.35745 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 -0.35745 0.00000 0.00000 + 28 6PZ -0.74966 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 -0.08353 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.08353 0.00000 0.00000 + 31 7PZ -0.99960 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 -1.11486 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 -0.33539 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.33539 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 -0.51453 0.00000 0.00000 + 36 8D-2 0.00000 0.51453 0.00000 0.00000 0.00000 + 37 3 H 1S 0.32200 0.00000 0.83526 0.00000 0.00000 + 38 2S -0.46226 0.00000 -0.51354 0.00000 0.00000 + 39 3PX 0.00000 -0.05119 0.00000 0.40918 0.40918 + 40 3PY 0.03055 0.00000 0.11050 0.00000 0.00000 + 41 3PZ 0.01295 0.00000 0.03236 0.00000 0.00000 + 42 4 H 1S 0.32200 0.72336 -0.41763 0.00000 0.00000 + 43 2S -0.46226 -0.44474 0.25677 0.00000 0.00000 + 44 3PX -0.02646 -0.09568 0.02568 -0.20459 -0.20459 + 45 3PY -0.01528 -0.02568 0.06602 0.35436 0.35436 + 46 3PZ 0.01295 0.02802 -0.01618 0.00000 0.00000 + 47 5 H 1S 0.32200 -0.72336 -0.41763 0.00000 0.00000 + 48 2S -0.46226 0.44474 0.25677 0.00000 0.00000 + 49 3PX 0.02646 -0.09568 -0.02568 -0.20459 -0.20459 + 50 3PY -0.01528 0.02568 0.06602 -0.35436 -0.35436 + 51 3PZ 0.01295 -0.02802 -0.01618 0.00000 0.00000 + 52 6 H 1S -0.32200 0.00000 -0.83526 0.00000 0.00000 + 53 2S 0.46226 0.00000 0.51354 0.00000 0.00000 + 54 3PX 0.00000 -0.05119 0.00000 0.40918 -0.40918 + 55 3PY 0.03055 0.00000 0.11050 0.00000 0.00000 + 56 3PZ 0.01295 0.00000 0.03236 0.00000 0.00000 + 57 7 H 1S -0.32200 0.72336 0.41763 0.00000 0.00000 + 58 2S 0.46226 -0.44474 -0.25677 0.00000 0.00000 + 59 3PX 0.02646 -0.09568 -0.02568 -0.20459 0.20459 + 60 3PY -0.01528 0.02568 0.06602 -0.35436 0.35436 + 61 3PZ 0.01295 -0.02802 -0.01618 0.00000 0.00000 + 62 8 H 1S -0.32200 -0.72336 0.41763 0.00000 0.00000 + 63 2S 0.46226 0.44474 -0.25677 0.00000 0.00000 + 64 3PX -0.02646 -0.09568 0.02568 -0.20459 0.20459 + 65 3PY -0.01528 -0.02568 0.06602 0.35436 -0.35436 + 66 3PZ 0.01295 0.02802 -0.01618 0.00000 0.00000 + 51 52 53 54 55 + (EU)--V (EU)--V (EG)--V (EG)--V (A2U)--V + Eigenvalues -- 1.57876 1.57876 1.66058 1.66058 1.78289 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00014 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03408 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.05981 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.40936 + 5 5PX -0.00831 0.00000 0.00000 -0.01538 0.00000 + 6 5PY 0.00000 0.00831 -0.01538 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.02008 + 8 6PX 0.06918 0.00000 0.00000 -0.00954 0.00000 + 9 6PY 0.00000 -0.06918 -0.00954 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00591 + 11 7PX -0.21536 0.00000 0.00000 0.44546 0.00000 + 12 7PY 0.00000 0.21536 0.44546 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40773 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.31994 + 15 8D+1 0.14640 0.00000 0.00000 -0.32137 0.00000 + 16 8D-1 0.00000 -0.14640 -0.32137 0.00000 0.00000 + 17 8D+2 0.00000 0.05301 0.11948 0.00000 0.00000 + 18 8D-2 -0.05301 0.00000 0.00000 0.11948 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.03408 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.05981 + 22 4S 0.00000 0.00000 0.00000 0.00000 -0.40936 + 23 5PX -0.00831 0.00000 0.00000 0.01538 0.00000 + 24 5PY 0.00000 0.00831 0.01538 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.02008 + 26 6PX 0.06918 0.00000 0.00000 0.00954 0.00000 + 27 6PY 0.00000 -0.06918 0.00954 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00591 + 29 7PX -0.21536 0.00000 0.00000 -0.44546 0.00000 + 30 7PY 0.00000 0.21536 -0.44546 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40773 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.31994 + 33 8D+1 -0.14640 0.00000 0.00000 -0.32137 0.00000 + 34 8D-1 0.00000 0.14640 -0.32137 0.00000 0.00000 + 35 8D+2 0.00000 -0.05301 0.11948 0.00000 0.00000 + 36 8D-2 0.05301 0.00000 0.00000 0.11948 0.00000 + 37 3 H 1S 0.00000 0.11094 0.07926 0.00000 -0.06233 + 38 2S 0.00000 -0.19971 -0.18543 0.00000 0.02075 + 39 3PX 0.22988 0.00000 0.00000 -0.41306 0.00000 + 40 3PY 0.00000 -0.23317 -0.23423 0.00000 -0.08759 + 41 3PZ 0.00000 0.50125 0.39377 0.00000 0.45009 + 42 4 H 1S 0.09608 -0.05547 -0.03963 -0.06864 -0.06233 + 43 2S -0.17295 0.09985 0.09272 0.16059 0.02075 + 44 3PX 0.23235 -0.00142 0.07744 -0.27894 0.07585 + 45 3PY 0.00142 -0.23070 -0.36836 0.07744 0.04379 + 46 3PZ 0.43410 -0.25063 -0.19688 -0.34101 0.45009 + 47 5 H 1S -0.09608 -0.05547 -0.03963 0.06864 -0.06233 + 48 2S 0.17295 0.09985 0.09272 -0.16059 0.02075 + 49 3PX 0.23235 0.00142 -0.07744 -0.27894 -0.07585 + 50 3PY -0.00142 -0.23070 -0.36836 -0.07744 0.04379 + 51 3PZ -0.43410 -0.25063 -0.19688 0.34101 0.45009 + 52 6 H 1S 0.00000 -0.11094 0.07926 0.00000 0.06233 + 53 2S 0.00000 0.19971 -0.18543 0.00000 -0.02075 + 54 3PX 0.22988 0.00000 0.00000 0.41306 0.00000 + 55 3PY 0.00000 -0.23317 0.23423 0.00000 -0.08759 + 56 3PZ 0.00000 0.50125 -0.39377 0.00000 0.45009 + 57 7 H 1S 0.09608 0.05547 -0.03963 0.06864 0.06233 + 58 2S -0.17295 -0.09985 0.09272 -0.16059 -0.02075 + 59 3PX 0.23235 0.00142 0.07744 0.27894 -0.07585 + 60 3PY -0.00142 -0.23070 0.36836 0.07744 0.04379 + 61 3PZ -0.43410 -0.25063 0.19688 -0.34101 0.45009 + 62 8 H 1S -0.09608 0.05547 -0.03963 -0.06864 0.06233 + 63 2S 0.17295 -0.09985 0.09272 0.16059 -0.02075 + 64 3PX 0.23235 -0.00142 -0.07744 0.27894 0.07585 + 65 3PY 0.00142 -0.23070 0.36836 -0.07744 0.04379 + 66 3PZ 0.43410 -0.25063 0.19688 0.34101 0.45009 + 56 57 58 59 60 + (A1G)--V (EU)--V (EU)--V (EG)--V (EG)--V + Eigenvalues -- 1.78910 1.91055 1.91055 1.91282 1.91282 + 1 1 Si 1S 0.00491 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00886 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.12067 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.18952 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.01823 0.00000 0.00000 -0.02001 + 6 5PY 0.00000 0.00000 -0.01823 -0.02001 0.00000 + 7 5PZ 0.03128 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.05729 0.00000 0.00000 0.14260 + 9 6PY 0.00000 0.00000 0.05729 0.14260 0.00000 + 10 6PZ -0.10738 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.10700 0.00000 0.00000 -0.01945 + 12 7PY 0.00000 0.00000 0.10700 -0.01945 0.00000 + 13 7PZ -0.18858 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.27428 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.17004 0.00000 0.00000 -0.34584 + 16 8D-1 0.00000 0.00000 0.17004 -0.34584 0.00000 + 17 8D+2 0.00000 0.00000 0.45396 -0.38693 0.00000 + 18 8D-2 0.00000 -0.45396 0.00000 0.00000 -0.38693 + 19 2 Si 1S 0.00491 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00886 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.12067 0.00000 0.00000 0.00000 0.00000 + 22 4S -0.18952 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.01823 0.00000 0.00000 0.02001 + 24 5PY 0.00000 0.00000 -0.01823 0.02001 0.00000 + 25 5PZ -0.03128 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 -0.05729 0.00000 0.00000 -0.14260 + 27 6PY 0.00000 0.00000 0.05729 -0.14260 0.00000 + 28 6PZ 0.10738 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 -0.10700 0.00000 0.00000 0.01945 + 30 7PY 0.00000 0.00000 0.10700 0.01945 0.00000 + 31 7PZ 0.18858 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 -0.27428 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.17004 0.00000 0.00000 -0.34584 + 34 8D-1 0.00000 0.00000 -0.17004 -0.34584 0.00000 + 35 8D+2 0.00000 0.00000 -0.45396 -0.38693 0.00000 + 36 8D-2 0.00000 0.45396 0.00000 0.00000 -0.38693 + 37 3 H 1S -0.02405 0.00000 0.11941 -0.05177 0.00000 + 38 2S 0.05306 0.00000 -0.10713 -0.06290 0.00000 + 39 3PX 0.00000 0.61366 0.00000 0.00000 0.48546 + 40 3PY -0.11696 0.00000 0.08320 0.00212 0.00000 + 41 3PZ 0.43924 0.00000 -0.24907 0.46909 0.00000 + 42 4 H 1S -0.02405 0.10341 -0.05970 0.02588 0.04483 + 43 2S 0.05306 -0.09278 0.05357 0.03145 0.05447 + 44 3PX 0.10129 0.09101 0.30175 -0.20929 0.12296 + 45 3PY 0.05848 -0.30175 -0.43944 0.36462 -0.20929 + 46 3PZ 0.43924 -0.21570 0.12453 -0.23454 -0.40624 + 47 5 H 1S -0.02405 -0.10341 -0.05970 0.02588 -0.04483 + 48 2S 0.05306 0.09278 0.05357 0.03145 -0.05447 + 49 3PX -0.10129 0.09101 -0.30175 0.20929 0.12296 + 50 3PY 0.05848 0.30175 -0.43944 0.36462 0.20929 + 51 3PZ 0.43924 0.21570 0.12453 -0.23454 0.40624 + 52 6 H 1S -0.02405 0.00000 -0.11941 -0.05177 0.00000 + 53 2S 0.05306 0.00000 0.10713 -0.06290 0.00000 + 54 3PX 0.00000 0.61366 0.00000 0.00000 -0.48546 + 55 3PY 0.11696 0.00000 0.08320 -0.00212 0.00000 + 56 3PZ -0.43924 0.00000 -0.24907 -0.46909 0.00000 + 57 7 H 1S -0.02405 0.10341 0.05970 0.02588 -0.04483 + 58 2S 0.05306 -0.09278 -0.05357 0.03145 -0.05447 + 59 3PX 0.10129 0.09101 -0.30175 -0.20929 -0.12296 + 60 3PY -0.05848 0.30175 -0.43944 -0.36462 -0.20929 + 61 3PZ -0.43924 0.21570 0.12453 0.23454 -0.40624 + 62 8 H 1S -0.02405 -0.10341 0.05970 0.02588 0.04483 + 63 2S 0.05306 0.09278 -0.05357 0.03145 0.05447 + 64 3PX -0.10129 0.09101 0.30175 0.20929 -0.12296 + 65 3PY -0.05848 -0.30175 -0.43944 -0.36462 0.20929 + 66 3PZ -0.43924 -0.21570 0.12453 0.23454 0.40624 + 61 62 63 64 65 + (A1G)--V (A2U)--V (EG)--V (EG)--V (EU)--V + Eigenvalues -- 2.12084 2.16294 2.21788 2.21788 2.32391 + 1 1 Si 1S 0.03008 0.03076 0.00000 0.00000 0.00000 + 2 2S -0.04675 0.01328 0.00000 0.00000 0.00000 + 3 3S 0.54857 0.67615 0.00000 0.00000 0.00000 + 4 4S 0.65887 -0.08851 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.12799 -0.13808 + 6 5PY 0.00000 0.00000 -0.12799 0.00000 0.00000 + 7 5PZ -0.04770 -0.08941 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.78866 0.84789 + 9 6PY 0.00000 0.00000 0.78866 0.00000 0.00000 + 10 6PZ 0.30112 0.51919 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.41124 0.39818 + 12 7PY 0.00000 0.00000 0.41124 0.00000 0.00000 + 13 7PZ 0.17040 0.50882 0.00000 0.00000 0.00000 + 14 8D 0 -0.20694 -0.44502 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.49330 0.46305 + 16 8D-1 0.00000 0.00000 0.49330 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.46663 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.46663 -0.68159 + 19 2 Si 1S 0.03008 -0.03076 0.00000 0.00000 0.00000 + 20 2S -0.04675 -0.01328 0.00000 0.00000 0.00000 + 21 3S 0.54857 -0.67615 0.00000 0.00000 0.00000 + 22 4S 0.65887 0.08851 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.12799 -0.13808 + 24 5PY 0.00000 0.00000 0.12799 0.00000 0.00000 + 25 5PZ 0.04770 -0.08941 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 -0.78866 0.84789 + 27 6PY 0.00000 0.00000 -0.78866 0.00000 0.00000 + 28 6PZ -0.30112 0.51919 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 -0.41124 0.39818 + 30 7PY 0.00000 0.00000 -0.41124 0.00000 0.00000 + 31 7PZ -0.17040 0.50882 0.00000 0.00000 0.00000 + 32 8D 0 -0.20694 0.44502 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.49330 -0.46305 + 34 8D-1 0.00000 0.00000 0.49330 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 -0.46663 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 -0.46663 0.68159 + 37 3 H 1S -0.11515 -0.13829 -0.41950 0.00000 0.00000 + 38 2S -0.38243 -0.33379 -0.58176 0.00000 0.00000 + 39 3PX 0.00000 0.00000 0.00000 -0.14629 -0.01126 + 40 3PY 0.50824 0.52397 0.78188 0.00000 0.00000 + 41 3PZ 0.14933 0.12776 0.22862 0.00000 0.00000 + 42 4 H 1S -0.11515 -0.13829 0.20975 0.36330 0.44749 + 43 2S -0.38243 -0.33379 0.29088 0.50382 0.53432 + 44 3PX -0.44015 -0.45377 0.40191 0.54984 0.58395 + 45 3PY -0.25412 -0.26198 0.08575 0.40191 0.34364 + 46 3PZ 0.14933 0.12776 -0.11431 -0.19799 -0.29285 + 47 5 H 1S -0.11515 -0.13829 0.20975 -0.36330 -0.44749 + 48 2S -0.38243 -0.33379 0.29088 -0.50382 -0.53432 + 49 3PX 0.44015 0.45377 -0.40191 0.54984 0.58395 + 50 3PY -0.25412 -0.26198 0.08575 -0.40191 -0.34364 + 51 3PZ 0.14933 0.12776 -0.11431 0.19799 0.29285 + 52 6 H 1S -0.11515 0.13829 -0.41950 0.00000 0.00000 + 53 2S -0.38243 0.33379 -0.58176 0.00000 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.14629 -0.01126 + 55 3PY -0.50824 0.52397 -0.78188 0.00000 0.00000 + 56 3PZ -0.14933 0.12776 -0.22862 0.00000 0.00000 + 57 7 H 1S -0.11515 0.13829 0.20975 -0.36330 0.44749 + 58 2S -0.38243 0.33379 0.29088 -0.50382 0.53432 + 59 3PX -0.44015 0.45377 0.40191 -0.54984 0.58395 + 60 3PY 0.25412 -0.26198 -0.08575 0.40191 -0.34364 + 61 3PZ -0.14933 0.12776 0.11431 -0.19799 0.29285 + 62 8 H 1S -0.11515 0.13829 0.20975 0.36330 -0.44749 + 63 2S -0.38243 0.33379 0.29088 0.50382 -0.53432 + 64 3PX 0.44015 -0.45377 -0.40191 -0.54984 0.58395 + 65 3PY 0.25412 -0.26198 -0.08575 -0.40191 0.34364 + 66 3PZ -0.14933 0.12776 0.11431 0.19799 -0.29285 + 66 + (EU)--V + Eigenvalues -- 2.32391 + 1 1 Si 1S 0.00000 + 2 2S 0.00000 + 3 3S 0.00000 + 4 4S 0.00000 + 5 5PX 0.00000 + 6 5PY -0.13808 + 7 5PZ 0.00000 + 8 6PX 0.00000 + 9 6PY 0.84789 + 10 6PZ 0.00000 + 11 7PX 0.00000 + 12 7PY 0.39818 + 13 7PZ 0.00000 + 14 8D 0 0.00000 + 15 8D+1 0.00000 + 16 8D-1 0.46305 + 17 8D+2 -0.68159 + 18 8D-2 0.00000 + 19 2 Si 1S 0.00000 + 20 2S 0.00000 + 21 3S 0.00000 + 22 4S 0.00000 + 23 5PX 0.00000 + 24 5PY -0.13808 + 25 5PZ 0.00000 + 26 6PX 0.00000 + 27 6PY 0.84789 + 28 6PZ 0.00000 + 29 7PX 0.00000 + 30 7PY 0.39818 + 31 7PZ 0.00000 + 32 8D 0 0.00000 + 33 8D+1 0.00000 + 34 8D-1 -0.46305 + 35 8D+2 0.68159 + 36 8D-2 0.00000 + 37 3 H 1S -0.51672 + 38 2S -0.61697 + 39 3PX 0.00000 + 40 3PY 0.78235 + 41 3PZ 0.33816 + 42 4 H 1S 0.25836 + 43 2S 0.30849 + 44 3PX 0.34364 + 45 3PY 0.18714 + 46 3PZ -0.16908 + 47 5 H 1S 0.25836 + 48 2S 0.30849 + 49 3PX -0.34364 + 50 3PY 0.18714 + 51 3PZ -0.16908 + 52 6 H 1S 0.51672 + 53 2S 0.61697 + 54 3PX 0.00000 + 55 3PY 0.78235 + 56 3PZ 0.33816 + 57 7 H 1S -0.25836 + 58 2S -0.30849 + 59 3PX -0.34364 + 60 3PY 0.18714 + 61 3PZ -0.16908 + 62 8 H 1S -0.25836 + 63 2S -0.30849 + 64 3PX 0.34364 + 65 3PY 0.18714 + 66 3PZ -0.16908 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07486 + 2 2S -0.28926 1.11924 + 3 3S 0.01434 -0.05669 0.17129 + 4 4S 0.02139 -0.08917 0.10883 0.07615 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01421 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00024 -0.00104 0.00264 0.00906 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03450 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00108 0.00480 -0.01019 -0.02798 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03005 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00151 0.00661 -0.00942 -0.01827 0.00000 + 14 8D 0 0.00045 -0.00207 0.00316 0.00691 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01219 + 19 2 Si 1S 0.00043 -0.00164 0.00338 0.00011 0.00000 + 20 2S -0.00164 0.00601 -0.01394 0.00041 0.00000 + 21 3S 0.00338 -0.01394 0.02181 0.01350 0.00000 + 22 4S 0.00011 0.00041 0.01350 0.01181 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00111 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00345 0.01439 -0.02584 -0.02860 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00220 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00761 -0.03124 0.05740 0.05873 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00239 -0.00952 0.02442 0.02776 0.00000 + 32 8D 0 0.00247 -0.01011 0.01791 0.01652 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00247 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00037 + 37 3 H 1S 0.00972 -0.03952 0.06970 0.03677 0.00000 + 38 2S 0.00143 -0.00536 0.01843 0.00543 0.00000 + 39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00076 + 40 3PY -0.00090 0.00384 -0.00662 -0.00374 0.00000 + 41 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00000 + 42 4 H 1S 0.00972 -0.03952 0.06970 0.03677 0.04894 + 43 2S 0.00143 -0.00536 0.01843 0.00543 0.02911 + 44 3PX 0.00078 -0.00332 0.00573 0.00324 0.00127 + 45 3PY 0.00045 -0.00192 0.00331 0.00187 0.00118 + 46 3PZ -0.00039 0.00164 -0.00293 -0.00204 -0.00092 + 47 5 H 1S 0.00972 -0.03952 0.06970 0.03677 -0.04894 + 48 2S 0.00143 -0.00536 0.01843 0.00543 -0.02911 + 49 3PX -0.00078 0.00332 -0.00573 -0.00324 0.00127 + 50 3PY 0.00045 -0.00192 0.00331 0.00187 -0.00118 + 51 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00092 + 52 6 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00000 + 53 2S -0.00134 0.00550 -0.01056 -0.01320 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 55 3PY -0.00003 0.00013 -0.00029 -0.00077 0.00000 + 56 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00000 + 57 7 H 1S -0.00130 0.00536 -0.01091 -0.01587 -0.00022 + 58 2S -0.00134 0.00550 -0.01056 -0.01320 -0.00194 + 59 3PX -0.00003 0.00011 -0.00025 -0.00067 0.00002 + 60 3PY 0.00002 -0.00007 0.00014 0.00039 -0.00005 + 61 3PZ 0.00013 -0.00053 0.00085 0.00069 -0.00023 + 62 8 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00022 + 63 2S -0.00134 0.00550 -0.01056 -0.01320 0.00194 + 64 3PX 0.00003 -0.00011 0.00025 0.00067 0.00002 + 65 3PY 0.00002 -0.00007 0.00014 0.00039 0.00005 + 66 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00023 + 6 7 8 9 10 + 6 5PY 1.01421 + 7 5PZ 0.00000 1.01479 + 8 6PX 0.00000 0.00000 0.11234 + 9 6PY -0.03450 0.00000 0.00000 0.11234 + 10 6PZ 0.00000 -0.03819 0.00000 0.00000 0.12814 + 11 7PX 0.00000 0.00000 0.05434 0.00000 0.00000 + 12 7PY -0.03005 0.00000 0.00000 0.05434 0.00000 + 13 7PZ 0.00000 -0.03387 0.00000 0.00000 0.06923 + 14 8D 0 0.00000 0.01303 0.00000 0.00000 -0.03080 + 15 8D+1 0.00000 0.00000 0.01588 0.00000 0.00000 + 16 8D-1 -0.00773 0.00000 0.00000 0.01588 0.00000 + 17 8D+2 0.01219 0.00000 0.00000 -0.02523 0.00000 + 18 8D-2 0.00000 0.00000 -0.02523 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00345 0.00000 0.00000 -0.00761 + 20 2S 0.00000 -0.01439 0.00000 0.00000 0.03124 + 21 3S 0.00000 0.02584 0.00000 0.00000 -0.05740 + 22 4S 0.00000 0.02860 0.00000 0.00000 -0.05873 + 23 5PX 0.00000 0.00000 -0.00220 0.00000 0.00000 + 24 5PY 0.00111 0.00000 0.00000 -0.00220 0.00000 + 25 5PZ 0.00000 -0.02192 0.00000 0.00000 0.05049 + 26 6PX 0.00000 0.00000 0.00397 0.00000 0.00000 + 27 6PY -0.00220 0.00000 0.00000 0.00397 0.00000 + 28 6PZ 0.00000 0.05049 0.00000 0.00000 -0.11269 + 29 7PX 0.00000 0.00000 0.00080 0.00000 0.00000 + 30 7PY 0.00021 0.00000 0.00000 0.00080 0.00000 + 31 7PZ 0.00000 0.02927 0.00000 0.00000 -0.06455 + 32 8D 0 0.00000 0.01222 0.00000 0.00000 -0.02606 + 33 8D+1 0.00000 0.00000 0.00501 0.00000 0.00000 + 34 8D-1 -0.00247 0.00000 0.00000 0.00501 0.00000 + 35 8D+2 0.00037 0.00000 0.00000 -0.00078 0.00000 + 36 8D-2 0.00000 0.00000 -0.00078 0.00000 0.00000 + 37 3 H 1S -0.05651 -0.02079 0.00000 0.12056 0.04454 + 38 2S -0.03361 -0.01535 0.00000 0.07365 0.03474 + 39 3PX 0.00000 0.00000 0.00161 0.00000 0.00000 + 40 3PY 0.00195 0.00106 0.00000 -0.00595 -0.00274 + 41 3PZ 0.00106 -0.00055 0.00000 -0.00291 0.00109 + 42 4 H 1S 0.02825 -0.02079 -0.10441 -0.06028 0.04454 + 43 2S 0.01681 -0.01535 -0.06378 -0.03682 0.03474 + 44 3PX 0.00118 -0.00092 -0.00406 -0.00327 0.00237 + 45 3PY -0.00008 -0.00053 -0.00327 -0.00028 0.00137 + 46 3PZ -0.00053 -0.00055 0.00252 0.00146 0.00109 + 47 5 H 1S 0.02825 -0.02079 0.10441 -0.06028 0.04454 + 48 2S 0.01681 -0.01535 0.06378 -0.03682 0.03474 + 49 3PX -0.00118 0.00092 -0.00406 0.00327 -0.00237 + 50 3PY -0.00008 -0.00053 0.00327 -0.00028 0.00137 + 51 3PZ -0.00053 -0.00055 -0.00252 0.00146 0.00109 + 52 6 H 1S -0.00025 -0.00789 0.00000 0.00122 0.01883 + 53 2S -0.00223 -0.01179 0.00000 0.00519 0.02554 + 54 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 55 3PY 0.00005 -0.00018 0.00000 -0.00004 0.00053 + 56 3PZ -0.00027 0.00075 0.00000 0.00038 -0.00176 + 57 7 H 1S 0.00013 -0.00789 0.00106 -0.00061 0.01883 + 58 2S 0.00112 -0.01179 0.00449 -0.00259 0.02554 + 59 3PX -0.00005 -0.00015 -0.00001 0.00006 0.00046 + 60 3PY -0.00004 0.00009 0.00006 0.00006 -0.00027 + 61 3PZ 0.00013 0.00075 0.00033 -0.00019 -0.00176 + 62 8 H 1S 0.00013 -0.00789 -0.00106 -0.00061 0.01883 + 63 2S 0.00112 -0.01179 -0.00449 -0.00259 0.02554 + 64 3PX 0.00005 0.00015 -0.00001 -0.00006 -0.00046 + 65 3PY -0.00004 0.00009 -0.00006 0.00006 -0.00027 + 66 3PZ 0.00013 0.00075 -0.00033 -0.00019 -0.00176 + 11 12 13 14 15 + 11 7PX 0.02647 + 12 7PY 0.00000 0.02647 + 13 7PZ 0.00000 0.00000 0.03805 + 14 8D 0 0.00000 0.00000 -0.01650 0.00753 + 15 8D+1 0.00778 0.00000 0.00000 0.00000 0.00253 + 16 8D-1 0.00000 0.00778 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01228 0.00000 0.00000 0.00000 + 18 8D-2 -0.01228 0.00000 0.00000 0.00000 -0.00366 + 19 2 Si 1S 0.00000 0.00000 -0.00239 0.00247 0.00000 + 20 2S 0.00000 0.00000 0.00952 -0.01011 0.00000 + 21 3S 0.00000 0.00000 -0.02442 0.01791 0.00000 + 22 4S 0.00000 0.00000 -0.02776 0.01652 0.00000 + 23 5PX 0.00021 0.00000 0.00000 0.00000 0.00247 + 24 5PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.02927 -0.01222 0.00000 + 26 6PX 0.00080 0.00000 0.00000 0.00000 -0.00501 + 27 6PY 0.00000 0.00080 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.06455 0.02606 0.00000 + 29 7PX -0.00018 0.00000 0.00000 0.00000 -0.00260 + 30 7PY 0.00000 -0.00018 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.03654 0.01503 0.00000 + 32 8D 0 0.00000 0.00000 -0.01503 0.00606 0.00000 + 33 8D+1 0.00260 0.00000 0.00000 0.00000 0.00151 + 34 8D-1 0.00000 0.00260 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 -0.00064 0.00000 0.00000 0.00000 + 36 8D-2 -0.00064 0.00000 0.00000 0.00000 -0.00137 + 37 3 H 1S 0.00000 0.05863 0.02251 -0.01037 0.00000 + 38 2S 0.00000 0.03585 0.01850 -0.00820 0.00000 + 39 3PX 0.00078 0.00000 0.00000 0.00000 0.00023 + 40 3PY 0.00000 -0.00288 -0.00133 0.00062 0.00000 + 41 3PZ 0.00000 -0.00142 0.00066 -0.00028 0.00000 + 42 4 H 1S -0.05078 -0.02932 0.02251 -0.01037 -0.01504 + 43 2S -0.03105 -0.01792 0.01850 -0.00820 -0.00938 + 44 3PX -0.00196 -0.00159 0.00116 -0.00054 -0.00058 + 45 3PY -0.00159 -0.00013 0.00067 -0.00031 -0.00047 + 46 3PZ 0.00123 0.00071 0.00066 -0.00028 0.00038 + 47 5 H 1S 0.05078 -0.02932 0.02251 -0.01037 0.01504 + 48 2S 0.03105 -0.01792 0.01850 -0.00820 0.00938 + 49 3PX -0.00196 0.00159 -0.00116 0.00054 -0.00058 + 50 3PY 0.00159 -0.00013 0.00067 -0.00031 0.00047 + 51 3PZ -0.00123 0.00071 0.00066 -0.00028 -0.00038 + 52 6 H 1S 0.00000 0.00182 0.01445 -0.00234 0.00000 + 53 2S 0.00000 0.00327 0.01559 -0.00533 0.00000 + 54 3PX 0.00003 0.00000 0.00000 0.00000 -0.00007 + 55 3PY 0.00000 0.00004 0.00065 0.00007 0.00000 + 56 3PZ 0.00000 0.00022 -0.00086 0.00048 0.00000 + 57 7 H 1S 0.00158 -0.00091 0.01445 -0.00234 0.00536 + 58 2S 0.00283 -0.00164 0.01559 -0.00533 0.00382 + 59 3PX 0.00004 -0.00001 0.00056 0.00006 0.00020 + 60 3PY -0.00001 0.00003 -0.00032 -0.00003 -0.00015 + 61 3PZ 0.00019 -0.00011 -0.00086 0.00048 0.00017 + 62 8 H 1S -0.00158 -0.00091 0.01445 -0.00234 -0.00536 + 63 2S -0.00283 -0.00164 0.01559 -0.00533 -0.00382 + 64 3PX 0.00004 0.00001 -0.00056 -0.00006 0.00020 + 65 3PY 0.00001 0.00003 -0.00032 -0.00003 0.00015 + 66 3PZ -0.00019 -0.00011 -0.00086 0.00048 -0.00017 + 16 17 18 19 20 + 16 8D-1 0.00253 + 17 8D+2 -0.00366 0.00571 + 18 8D-2 0.00000 0.00000 0.00571 + 19 2 Si 1S 0.00000 0.00000 0.00000 1.07486 + 20 2S 0.00000 0.00000 0.00000 -0.28926 1.11924 + 21 3S 0.00000 0.00000 0.00000 0.01434 -0.05669 + 22 4S 0.00000 0.00000 0.00000 0.02139 -0.08917 + 23 5PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 24 5PY 0.00247 -0.00037 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00024 0.00104 + 26 6PX 0.00000 0.00000 0.00078 0.00000 0.00000 + 27 6PY -0.00501 0.00078 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00108 -0.00480 + 29 7PX 0.00000 0.00000 0.00064 0.00000 0.00000 + 30 7PY -0.00260 0.00064 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00151 -0.00661 + 32 8D 0 0.00000 0.00000 0.00000 0.00045 -0.00207 + 33 8D+1 0.00000 0.00000 -0.00137 0.00000 0.00000 + 34 8D-1 0.00151 -0.00137 0.00000 0.00000 0.00000 + 35 8D+2 -0.00137 0.00056 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00056 0.00000 0.00000 + 37 3 H 1S 0.01737 -0.02725 0.00000 -0.00130 0.00536 + 38 2S 0.01083 -0.01671 0.00000 -0.00134 0.00550 + 39 3PX 0.00000 0.00000 -0.00036 0.00000 0.00000 + 40 3PY -0.00085 0.00134 0.00000 0.00003 -0.00013 + 41 3PZ -0.00044 0.00066 0.00000 -0.00013 0.00053 + 42 4 H 1S -0.00868 0.01362 0.02360 -0.00130 0.00536 + 43 2S -0.00541 0.00835 0.01447 -0.00134 0.00550 + 44 3PX -0.00047 0.00074 0.00091 -0.00003 0.00011 + 45 3PY -0.00004 0.00006 0.00074 -0.00002 0.00007 + 46 3PZ 0.00022 -0.00033 -0.00057 -0.00013 0.00053 + 47 5 H 1S -0.00868 0.01362 -0.02360 -0.00130 0.00536 + 48 2S -0.00541 0.00835 -0.01447 -0.00134 0.00550 + 49 3PX 0.00047 -0.00074 0.00091 0.00003 -0.00011 + 50 3PY -0.00004 0.00006 -0.00074 -0.00002 0.00007 + 51 3PZ 0.00022 -0.00033 0.00057 -0.00013 0.00053 + 52 6 H 1S 0.00619 -0.00209 0.00000 0.00972 -0.03952 + 53 2S 0.00441 -0.00228 0.00000 0.00143 -0.00536 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00029 -0.00008 0.00000 0.00090 -0.00384 + 56 3PZ 0.00020 -0.00013 0.00000 0.00039 -0.00164 + 57 7 H 1S -0.00309 0.00104 -0.00181 0.00972 -0.03952 + 58 2S -0.00221 0.00114 -0.00197 0.00143 -0.00536 + 59 3PX -0.00015 0.00004 -0.00006 0.00078 -0.00332 + 60 3PY 0.00002 -0.00002 0.00004 -0.00045 0.00192 + 61 3PZ -0.00010 0.00007 -0.00011 0.00039 -0.00164 + 62 8 H 1S -0.00309 0.00104 0.00181 0.00972 -0.03952 + 63 2S -0.00221 0.00114 0.00197 0.00143 -0.00536 + 64 3PX 0.00015 -0.00004 -0.00006 -0.00078 0.00332 + 65 3PY 0.00002 -0.00002 -0.00004 -0.00045 0.00192 + 66 3PZ -0.00010 0.00007 0.00011 0.00039 -0.00164 + 21 22 23 24 25 + 21 3S 0.17129 + 22 4S 0.10883 0.07615 + 23 5PX 0.00000 0.00000 1.01421 + 24 5PY 0.00000 0.00000 0.00000 1.01421 + 25 5PZ -0.00264 -0.00906 0.00000 0.00000 1.01479 + 26 6PX 0.00000 0.00000 -0.03450 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.03450 0.00000 + 28 6PZ 0.01019 0.02798 0.00000 0.00000 -0.03819 + 29 7PX 0.00000 0.00000 -0.03005 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.03005 0.00000 + 31 7PZ 0.00942 0.01827 0.00000 0.00000 -0.03387 + 32 8D 0 0.00316 0.00691 0.00000 0.00000 -0.01303 + 33 8D+1 0.00000 0.00000 0.00773 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00773 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 -0.01219 0.00000 + 36 8D-2 0.00000 0.00000 -0.01219 0.00000 0.00000 + 37 3 H 1S -0.01091 -0.01587 0.00000 0.00025 0.00789 + 38 2S -0.01056 -0.01320 0.00000 0.00223 0.01179 + 39 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 40 3PY 0.00029 0.00077 0.00000 0.00005 -0.00018 + 41 3PZ -0.00085 -0.00069 0.00000 -0.00027 0.00075 + 42 4 H 1S -0.01091 -0.01587 -0.00022 -0.00013 0.00789 + 43 2S -0.01056 -0.01320 -0.00194 -0.00112 0.01179 + 44 3PX -0.00025 -0.00067 0.00002 0.00005 0.00015 + 45 3PY -0.00014 -0.00039 0.00005 -0.00004 0.00009 + 46 3PZ -0.00085 -0.00069 0.00023 0.00013 0.00075 + 47 5 H 1S -0.01091 -0.01587 0.00022 -0.00013 0.00789 + 48 2S -0.01056 -0.01320 0.00194 -0.00112 0.01179 + 49 3PX 0.00025 0.00067 0.00002 -0.00005 -0.00015 + 50 3PY -0.00014 -0.00039 -0.00005 -0.00004 0.00009 + 51 3PZ -0.00085 -0.00069 -0.00023 0.00013 0.00075 + 52 6 H 1S 0.06970 0.03677 0.00000 0.05651 0.02079 + 53 2S 0.01843 0.00543 0.00000 0.03361 0.01535 + 54 3PX 0.00000 0.00000 -0.00076 0.00000 0.00000 + 55 3PY 0.00662 0.00374 0.00000 0.00195 0.00106 + 56 3PZ 0.00293 0.00204 0.00000 0.00106 -0.00055 + 57 7 H 1S 0.06970 0.03677 0.04894 -0.02825 0.02079 + 58 2S 0.01843 0.00543 0.02911 -0.01681 0.01535 + 59 3PX 0.00573 0.00324 0.00127 -0.00118 0.00092 + 60 3PY -0.00331 -0.00187 -0.00118 -0.00008 -0.00053 + 61 3PZ 0.00293 0.00204 0.00092 -0.00053 -0.00055 + 62 8 H 1S 0.06970 0.03677 -0.04894 -0.02825 0.02079 + 63 2S 0.01843 0.00543 -0.02911 -0.01681 0.01535 + 64 3PX -0.00573 -0.00324 0.00127 0.00118 -0.00092 + 65 3PY -0.00331 -0.00187 0.00118 -0.00008 -0.00053 + 66 3PZ 0.00293 0.00204 -0.00092 -0.00053 -0.00055 + 26 27 28 29 30 + 26 6PX 0.11234 + 27 6PY 0.00000 0.11234 + 28 6PZ 0.00000 0.00000 0.12814 + 29 7PX 0.05434 0.00000 0.00000 0.02647 + 30 7PY 0.00000 0.05434 0.00000 0.00000 0.02647 + 31 7PZ 0.00000 0.00000 0.06923 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03080 0.00000 0.00000 + 33 8D+1 -0.01588 0.00000 0.00000 -0.00778 0.00000 + 34 8D-1 0.00000 -0.01588 0.00000 0.00000 -0.00778 + 35 8D+2 0.00000 0.02523 0.00000 0.00000 0.01228 + 36 8D-2 0.02523 0.00000 0.00000 0.01228 0.00000 + 37 3 H 1S 0.00000 -0.00122 -0.01883 0.00000 -0.00182 + 38 2S 0.00000 -0.00519 -0.02554 0.00000 -0.00327 + 39 3PX 0.00009 0.00000 0.00000 0.00003 0.00000 + 40 3PY 0.00000 -0.00004 0.00053 0.00000 0.00004 + 41 3PZ 0.00000 0.00038 -0.00176 0.00000 0.00022 + 42 4 H 1S 0.00106 0.00061 -0.01883 0.00158 0.00091 + 43 2S 0.00449 0.00259 -0.02554 0.00283 0.00164 + 44 3PX -0.00001 -0.00006 -0.00046 0.00004 0.00001 + 45 3PY -0.00006 0.00006 -0.00027 0.00001 0.00003 + 46 3PZ -0.00033 -0.00019 -0.00176 -0.00019 -0.00011 + 47 5 H 1S -0.00106 0.00061 -0.01883 -0.00158 0.00091 + 48 2S -0.00449 0.00259 -0.02554 -0.00283 0.00164 + 49 3PX -0.00001 0.00006 0.00046 0.00004 -0.00001 + 50 3PY 0.00006 0.00006 -0.00027 -0.00001 0.00003 + 51 3PZ 0.00033 -0.00019 -0.00176 0.00019 -0.00011 + 52 6 H 1S 0.00000 -0.12056 -0.04454 0.00000 -0.05863 + 53 2S 0.00000 -0.07365 -0.03474 0.00000 -0.03585 + 54 3PX 0.00161 0.00000 0.00000 0.00078 0.00000 + 55 3PY 0.00000 -0.00595 -0.00274 0.00000 -0.00288 + 56 3PZ 0.00000 -0.00291 0.00109 0.00000 -0.00142 + 57 7 H 1S -0.10441 0.06028 -0.04454 -0.05078 0.02932 + 58 2S -0.06378 0.03682 -0.03474 -0.03105 0.01792 + 59 3PX -0.00406 0.00327 -0.00237 -0.00196 0.00159 + 60 3PY 0.00327 -0.00028 0.00137 0.00159 -0.00013 + 61 3PZ -0.00252 0.00146 0.00109 -0.00123 0.00071 + 62 8 H 1S 0.10441 0.06028 -0.04454 0.05078 0.02932 + 63 2S 0.06378 0.03682 -0.03474 0.03105 0.01792 + 64 3PX -0.00406 -0.00327 0.00237 -0.00196 -0.00159 + 65 3PY -0.00327 -0.00028 0.00137 -0.00159 -0.00013 + 66 3PZ 0.00252 0.00146 0.00109 0.00123 0.00071 + 31 32 33 34 35 + 31 7PZ 0.03805 + 32 8D 0 0.01650 0.00753 + 33 8D+1 0.00000 0.00000 0.00253 + 34 8D-1 0.00000 0.00000 0.00000 0.00253 + 35 8D+2 0.00000 0.00000 0.00000 -0.00366 0.00571 + 36 8D-2 0.00000 0.00000 -0.00366 0.00000 0.00000 + 37 3 H 1S -0.01445 -0.00234 0.00000 0.00619 -0.00209 + 38 2S -0.01559 -0.00533 0.00000 0.00441 -0.00228 + 39 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 40 3PY 0.00065 -0.00007 0.00000 -0.00029 0.00008 + 41 3PZ -0.00086 -0.00048 0.00000 -0.00020 0.00013 + 42 4 H 1S -0.01445 -0.00234 -0.00536 -0.00309 0.00104 + 43 2S -0.01559 -0.00533 -0.00382 -0.00221 0.00114 + 44 3PX -0.00056 0.00006 -0.00020 -0.00015 0.00004 + 45 3PY -0.00032 0.00003 -0.00015 -0.00002 0.00002 + 46 3PZ -0.00086 -0.00048 0.00017 0.00010 -0.00007 + 47 5 H 1S -0.01445 -0.00234 0.00536 -0.00309 0.00104 + 48 2S -0.01559 -0.00533 0.00382 -0.00221 0.00114 + 49 3PX 0.00056 -0.00006 -0.00020 0.00015 -0.00004 + 50 3PY -0.00032 0.00003 0.00015 -0.00002 0.00002 + 51 3PZ -0.00086 -0.00048 -0.00017 0.00010 -0.00007 + 52 6 H 1S -0.02251 -0.01037 0.00000 0.01737 -0.02725 + 53 2S -0.01850 -0.00820 0.00000 0.01083 -0.01671 + 54 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 55 3PY -0.00133 -0.00062 0.00000 0.00085 -0.00134 + 56 3PZ 0.00066 0.00028 0.00000 0.00044 -0.00066 + 57 7 H 1S -0.02251 -0.01037 0.01504 -0.00868 0.01362 + 58 2S -0.01850 -0.00820 0.00938 -0.00541 0.00835 + 59 3PX -0.00116 -0.00054 0.00058 -0.00047 0.00074 + 60 3PY 0.00067 0.00031 -0.00047 0.00004 -0.00006 + 61 3PZ 0.00066 0.00028 0.00038 -0.00022 0.00033 + 62 8 H 1S -0.02251 -0.01037 -0.01504 -0.00868 0.01362 + 63 2S -0.01850 -0.00820 -0.00938 -0.00541 0.00835 + 64 3PX 0.00116 0.00054 0.00058 0.00047 -0.00074 + 65 3PY 0.00067 0.00031 0.00047 0.00004 -0.00006 + 66 3PZ 0.00066 0.00028 -0.00038 -0.00022 0.00033 + 36 37 38 39 40 + 36 8D-2 0.00571 + 37 3 H 1S 0.00000 0.17732 + 38 2S 0.00000 0.10088 0.06108 + 39 3PX 0.00000 0.00000 0.00000 0.00002 + 40 3PY 0.00000 -0.01031 -0.00551 0.00000 0.00065 + 41 3PZ 0.00000 -0.00400 -0.00200 0.00000 0.00025 + 42 4 H 1S 0.00181 -0.01774 -0.01857 -0.00150 -0.00072 + 43 2S 0.00197 -0.01857 -0.01233 -0.00092 0.00036 + 44 3PX 0.00006 -0.00012 -0.00077 -0.00006 -0.00012 + 45 3PY 0.00004 0.00166 0.00061 -0.00005 -0.00015 + 46 3PZ -0.00011 0.00073 0.00092 0.00004 0.00001 + 47 5 H 1S -0.00181 -0.01774 -0.01857 0.00150 -0.00072 + 48 2S -0.00197 -0.01857 -0.01233 0.00092 0.00036 + 49 3PX 0.00006 0.00012 0.00077 -0.00006 0.00012 + 50 3PY -0.00004 0.00166 0.00061 0.00005 -0.00015 + 51 3PZ 0.00011 0.00073 0.00092 -0.00004 0.00001 + 52 6 H 1S 0.00000 0.01062 0.01477 0.00000 -0.00040 + 53 2S 0.00000 0.01477 0.01506 0.00000 -0.00064 + 54 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00040 0.00064 0.00000 -0.00002 + 56 3PZ 0.00000 0.00027 0.00011 0.00000 -0.00002 + 57 7 H 1S -0.02360 -0.00024 0.00095 -0.00002 -0.00003 + 58 2S -0.01447 0.00095 0.00223 0.00005 -0.00006 + 59 3PX -0.00091 0.00004 0.00003 0.00000 -0.00001 + 60 3PY 0.00074 0.00000 -0.00007 0.00000 0.00000 + 61 3PZ -0.00057 -0.00056 -0.00058 0.00000 0.00002 + 62 8 H 1S 0.02360 -0.00024 0.00095 0.00002 -0.00003 + 63 2S 0.01447 0.00095 0.00223 -0.00005 -0.00006 + 64 3PX -0.00091 -0.00004 -0.00003 0.00000 0.00001 + 65 3PY -0.00074 0.00000 -0.00007 0.00000 0.00000 + 66 3PZ 0.00057 -0.00056 -0.00058 0.00000 0.00002 + 41 42 43 44 45 + 41 3PZ 0.00013 + 42 4 H 1S 0.00073 0.17732 + 43 2S 0.00092 0.10088 0.06108 + 44 3PX 0.00001 0.00893 0.00477 0.00049 + 45 3PY -0.00004 0.00516 0.00275 0.00027 0.00018 + 46 3PZ 0.00002 -0.00400 -0.00200 -0.00021 -0.00012 + 47 5 H 1S 0.00073 -0.01774 -0.01857 0.00138 -0.00094 + 48 2S 0.00092 -0.01857 -0.01233 0.00015 -0.00097 + 49 3PX -0.00001 -0.00138 -0.00015 -0.00020 -0.00004 + 50 3PY -0.00004 -0.00094 -0.00097 0.00004 -0.00001 + 51 3PZ 0.00002 0.00073 0.00092 -0.00003 0.00002 + 52 6 H 1S -0.00027 -0.00024 0.00095 0.00004 0.00000 + 53 2S -0.00011 0.00095 0.00223 0.00003 0.00007 + 54 3PX 0.00000 -0.00002 0.00005 0.00000 0.00000 + 55 3PY -0.00002 0.00003 0.00006 0.00001 0.00000 + 56 3PZ -0.00005 -0.00056 -0.00058 -0.00002 -0.00001 + 57 7 H 1S 0.00056 -0.00024 0.00095 0.00002 0.00003 + 58 2S 0.00058 0.00095 0.00223 0.00008 -0.00001 + 59 3PX 0.00002 0.00002 0.00008 0.00001 0.00001 + 60 3PY -0.00001 -0.00003 0.00001 -0.00001 0.00000 + 61 3PZ -0.00002 -0.00056 -0.00058 -0.00001 -0.00001 + 62 8 H 1S 0.00056 0.01062 0.01477 0.00035 0.00020 + 63 2S 0.00058 0.01477 0.01506 0.00055 0.00032 + 64 3PX -0.00002 -0.00035 -0.00055 -0.00001 -0.00001 + 65 3PY -0.00001 -0.00020 -0.00032 -0.00001 0.00000 + 66 3PZ -0.00002 0.00027 0.00011 0.00002 0.00001 + 46 47 48 49 50 + 46 3PZ 0.00013 + 47 5 H 1S 0.00073 0.17732 + 48 2S 0.00092 0.10088 0.06108 + 49 3PX 0.00003 -0.00893 -0.00477 0.00049 + 50 3PY 0.00002 0.00516 0.00275 -0.00027 0.00018 + 51 3PZ 0.00002 -0.00400 -0.00200 0.00021 -0.00012 + 52 6 H 1S 0.00056 -0.00024 0.00095 -0.00004 0.00000 + 53 2S 0.00058 0.00095 0.00223 -0.00003 0.00007 + 54 3PX 0.00000 0.00002 -0.00005 0.00000 0.00000 + 55 3PY 0.00002 0.00003 0.00006 -0.00001 0.00000 + 56 3PZ -0.00002 -0.00056 -0.00058 0.00002 -0.00001 + 57 7 H 1S 0.00056 0.01062 0.01477 -0.00035 0.00020 + 58 2S 0.00058 0.01477 0.01506 -0.00055 0.00032 + 59 3PX 0.00001 0.00035 0.00055 -0.00001 0.00001 + 60 3PY -0.00001 -0.00020 -0.00032 0.00001 0.00000 + 61 3PZ -0.00002 0.00027 0.00011 -0.00002 0.00001 + 62 8 H 1S -0.00027 -0.00024 0.00095 -0.00002 0.00003 + 63 2S -0.00011 0.00095 0.00223 -0.00008 -0.00001 + 64 3PX 0.00002 -0.00002 -0.00008 0.00001 -0.00001 + 65 3PY 0.00001 -0.00003 0.00001 0.00001 0.00000 + 66 3PZ -0.00005 -0.00056 -0.00058 0.00001 -0.00001 + 51 52 53 54 55 + 51 3PZ 0.00013 + 52 6 H 1S 0.00056 0.17732 + 53 2S 0.00058 0.10088 0.06108 + 54 3PX 0.00000 0.00000 0.00000 0.00002 + 55 3PY 0.00002 0.01031 0.00551 0.00000 0.00065 + 56 3PZ -0.00002 0.00400 0.00200 0.00000 0.00025 + 57 7 H 1S -0.00027 -0.01774 -0.01857 -0.00150 0.00072 + 58 2S -0.00011 -0.01857 -0.01233 -0.00092 -0.00036 + 59 3PX -0.00002 -0.00012 -0.00077 -0.00006 0.00012 + 60 3PY 0.00001 -0.00166 -0.00061 0.00005 -0.00015 + 61 3PZ -0.00005 -0.00073 -0.00092 -0.00004 0.00001 + 62 8 H 1S 0.00056 -0.01774 -0.01857 0.00150 0.00072 + 63 2S 0.00058 -0.01857 -0.01233 0.00092 -0.00036 + 64 3PX -0.00001 0.00012 0.00077 -0.00006 -0.00012 + 65 3PY -0.00001 -0.00166 -0.00061 -0.00005 -0.00015 + 66 3PZ -0.00002 -0.00073 -0.00092 0.00004 0.00001 + 56 57 58 59 60 + 56 3PZ 0.00013 + 57 7 H 1S -0.00073 0.17732 + 58 2S -0.00092 0.10088 0.06108 + 59 3PX -0.00001 0.00893 0.00477 0.00049 + 60 3PY -0.00004 -0.00516 -0.00275 -0.00027 0.00018 + 61 3PZ 0.00002 0.00400 0.00200 0.00021 -0.00012 + 62 8 H 1S -0.00073 -0.01774 -0.01857 0.00138 0.00094 + 63 2S -0.00092 -0.01857 -0.01233 0.00015 0.00097 + 64 3PX 0.00001 -0.00138 -0.00015 -0.00020 0.00004 + 65 3PY -0.00004 0.00094 0.00097 -0.00004 -0.00001 + 66 3PZ 0.00002 -0.00073 -0.00092 0.00003 0.00002 + 61 62 63 64 65 + 61 3PZ 0.00013 + 62 8 H 1S -0.00073 0.17732 + 63 2S -0.00092 0.10088 0.06108 + 64 3PX -0.00003 -0.00893 -0.00477 0.00049 + 65 3PY 0.00002 -0.00516 -0.00275 0.00027 0.00018 + 66 3PZ 0.00002 0.00400 0.00200 -0.00021 -0.00012 + 66 + 66 3PZ 0.00013 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07486 + 2 2S -0.28926 1.11924 + 3 3S 0.01434 -0.05669 0.17129 + 4 4S 0.02139 -0.08917 0.10883 0.07615 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01421 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00024 -0.00104 0.00264 0.00906 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03450 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00108 0.00480 -0.01019 -0.02798 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03005 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00151 0.00661 -0.00942 -0.01827 0.00000 + 14 8D 0 0.00045 -0.00207 0.00316 0.00691 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01219 + 19 2 Si 1S 0.00043 -0.00164 0.00338 0.00011 0.00000 + 20 2S -0.00164 0.00601 -0.01394 0.00041 0.00000 + 21 3S 0.00338 -0.01394 0.02181 0.01350 0.00000 + 22 4S 0.00011 0.00041 0.01350 0.01181 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00111 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00345 0.01439 -0.02584 -0.02860 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00220 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00761 -0.03124 0.05740 0.05873 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00239 -0.00952 0.02442 0.02776 0.00000 + 32 8D 0 0.00247 -0.01011 0.01791 0.01652 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00247 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00037 + 37 3 H 1S 0.00972 -0.03952 0.06970 0.03677 0.00000 + 38 2S 0.00143 -0.00536 0.01843 0.00543 0.00000 + 39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00076 + 40 3PY -0.00090 0.00384 -0.00662 -0.00374 0.00000 + 41 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00000 + 42 4 H 1S 0.00972 -0.03952 0.06970 0.03677 0.04894 + 43 2S 0.00143 -0.00536 0.01843 0.00543 0.02911 + 44 3PX 0.00078 -0.00332 0.00573 0.00324 0.00127 + 45 3PY 0.00045 -0.00192 0.00331 0.00187 0.00118 + 46 3PZ -0.00039 0.00164 -0.00293 -0.00204 -0.00092 + 47 5 H 1S 0.00972 -0.03952 0.06970 0.03677 -0.04894 + 48 2S 0.00143 -0.00536 0.01843 0.00543 -0.02911 + 49 3PX -0.00078 0.00332 -0.00573 -0.00324 0.00127 + 50 3PY 0.00045 -0.00192 0.00331 0.00187 -0.00118 + 51 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00092 + 52 6 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00000 + 53 2S -0.00134 0.00550 -0.01056 -0.01320 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 55 3PY -0.00003 0.00013 -0.00029 -0.00077 0.00000 + 56 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00000 + 57 7 H 1S -0.00130 0.00536 -0.01091 -0.01587 -0.00022 + 58 2S -0.00134 0.00550 -0.01056 -0.01320 -0.00194 + 59 3PX -0.00003 0.00011 -0.00025 -0.00067 0.00002 + 60 3PY 0.00002 -0.00007 0.00014 0.00039 -0.00005 + 61 3PZ 0.00013 -0.00053 0.00085 0.00069 -0.00023 + 62 8 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00022 + 63 2S -0.00134 0.00550 -0.01056 -0.01320 0.00194 + 64 3PX 0.00003 -0.00011 0.00025 0.00067 0.00002 + 65 3PY 0.00002 -0.00007 0.00014 0.00039 0.00005 + 66 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00023 + 6 7 8 9 10 + 6 5PY 1.01421 + 7 5PZ 0.00000 1.01479 + 8 6PX 0.00000 0.00000 0.11234 + 9 6PY -0.03450 0.00000 0.00000 0.11234 + 10 6PZ 0.00000 -0.03819 0.00000 0.00000 0.12814 + 11 7PX 0.00000 0.00000 0.05434 0.00000 0.00000 + 12 7PY -0.03005 0.00000 0.00000 0.05434 0.00000 + 13 7PZ 0.00000 -0.03387 0.00000 0.00000 0.06923 + 14 8D 0 0.00000 0.01303 0.00000 0.00000 -0.03080 + 15 8D+1 0.00000 0.00000 0.01588 0.00000 0.00000 + 16 8D-1 -0.00773 0.00000 0.00000 0.01588 0.00000 + 17 8D+2 0.01219 0.00000 0.00000 -0.02523 0.00000 + 18 8D-2 0.00000 0.00000 -0.02523 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00345 0.00000 0.00000 -0.00761 + 20 2S 0.00000 -0.01439 0.00000 0.00000 0.03124 + 21 3S 0.00000 0.02584 0.00000 0.00000 -0.05740 + 22 4S 0.00000 0.02860 0.00000 0.00000 -0.05873 + 23 5PX 0.00000 0.00000 -0.00220 0.00000 0.00000 + 24 5PY 0.00111 0.00000 0.00000 -0.00220 0.00000 + 25 5PZ 0.00000 -0.02192 0.00000 0.00000 0.05049 + 26 6PX 0.00000 0.00000 0.00397 0.00000 0.00000 + 27 6PY -0.00220 0.00000 0.00000 0.00397 0.00000 + 28 6PZ 0.00000 0.05049 0.00000 0.00000 -0.11269 + 29 7PX 0.00000 0.00000 0.00080 0.00000 0.00000 + 30 7PY 0.00021 0.00000 0.00000 0.00080 0.00000 + 31 7PZ 0.00000 0.02927 0.00000 0.00000 -0.06455 + 32 8D 0 0.00000 0.01222 0.00000 0.00000 -0.02606 + 33 8D+1 0.00000 0.00000 0.00501 0.00000 0.00000 + 34 8D-1 -0.00247 0.00000 0.00000 0.00501 0.00000 + 35 8D+2 0.00037 0.00000 0.00000 -0.00078 0.00000 + 36 8D-2 0.00000 0.00000 -0.00078 0.00000 0.00000 + 37 3 H 1S -0.05651 -0.02079 0.00000 0.12056 0.04454 + 38 2S -0.03361 -0.01535 0.00000 0.07365 0.03474 + 39 3PX 0.00000 0.00000 0.00161 0.00000 0.00000 + 40 3PY 0.00195 0.00106 0.00000 -0.00595 -0.00274 + 41 3PZ 0.00106 -0.00055 0.00000 -0.00291 0.00109 + 42 4 H 1S 0.02825 -0.02079 -0.10441 -0.06028 0.04454 + 43 2S 0.01681 -0.01535 -0.06378 -0.03682 0.03474 + 44 3PX 0.00118 -0.00092 -0.00406 -0.00327 0.00237 + 45 3PY -0.00008 -0.00053 -0.00327 -0.00028 0.00137 + 46 3PZ -0.00053 -0.00055 0.00252 0.00146 0.00109 + 47 5 H 1S 0.02825 -0.02079 0.10441 -0.06028 0.04454 + 48 2S 0.01681 -0.01535 0.06378 -0.03682 0.03474 + 49 3PX -0.00118 0.00092 -0.00406 0.00327 -0.00237 + 50 3PY -0.00008 -0.00053 0.00327 -0.00028 0.00137 + 51 3PZ -0.00053 -0.00055 -0.00252 0.00146 0.00109 + 52 6 H 1S -0.00025 -0.00789 0.00000 0.00122 0.01883 + 53 2S -0.00223 -0.01179 0.00000 0.00519 0.02554 + 54 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 55 3PY 0.00005 -0.00018 0.00000 -0.00004 0.00053 + 56 3PZ -0.00027 0.00075 0.00000 0.00038 -0.00176 + 57 7 H 1S 0.00013 -0.00789 0.00106 -0.00061 0.01883 + 58 2S 0.00112 -0.01179 0.00449 -0.00259 0.02554 + 59 3PX -0.00005 -0.00015 -0.00001 0.00006 0.00046 + 60 3PY -0.00004 0.00009 0.00006 0.00006 -0.00027 + 61 3PZ 0.00013 0.00075 0.00033 -0.00019 -0.00176 + 62 8 H 1S 0.00013 -0.00789 -0.00106 -0.00061 0.01883 + 63 2S 0.00112 -0.01179 -0.00449 -0.00259 0.02554 + 64 3PX 0.00005 0.00015 -0.00001 -0.00006 -0.00046 + 65 3PY -0.00004 0.00009 -0.00006 0.00006 -0.00027 + 66 3PZ 0.00013 0.00075 -0.00033 -0.00019 -0.00176 + 11 12 13 14 15 + 11 7PX 0.02647 + 12 7PY 0.00000 0.02647 + 13 7PZ 0.00000 0.00000 0.03805 + 14 8D 0 0.00000 0.00000 -0.01650 0.00753 + 15 8D+1 0.00778 0.00000 0.00000 0.00000 0.00253 + 16 8D-1 0.00000 0.00778 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01228 0.00000 0.00000 0.00000 + 18 8D-2 -0.01228 0.00000 0.00000 0.00000 -0.00366 + 19 2 Si 1S 0.00000 0.00000 -0.00239 0.00247 0.00000 + 20 2S 0.00000 0.00000 0.00952 -0.01011 0.00000 + 21 3S 0.00000 0.00000 -0.02442 0.01791 0.00000 + 22 4S 0.00000 0.00000 -0.02776 0.01652 0.00000 + 23 5PX 0.00021 0.00000 0.00000 0.00000 0.00247 + 24 5PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.02927 -0.01222 0.00000 + 26 6PX 0.00080 0.00000 0.00000 0.00000 -0.00501 + 27 6PY 0.00000 0.00080 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.06455 0.02606 0.00000 + 29 7PX -0.00018 0.00000 0.00000 0.00000 -0.00260 + 30 7PY 0.00000 -0.00018 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.03654 0.01503 0.00000 + 32 8D 0 0.00000 0.00000 -0.01503 0.00606 0.00000 + 33 8D+1 0.00260 0.00000 0.00000 0.00000 0.00151 + 34 8D-1 0.00000 0.00260 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 -0.00064 0.00000 0.00000 0.00000 + 36 8D-2 -0.00064 0.00000 0.00000 0.00000 -0.00137 + 37 3 H 1S 0.00000 0.05863 0.02251 -0.01037 0.00000 + 38 2S 0.00000 0.03585 0.01850 -0.00820 0.00000 + 39 3PX 0.00078 0.00000 0.00000 0.00000 0.00023 + 40 3PY 0.00000 -0.00288 -0.00133 0.00062 0.00000 + 41 3PZ 0.00000 -0.00142 0.00066 -0.00028 0.00000 + 42 4 H 1S -0.05078 -0.02932 0.02251 -0.01037 -0.01504 + 43 2S -0.03105 -0.01792 0.01850 -0.00820 -0.00938 + 44 3PX -0.00196 -0.00159 0.00116 -0.00054 -0.00058 + 45 3PY -0.00159 -0.00013 0.00067 -0.00031 -0.00047 + 46 3PZ 0.00123 0.00071 0.00066 -0.00028 0.00038 + 47 5 H 1S 0.05078 -0.02932 0.02251 -0.01037 0.01504 + 48 2S 0.03105 -0.01792 0.01850 -0.00820 0.00938 + 49 3PX -0.00196 0.00159 -0.00116 0.00054 -0.00058 + 50 3PY 0.00159 -0.00013 0.00067 -0.00031 0.00047 + 51 3PZ -0.00123 0.00071 0.00066 -0.00028 -0.00038 + 52 6 H 1S 0.00000 0.00182 0.01445 -0.00234 0.00000 + 53 2S 0.00000 0.00327 0.01559 -0.00533 0.00000 + 54 3PX 0.00003 0.00000 0.00000 0.00000 -0.00007 + 55 3PY 0.00000 0.00004 0.00065 0.00007 0.00000 + 56 3PZ 0.00000 0.00022 -0.00086 0.00048 0.00000 + 57 7 H 1S 0.00158 -0.00091 0.01445 -0.00234 0.00536 + 58 2S 0.00283 -0.00164 0.01559 -0.00533 0.00382 + 59 3PX 0.00004 -0.00001 0.00056 0.00006 0.00020 + 60 3PY -0.00001 0.00003 -0.00032 -0.00003 -0.00015 + 61 3PZ 0.00019 -0.00011 -0.00086 0.00048 0.00017 + 62 8 H 1S -0.00158 -0.00091 0.01445 -0.00234 -0.00536 + 63 2S -0.00283 -0.00164 0.01559 -0.00533 -0.00382 + 64 3PX 0.00004 0.00001 -0.00056 -0.00006 0.00020 + 65 3PY 0.00001 0.00003 -0.00032 -0.00003 0.00015 + 66 3PZ -0.00019 -0.00011 -0.00086 0.00048 -0.00017 + 16 17 18 19 20 + 16 8D-1 0.00253 + 17 8D+2 -0.00366 0.00571 + 18 8D-2 0.00000 0.00000 0.00571 + 19 2 Si 1S 0.00000 0.00000 0.00000 1.07486 + 20 2S 0.00000 0.00000 0.00000 -0.28926 1.11924 + 21 3S 0.00000 0.00000 0.00000 0.01434 -0.05669 + 22 4S 0.00000 0.00000 0.00000 0.02139 -0.08917 + 23 5PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 24 5PY 0.00247 -0.00037 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00024 0.00104 + 26 6PX 0.00000 0.00000 0.00078 0.00000 0.00000 + 27 6PY -0.00501 0.00078 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00108 -0.00480 + 29 7PX 0.00000 0.00000 0.00064 0.00000 0.00000 + 30 7PY -0.00260 0.00064 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00151 -0.00661 + 32 8D 0 0.00000 0.00000 0.00000 0.00045 -0.00207 + 33 8D+1 0.00000 0.00000 -0.00137 0.00000 0.00000 + 34 8D-1 0.00151 -0.00137 0.00000 0.00000 0.00000 + 35 8D+2 -0.00137 0.00056 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00056 0.00000 0.00000 + 37 3 H 1S 0.01737 -0.02725 0.00000 -0.00130 0.00536 + 38 2S 0.01083 -0.01671 0.00000 -0.00134 0.00550 + 39 3PX 0.00000 0.00000 -0.00036 0.00000 0.00000 + 40 3PY -0.00085 0.00134 0.00000 0.00003 -0.00013 + 41 3PZ -0.00044 0.00066 0.00000 -0.00013 0.00053 + 42 4 H 1S -0.00868 0.01362 0.02360 -0.00130 0.00536 + 43 2S -0.00541 0.00835 0.01447 -0.00134 0.00550 + 44 3PX -0.00047 0.00074 0.00091 -0.00003 0.00011 + 45 3PY -0.00004 0.00006 0.00074 -0.00002 0.00007 + 46 3PZ 0.00022 -0.00033 -0.00057 -0.00013 0.00053 + 47 5 H 1S -0.00868 0.01362 -0.02360 -0.00130 0.00536 + 48 2S -0.00541 0.00835 -0.01447 -0.00134 0.00550 + 49 3PX 0.00047 -0.00074 0.00091 0.00003 -0.00011 + 50 3PY -0.00004 0.00006 -0.00074 -0.00002 0.00007 + 51 3PZ 0.00022 -0.00033 0.00057 -0.00013 0.00053 + 52 6 H 1S 0.00619 -0.00209 0.00000 0.00972 -0.03952 + 53 2S 0.00441 -0.00228 0.00000 0.00143 -0.00536 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00029 -0.00008 0.00000 0.00090 -0.00384 + 56 3PZ 0.00020 -0.00013 0.00000 0.00039 -0.00164 + 57 7 H 1S -0.00309 0.00104 -0.00181 0.00972 -0.03952 + 58 2S -0.00221 0.00114 -0.00197 0.00143 -0.00536 + 59 3PX -0.00015 0.00004 -0.00006 0.00078 -0.00332 + 60 3PY 0.00002 -0.00002 0.00004 -0.00045 0.00192 + 61 3PZ -0.00010 0.00007 -0.00011 0.00039 -0.00164 + 62 8 H 1S -0.00309 0.00104 0.00181 0.00972 -0.03952 + 63 2S -0.00221 0.00114 0.00197 0.00143 -0.00536 + 64 3PX 0.00015 -0.00004 -0.00006 -0.00078 0.00332 + 65 3PY 0.00002 -0.00002 -0.00004 -0.00045 0.00192 + 66 3PZ -0.00010 0.00007 0.00011 0.00039 -0.00164 + 21 22 23 24 25 + 21 3S 0.17129 + 22 4S 0.10883 0.07615 + 23 5PX 0.00000 0.00000 1.01421 + 24 5PY 0.00000 0.00000 0.00000 1.01421 + 25 5PZ -0.00264 -0.00906 0.00000 0.00000 1.01479 + 26 6PX 0.00000 0.00000 -0.03450 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.03450 0.00000 + 28 6PZ 0.01019 0.02798 0.00000 0.00000 -0.03819 + 29 7PX 0.00000 0.00000 -0.03005 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.03005 0.00000 + 31 7PZ 0.00942 0.01827 0.00000 0.00000 -0.03387 + 32 8D 0 0.00316 0.00691 0.00000 0.00000 -0.01303 + 33 8D+1 0.00000 0.00000 0.00773 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00773 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 -0.01219 0.00000 + 36 8D-2 0.00000 0.00000 -0.01219 0.00000 0.00000 + 37 3 H 1S -0.01091 -0.01587 0.00000 0.00025 0.00789 + 38 2S -0.01056 -0.01320 0.00000 0.00223 0.01179 + 39 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 40 3PY 0.00029 0.00077 0.00000 0.00005 -0.00018 + 41 3PZ -0.00085 -0.00069 0.00000 -0.00027 0.00075 + 42 4 H 1S -0.01091 -0.01587 -0.00022 -0.00013 0.00789 + 43 2S -0.01056 -0.01320 -0.00194 -0.00112 0.01179 + 44 3PX -0.00025 -0.00067 0.00002 0.00005 0.00015 + 45 3PY -0.00014 -0.00039 0.00005 -0.00004 0.00009 + 46 3PZ -0.00085 -0.00069 0.00023 0.00013 0.00075 + 47 5 H 1S -0.01091 -0.01587 0.00022 -0.00013 0.00789 + 48 2S -0.01056 -0.01320 0.00194 -0.00112 0.01179 + 49 3PX 0.00025 0.00067 0.00002 -0.00005 -0.00015 + 50 3PY -0.00014 -0.00039 -0.00005 -0.00004 0.00009 + 51 3PZ -0.00085 -0.00069 -0.00023 0.00013 0.00075 + 52 6 H 1S 0.06970 0.03677 0.00000 0.05651 0.02079 + 53 2S 0.01843 0.00543 0.00000 0.03361 0.01535 + 54 3PX 0.00000 0.00000 -0.00076 0.00000 0.00000 + 55 3PY 0.00662 0.00374 0.00000 0.00195 0.00106 + 56 3PZ 0.00293 0.00204 0.00000 0.00106 -0.00055 + 57 7 H 1S 0.06970 0.03677 0.04894 -0.02825 0.02079 + 58 2S 0.01843 0.00543 0.02911 -0.01681 0.01535 + 59 3PX 0.00573 0.00324 0.00127 -0.00118 0.00092 + 60 3PY -0.00331 -0.00187 -0.00118 -0.00008 -0.00053 + 61 3PZ 0.00293 0.00204 0.00092 -0.00053 -0.00055 + 62 8 H 1S 0.06970 0.03677 -0.04894 -0.02825 0.02079 + 63 2S 0.01843 0.00543 -0.02911 -0.01681 0.01535 + 64 3PX -0.00573 -0.00324 0.00127 0.00118 -0.00092 + 65 3PY -0.00331 -0.00187 0.00118 -0.00008 -0.00053 + 66 3PZ 0.00293 0.00204 -0.00092 -0.00053 -0.00055 + 26 27 28 29 30 + 26 6PX 0.11234 + 27 6PY 0.00000 0.11234 + 28 6PZ 0.00000 0.00000 0.12814 + 29 7PX 0.05434 0.00000 0.00000 0.02647 + 30 7PY 0.00000 0.05434 0.00000 0.00000 0.02647 + 31 7PZ 0.00000 0.00000 0.06923 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03080 0.00000 0.00000 + 33 8D+1 -0.01588 0.00000 0.00000 -0.00778 0.00000 + 34 8D-1 0.00000 -0.01588 0.00000 0.00000 -0.00778 + 35 8D+2 0.00000 0.02523 0.00000 0.00000 0.01228 + 36 8D-2 0.02523 0.00000 0.00000 0.01228 0.00000 + 37 3 H 1S 0.00000 -0.00122 -0.01883 0.00000 -0.00182 + 38 2S 0.00000 -0.00519 -0.02554 0.00000 -0.00327 + 39 3PX 0.00009 0.00000 0.00000 0.00003 0.00000 + 40 3PY 0.00000 -0.00004 0.00053 0.00000 0.00004 + 41 3PZ 0.00000 0.00038 -0.00176 0.00000 0.00022 + 42 4 H 1S 0.00106 0.00061 -0.01883 0.00158 0.00091 + 43 2S 0.00449 0.00259 -0.02554 0.00283 0.00164 + 44 3PX -0.00001 -0.00006 -0.00046 0.00004 0.00001 + 45 3PY -0.00006 0.00006 -0.00027 0.00001 0.00003 + 46 3PZ -0.00033 -0.00019 -0.00176 -0.00019 -0.00011 + 47 5 H 1S -0.00106 0.00061 -0.01883 -0.00158 0.00091 + 48 2S -0.00449 0.00259 -0.02554 -0.00283 0.00164 + 49 3PX -0.00001 0.00006 0.00046 0.00004 -0.00001 + 50 3PY 0.00006 0.00006 -0.00027 -0.00001 0.00003 + 51 3PZ 0.00033 -0.00019 -0.00176 0.00019 -0.00011 + 52 6 H 1S 0.00000 -0.12056 -0.04454 0.00000 -0.05863 + 53 2S 0.00000 -0.07365 -0.03474 0.00000 -0.03585 + 54 3PX 0.00161 0.00000 0.00000 0.00078 0.00000 + 55 3PY 0.00000 -0.00595 -0.00274 0.00000 -0.00288 + 56 3PZ 0.00000 -0.00291 0.00109 0.00000 -0.00142 + 57 7 H 1S -0.10441 0.06028 -0.04454 -0.05078 0.02932 + 58 2S -0.06378 0.03682 -0.03474 -0.03105 0.01792 + 59 3PX -0.00406 0.00327 -0.00237 -0.00196 0.00159 + 60 3PY 0.00327 -0.00028 0.00137 0.00159 -0.00013 + 61 3PZ -0.00252 0.00146 0.00109 -0.00123 0.00071 + 62 8 H 1S 0.10441 0.06028 -0.04454 0.05078 0.02932 + 63 2S 0.06378 0.03682 -0.03474 0.03105 0.01792 + 64 3PX -0.00406 -0.00327 0.00237 -0.00196 -0.00159 + 65 3PY -0.00327 -0.00028 0.00137 -0.00159 -0.00013 + 66 3PZ 0.00252 0.00146 0.00109 0.00123 0.00071 + 31 32 33 34 35 + 31 7PZ 0.03805 + 32 8D 0 0.01650 0.00753 + 33 8D+1 0.00000 0.00000 0.00253 + 34 8D-1 0.00000 0.00000 0.00000 0.00253 + 35 8D+2 0.00000 0.00000 0.00000 -0.00366 0.00571 + 36 8D-2 0.00000 0.00000 -0.00366 0.00000 0.00000 + 37 3 H 1S -0.01445 -0.00234 0.00000 0.00619 -0.00209 + 38 2S -0.01559 -0.00533 0.00000 0.00441 -0.00228 + 39 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 40 3PY 0.00065 -0.00007 0.00000 -0.00029 0.00008 + 41 3PZ -0.00086 -0.00048 0.00000 -0.00020 0.00013 + 42 4 H 1S -0.01445 -0.00234 -0.00536 -0.00309 0.00104 + 43 2S -0.01559 -0.00533 -0.00382 -0.00221 0.00114 + 44 3PX -0.00056 0.00006 -0.00020 -0.00015 0.00004 + 45 3PY -0.00032 0.00003 -0.00015 -0.00002 0.00002 + 46 3PZ -0.00086 -0.00048 0.00017 0.00010 -0.00007 + 47 5 H 1S -0.01445 -0.00234 0.00536 -0.00309 0.00104 + 48 2S -0.01559 -0.00533 0.00382 -0.00221 0.00114 + 49 3PX 0.00056 -0.00006 -0.00020 0.00015 -0.00004 + 50 3PY -0.00032 0.00003 0.00015 -0.00002 0.00002 + 51 3PZ -0.00086 -0.00048 -0.00017 0.00010 -0.00007 + 52 6 H 1S -0.02251 -0.01037 0.00000 0.01737 -0.02725 + 53 2S -0.01850 -0.00820 0.00000 0.01083 -0.01671 + 54 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 55 3PY -0.00133 -0.00062 0.00000 0.00085 -0.00134 + 56 3PZ 0.00066 0.00028 0.00000 0.00044 -0.00066 + 57 7 H 1S -0.02251 -0.01037 0.01504 -0.00868 0.01362 + 58 2S -0.01850 -0.00820 0.00938 -0.00541 0.00835 + 59 3PX -0.00116 -0.00054 0.00058 -0.00047 0.00074 + 60 3PY 0.00067 0.00031 -0.00047 0.00004 -0.00006 + 61 3PZ 0.00066 0.00028 0.00038 -0.00022 0.00033 + 62 8 H 1S -0.02251 -0.01037 -0.01504 -0.00868 0.01362 + 63 2S -0.01850 -0.00820 -0.00938 -0.00541 0.00835 + 64 3PX 0.00116 0.00054 0.00058 0.00047 -0.00074 + 65 3PY 0.00067 0.00031 0.00047 0.00004 -0.00006 + 66 3PZ 0.00066 0.00028 -0.00038 -0.00022 0.00033 + 36 37 38 39 40 + 36 8D-2 0.00571 + 37 3 H 1S 0.00000 0.17732 + 38 2S 0.00000 0.10088 0.06108 + 39 3PX 0.00000 0.00000 0.00000 0.00002 + 40 3PY 0.00000 -0.01031 -0.00551 0.00000 0.00065 + 41 3PZ 0.00000 -0.00400 -0.00200 0.00000 0.00025 + 42 4 H 1S 0.00181 -0.01774 -0.01857 -0.00150 -0.00072 + 43 2S 0.00197 -0.01857 -0.01233 -0.00092 0.00036 + 44 3PX 0.00006 -0.00012 -0.00077 -0.00006 -0.00012 + 45 3PY 0.00004 0.00166 0.00061 -0.00005 -0.00015 + 46 3PZ -0.00011 0.00073 0.00092 0.00004 0.00001 + 47 5 H 1S -0.00181 -0.01774 -0.01857 0.00150 -0.00072 + 48 2S -0.00197 -0.01857 -0.01233 0.00092 0.00036 + 49 3PX 0.00006 0.00012 0.00077 -0.00006 0.00012 + 50 3PY -0.00004 0.00166 0.00061 0.00005 -0.00015 + 51 3PZ 0.00011 0.00073 0.00092 -0.00004 0.00001 + 52 6 H 1S 0.00000 0.01062 0.01477 0.00000 -0.00040 + 53 2S 0.00000 0.01477 0.01506 0.00000 -0.00064 + 54 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00040 0.00064 0.00000 -0.00002 + 56 3PZ 0.00000 0.00027 0.00011 0.00000 -0.00002 + 57 7 H 1S -0.02360 -0.00024 0.00095 -0.00002 -0.00003 + 58 2S -0.01447 0.00095 0.00223 0.00005 -0.00006 + 59 3PX -0.00091 0.00004 0.00003 0.00000 -0.00001 + 60 3PY 0.00074 0.00000 -0.00007 0.00000 0.00000 + 61 3PZ -0.00057 -0.00056 -0.00058 0.00000 0.00002 + 62 8 H 1S 0.02360 -0.00024 0.00095 0.00002 -0.00003 + 63 2S 0.01447 0.00095 0.00223 -0.00005 -0.00006 + 64 3PX -0.00091 -0.00004 -0.00003 0.00000 0.00001 + 65 3PY -0.00074 0.00000 -0.00007 0.00000 0.00000 + 66 3PZ 0.00057 -0.00056 -0.00058 0.00000 0.00002 + 41 42 43 44 45 + 41 3PZ 0.00013 + 42 4 H 1S 0.00073 0.17732 + 43 2S 0.00092 0.10088 0.06108 + 44 3PX 0.00001 0.00893 0.00477 0.00049 + 45 3PY -0.00004 0.00516 0.00275 0.00027 0.00018 + 46 3PZ 0.00002 -0.00400 -0.00200 -0.00021 -0.00012 + 47 5 H 1S 0.00073 -0.01774 -0.01857 0.00138 -0.00094 + 48 2S 0.00092 -0.01857 -0.01233 0.00015 -0.00097 + 49 3PX -0.00001 -0.00138 -0.00015 -0.00020 -0.00004 + 50 3PY -0.00004 -0.00094 -0.00097 0.00004 -0.00001 + 51 3PZ 0.00002 0.00073 0.00092 -0.00003 0.00002 + 52 6 H 1S -0.00027 -0.00024 0.00095 0.00004 0.00000 + 53 2S -0.00011 0.00095 0.00223 0.00003 0.00007 + 54 3PX 0.00000 -0.00002 0.00005 0.00000 0.00000 + 55 3PY -0.00002 0.00003 0.00006 0.00001 0.00000 + 56 3PZ -0.00005 -0.00056 -0.00058 -0.00002 -0.00001 + 57 7 H 1S 0.00056 -0.00024 0.00095 0.00002 0.00003 + 58 2S 0.00058 0.00095 0.00223 0.00008 -0.00001 + 59 3PX 0.00002 0.00002 0.00008 0.00001 0.00001 + 60 3PY -0.00001 -0.00003 0.00001 -0.00001 0.00000 + 61 3PZ -0.00002 -0.00056 -0.00058 -0.00001 -0.00001 + 62 8 H 1S 0.00056 0.01062 0.01477 0.00035 0.00020 + 63 2S 0.00058 0.01477 0.01506 0.00055 0.00032 + 64 3PX -0.00002 -0.00035 -0.00055 -0.00001 -0.00001 + 65 3PY -0.00001 -0.00020 -0.00032 -0.00001 0.00000 + 66 3PZ -0.00002 0.00027 0.00011 0.00002 0.00001 + 46 47 48 49 50 + 46 3PZ 0.00013 + 47 5 H 1S 0.00073 0.17732 + 48 2S 0.00092 0.10088 0.06108 + 49 3PX 0.00003 -0.00893 -0.00477 0.00049 + 50 3PY 0.00002 0.00516 0.00275 -0.00027 0.00018 + 51 3PZ 0.00002 -0.00400 -0.00200 0.00021 -0.00012 + 52 6 H 1S 0.00056 -0.00024 0.00095 -0.00004 0.00000 + 53 2S 0.00058 0.00095 0.00223 -0.00003 0.00007 + 54 3PX 0.00000 0.00002 -0.00005 0.00000 0.00000 + 55 3PY 0.00002 0.00003 0.00006 -0.00001 0.00000 + 56 3PZ -0.00002 -0.00056 -0.00058 0.00002 -0.00001 + 57 7 H 1S 0.00056 0.01062 0.01477 -0.00035 0.00020 + 58 2S 0.00058 0.01477 0.01506 -0.00055 0.00032 + 59 3PX 0.00001 0.00035 0.00055 -0.00001 0.00001 + 60 3PY -0.00001 -0.00020 -0.00032 0.00001 0.00000 + 61 3PZ -0.00002 0.00027 0.00011 -0.00002 0.00001 + 62 8 H 1S -0.00027 -0.00024 0.00095 -0.00002 0.00003 + 63 2S -0.00011 0.00095 0.00223 -0.00008 -0.00001 + 64 3PX 0.00002 -0.00002 -0.00008 0.00001 -0.00001 + 65 3PY 0.00001 -0.00003 0.00001 0.00001 0.00000 + 66 3PZ -0.00005 -0.00056 -0.00058 0.00001 -0.00001 + 51 52 53 54 55 + 51 3PZ 0.00013 + 52 6 H 1S 0.00056 0.17732 + 53 2S 0.00058 0.10088 0.06108 + 54 3PX 0.00000 0.00000 0.00000 0.00002 + 55 3PY 0.00002 0.01031 0.00551 0.00000 0.00065 + 56 3PZ -0.00002 0.00400 0.00200 0.00000 0.00025 + 57 7 H 1S -0.00027 -0.01774 -0.01857 -0.00150 0.00072 + 58 2S -0.00011 -0.01857 -0.01233 -0.00092 -0.00036 + 59 3PX -0.00002 -0.00012 -0.00077 -0.00006 0.00012 + 60 3PY 0.00001 -0.00166 -0.00061 0.00005 -0.00015 + 61 3PZ -0.00005 -0.00073 -0.00092 -0.00004 0.00001 + 62 8 H 1S 0.00056 -0.01774 -0.01857 0.00150 0.00072 + 63 2S 0.00058 -0.01857 -0.01233 0.00092 -0.00036 + 64 3PX -0.00001 0.00012 0.00077 -0.00006 -0.00012 + 65 3PY -0.00001 -0.00166 -0.00061 -0.00005 -0.00015 + 66 3PZ -0.00002 -0.00073 -0.00092 0.00004 0.00001 + 56 57 58 59 60 + 56 3PZ 0.00013 + 57 7 H 1S -0.00073 0.17732 + 58 2S -0.00092 0.10088 0.06108 + 59 3PX -0.00001 0.00893 0.00477 0.00049 + 60 3PY -0.00004 -0.00516 -0.00275 -0.00027 0.00018 + 61 3PZ 0.00002 0.00400 0.00200 0.00021 -0.00012 + 62 8 H 1S -0.00073 -0.01774 -0.01857 0.00138 0.00094 + 63 2S -0.00092 -0.01857 -0.01233 0.00015 0.00097 + 64 3PX 0.00001 -0.00138 -0.00015 -0.00020 0.00004 + 65 3PY -0.00004 0.00094 0.00097 -0.00004 -0.00001 + 66 3PZ 0.00002 -0.00073 -0.00092 0.00003 0.00002 + 61 62 63 64 65 + 61 3PZ 0.00013 + 62 8 H 1S -0.00073 0.17732 + 63 2S -0.00092 0.10088 0.06108 + 64 3PX -0.00003 -0.00893 -0.00477 0.00049 + 65 3PY 0.00002 -0.00516 -0.00275 0.00027 0.00018 + 66 3PZ 0.00002 0.00400 0.00200 -0.00021 -0.00012 + 66 + 66 3PZ 0.00013 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.14972 + 2 2S -0.15080 2.23848 + 3 3S -0.00083 -0.02100 0.34258 + 4 4S 0.00153 -0.04733 0.18573 0.15230 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02842 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02025 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00484 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.00021 0.00004 0.00000 + 21 3S 0.00000 -0.00021 0.00463 0.00633 0.00000 + 22 4S 0.00000 0.00004 0.00633 0.00946 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00043 -0.00117 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00002 -0.00089 0.01878 0.02581 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00008 -0.00234 0.02245 0.03080 0.00000 + 32 8D 0 0.00002 -0.00089 0.00815 0.00540 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00006 -0.00259 0.03644 0.02386 0.00000 + 38 2S 0.00005 -0.00139 0.01827 0.00708 0.00000 + 39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 40 3PY 0.00001 -0.00033 0.00306 0.00100 0.00000 + 41 3PZ 0.00000 -0.00005 0.00051 0.00020 0.00000 + 42 4 H 1S 0.00006 -0.00259 0.03644 0.02386 -0.00294 + 43 2S 0.00005 -0.00139 0.01827 0.00708 -0.00219 + 44 3PX 0.00000 -0.00025 0.00229 0.00075 -0.00010 + 45 3PY 0.00000 -0.00008 0.00076 0.00025 -0.00007 + 46 3PZ 0.00000 -0.00005 0.00051 0.00020 -0.00004 + 47 5 H 1S 0.00006 -0.00259 0.03644 0.02386 -0.00294 + 48 2S 0.00005 -0.00139 0.01827 0.00708 -0.00219 + 49 3PX 0.00000 -0.00025 0.00229 0.00075 -0.00010 + 50 3PY 0.00000 -0.00008 0.00076 0.00025 -0.00007 + 51 3PZ 0.00000 -0.00005 0.00051 0.00020 -0.00004 + 52 6 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000 + 53 2S 0.00000 0.00005 -0.00107 -0.00383 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 56 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 57 7 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000 + 58 2S 0.00000 0.00005 -0.00107 -0.00383 0.00001 + 59 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 62 8 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000 + 63 2S 0.00000 0.00005 -0.00107 -0.00383 0.00001 + 64 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 6 7 8 9 10 + 6 5PY 2.02842 + 7 5PZ 0.00000 2.02958 + 8 6PX 0.00000 0.00000 0.22468 + 9 6PY -0.02025 0.00000 0.00000 0.22468 + 10 6PZ 0.00000 -0.02242 0.00000 0.00000 0.25629 + 11 7PX 0.00000 0.00000 0.06902 0.00000 0.00000 + 12 7PY -0.00484 0.00000 0.00000 0.06902 0.00000 + 13 7PZ 0.00000 -0.00546 0.00000 0.00000 0.08793 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00089 + 21 3S 0.00000 -0.00043 0.00000 0.00000 0.01878 + 22 4S 0.00000 -0.00117 0.00000 0.00000 0.02581 + 23 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00166 + 26 6PX 0.00000 0.00000 0.00040 0.00000 0.00000 + 27 6PY -0.00001 0.00000 0.00000 0.00040 0.00000 + 28 6PZ 0.00000 -0.00166 0.00000 0.00000 0.05577 + 29 7PX 0.00000 0.00000 0.00027 0.00000 0.00000 + 30 7PY 0.00001 0.00000 0.00000 0.00027 0.00000 + 31 7PZ 0.00000 -0.00208 0.00000 0.00000 0.03607 + 32 8D 0 0.00000 -0.00100 0.00000 0.00000 0.01554 + 33 8D+1 0.00000 0.00000 0.00141 0.00000 0.00000 + 34 8D-1 -0.00005 0.00000 0.00000 0.00141 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00393 -0.00054 0.00000 0.08938 0.01235 + 38 2S -0.00292 -0.00050 0.00000 0.05301 0.00935 + 39 3PX 0.00000 0.00000 0.00047 0.00000 0.00000 + 40 3PY -0.00022 -0.00005 0.00000 0.00338 0.00088 + 41 3PZ -0.00005 0.00000 0.00000 0.00094 0.00019 + 42 4 H 1S -0.00098 -0.00054 0.06704 0.02235 0.01235 + 43 2S -0.00073 -0.00050 0.03976 0.01325 0.00935 + 44 3PX -0.00007 -0.00004 0.00143 0.00122 0.00066 + 45 3PY 0.00000 -0.00001 0.00122 -0.00002 0.00022 + 46 3PZ -0.00001 0.00000 0.00070 0.00023 0.00019 + 47 5 H 1S -0.00098 -0.00054 0.06704 0.02235 0.01235 + 48 2S -0.00073 -0.00050 0.03976 0.01325 0.00935 + 49 3PX -0.00007 -0.00004 0.00143 0.00122 0.00066 + 50 3PY 0.00000 -0.00001 0.00122 -0.00002 0.00022 + 51 3PZ -0.00001 0.00000 0.00070 0.00023 0.00019 + 52 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00016 + 53 2S 0.00001 0.00008 0.00000 -0.00031 -0.00320 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 57 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 + 58 2S 0.00000 0.00008 -0.00024 -0.00008 -0.00320 + 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 62 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 + 63 2S 0.00000 0.00008 -0.00024 -0.00008 -0.00320 + 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 11 12 13 14 15 + 11 7PX 0.05295 + 12 7PY 0.00000 0.05295 + 13 7PZ 0.00000 0.00000 0.07611 + 14 8D 0 0.00000 0.00000 0.00000 0.01506 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00506 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00008 0.00002 0.00000 + 20 2S 0.00000 0.00000 -0.00234 -0.00089 0.00000 + 21 3S 0.00000 0.00000 0.02245 0.00815 0.00000 + 22 4S 0.00000 0.00000 0.03080 0.00540 0.00000 + 23 5PX 0.00001 0.00000 0.00000 0.00000 -0.00005 + 24 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00208 -0.00100 0.00000 + 26 6PX 0.00027 0.00000 0.00000 0.00000 0.00141 + 27 6PY 0.00000 0.00027 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.03607 0.01554 0.00000 + 29 7PX -0.00015 0.00000 0.00000 0.00000 0.00107 + 30 7PY 0.00000 -0.00015 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.02257 0.00225 0.00000 + 32 8D 0 0.00000 0.00000 0.00225 0.00289 0.00000 + 33 8D+1 0.00107 0.00000 0.00000 0.00000 -0.00088 + 34 8D-1 0.00000 0.00107 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00000 0.05018 0.00720 0.00305 0.00000 + 38 2S 0.00000 0.04258 0.00821 0.00112 0.00000 + 39 3PX 0.00026 0.00000 0.00000 0.00000 0.00005 + 40 3PY 0.00000 0.00008 0.00018 0.00000 0.00000 + 41 3PZ 0.00000 0.00019 0.00018 -0.00011 0.00000 + 42 4 H 1S 0.03764 0.01255 0.00720 0.00305 0.00689 + 43 2S 0.03194 0.01065 0.00821 0.00112 0.00199 + 44 3PX -0.00012 0.00024 0.00013 0.00000 0.00014 + 45 3PY 0.00024 -0.00003 0.00004 0.00000 0.00013 + 46 3PZ 0.00014 0.00005 0.00018 -0.00011 -0.00013 + 47 5 H 1S 0.03764 0.01255 0.00720 0.00305 0.00689 + 48 2S 0.03194 0.01065 0.00821 0.00112 0.00199 + 49 3PX -0.00012 0.00024 0.00013 0.00000 0.00014 + 50 3PY 0.00024 -0.00003 0.00004 0.00000 0.00013 + 51 3PZ 0.00014 0.00005 0.00018 -0.00011 -0.00013 + 52 6 H 1S 0.00000 -0.00019 -0.00307 -0.00005 0.00000 + 53 2S 0.00000 -0.00091 -0.00892 -0.00068 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 + 56 3PZ 0.00000 -0.00002 0.00011 0.00001 0.00000 + 57 7 H 1S -0.00014 -0.00005 -0.00307 -0.00005 0.00009 + 58 2S -0.00068 -0.00023 -0.00892 -0.00068 0.00040 + 59 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 60 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 61 3PZ -0.00001 0.00000 0.00011 0.00001 0.00000 + 62 8 H 1S -0.00014 -0.00005 -0.00307 -0.00005 0.00009 + 63 2S -0.00068 -0.00023 -0.00892 -0.00068 0.00040 + 64 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 65 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 66 3PZ -0.00001 0.00000 0.00011 0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00506 + 17 8D+2 0.00000 0.01142 + 18 8D-2 0.00000 0.00000 0.01142 + 19 2 Si 1S 0.00000 0.00000 0.00000 2.14972 + 20 2S 0.00000 0.00000 0.00000 -0.15080 2.23848 + 21 3S 0.00000 0.00000 0.00000 -0.00083 -0.02100 + 22 4S 0.00000 0.00000 0.00000 0.00153 -0.04733 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00005 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00141 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00107 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00088 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00007 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 37 3 H 1S 0.00918 0.01926 0.00000 0.00000 0.00000 + 38 2S 0.00265 0.00546 0.00000 0.00000 0.00005 + 39 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 40 3PY 0.00035 0.00032 0.00000 0.00000 0.00000 + 41 3PZ -0.00017 0.00021 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00230 0.00482 0.01445 0.00000 0.00000 + 43 2S 0.00066 0.00137 0.00410 0.00000 0.00005 + 44 3PX 0.00013 -0.00012 0.00031 0.00000 0.00000 + 45 3PY 0.00000 0.00003 -0.00012 0.00000 0.00000 + 46 3PZ -0.00004 0.00005 0.00016 0.00000 0.00000 + 47 5 H 1S 0.00230 0.00482 0.01445 0.00000 0.00000 + 48 2S 0.00066 0.00137 0.00410 0.00000 0.00005 + 49 3PX 0.00013 -0.00012 0.00031 0.00000 0.00000 + 50 3PY 0.00000 0.00003 -0.00012 0.00000 0.00000 + 51 3PZ -0.00004 0.00005 0.00016 0.00000 0.00000 + 52 6 H 1S 0.00012 0.00001 0.00000 0.00006 -0.00259 + 53 2S 0.00053 0.00007 0.00000 0.00005 -0.00139 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00001 -0.00033 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 57 7 H 1S 0.00003 0.00000 0.00001 0.00006 -0.00259 + 58 2S 0.00013 0.00002 0.00005 0.00005 -0.00139 + 59 3PX 0.00000 0.00000 0.00000 0.00000 -0.00025 + 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 62 8 H 1S 0.00003 0.00000 0.00001 0.00006 -0.00259 + 63 2S 0.00013 0.00002 0.00005 0.00005 -0.00139 + 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.00025 + 65 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 21 22 23 24 25 + 21 3S 0.34258 + 22 4S 0.18573 0.15230 + 23 5PX 0.00000 0.00000 2.02842 + 24 5PY 0.00000 0.00000 0.00000 2.02842 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.02958 + 26 6PX 0.00000 0.00000 -0.02025 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.02025 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02242 + 29 7PX 0.00000 0.00000 -0.00484 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00484 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00546 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000 + 38 2S -0.00107 -0.00383 0.00000 0.00001 0.00008 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 41 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000 + 43 2S -0.00107 -0.00383 0.00001 0.00000 0.00008 + 44 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 45 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 47 5 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000 + 48 2S -0.00107 -0.00383 0.00001 0.00000 0.00008 + 49 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 52 6 H 1S 0.03644 0.02386 0.00000 -0.00393 -0.00054 + 53 2S 0.01827 0.00708 0.00000 -0.00292 -0.00050 + 54 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 55 3PY 0.00306 0.00100 0.00000 -0.00022 -0.00005 + 56 3PZ 0.00051 0.00020 0.00000 -0.00005 0.00000 + 57 7 H 1S 0.03644 0.02386 -0.00294 -0.00098 -0.00054 + 58 2S 0.01827 0.00708 -0.00219 -0.00073 -0.00050 + 59 3PX 0.00229 0.00075 -0.00010 -0.00007 -0.00004 + 60 3PY 0.00076 0.00025 -0.00007 0.00000 -0.00001 + 61 3PZ 0.00051 0.00020 -0.00004 -0.00001 0.00000 + 62 8 H 1S 0.03644 0.02386 -0.00294 -0.00098 -0.00054 + 63 2S 0.01827 0.00708 -0.00219 -0.00073 -0.00050 + 64 3PX 0.00229 0.00075 -0.00010 -0.00007 -0.00004 + 65 3PY 0.00076 0.00025 -0.00007 0.00000 -0.00001 + 66 3PZ 0.00051 0.00020 -0.00004 -0.00001 0.00000 + 26 27 28 29 30 + 26 6PX 0.22468 + 27 6PY 0.00000 0.22468 + 28 6PZ 0.00000 0.00000 0.25629 + 29 7PX 0.06902 0.00000 0.00000 0.05295 + 30 7PY 0.00000 0.06902 0.00000 0.00000 0.05295 + 31 7PZ 0.00000 0.00000 0.08793 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00000 -0.00001 -0.00016 0.00000 -0.00019 + 38 2S 0.00000 -0.00031 -0.00320 0.00000 -0.00091 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 + 42 4 H 1S 0.00000 0.00000 -0.00016 -0.00014 -0.00005 + 43 2S -0.00024 -0.00008 -0.00320 -0.00068 -0.00023 + 44 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 + 47 5 H 1S 0.00000 0.00000 -0.00016 -0.00014 -0.00005 + 48 2S -0.00024 -0.00008 -0.00320 -0.00068 -0.00023 + 49 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 + 52 6 H 1S 0.00000 0.08938 0.01235 0.00000 0.05018 + 53 2S 0.00000 0.05301 0.00935 0.00000 0.04258 + 54 3PX 0.00047 0.00000 0.00000 0.00026 0.00000 + 55 3PY 0.00000 0.00338 0.00088 0.00000 0.00008 + 56 3PZ 0.00000 0.00094 0.00019 0.00000 0.00019 + 57 7 H 1S 0.06704 0.02235 0.01235 0.03764 0.01255 + 58 2S 0.03976 0.01325 0.00935 0.03194 0.01065 + 59 3PX 0.00143 0.00122 0.00066 -0.00012 0.00024 + 60 3PY 0.00122 -0.00002 0.00022 0.00024 -0.00003 + 61 3PZ 0.00070 0.00023 0.00019 0.00014 0.00005 + 62 8 H 1S 0.06704 0.02235 0.01235 0.03764 0.01255 + 63 2S 0.03976 0.01325 0.00935 0.03194 0.01065 + 64 3PX 0.00143 0.00122 0.00066 -0.00012 0.00024 + 65 3PY 0.00122 -0.00002 0.00022 0.00024 -0.00003 + 66 3PZ 0.00070 0.00023 0.00019 0.00014 0.00005 + 31 32 33 34 35 + 31 7PZ 0.07611 + 32 8D 0 0.00000 0.01506 + 33 8D+1 0.00000 0.00000 0.00506 + 34 8D-1 0.00000 0.00000 0.00000 0.00506 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.01142 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00307 -0.00005 0.00000 0.00012 0.00001 + 38 2S -0.00892 -0.00068 0.00000 0.00053 0.00007 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 + 41 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00307 -0.00005 0.00009 0.00003 0.00000 + 43 2S -0.00892 -0.00068 0.00040 0.00013 0.00002 + 44 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 + 45 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 46 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000 + 47 5 H 1S -0.00307 -0.00005 0.00009 0.00003 0.00000 + 48 2S -0.00892 -0.00068 0.00040 0.00013 0.00002 + 49 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 + 50 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 51 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000 + 52 6 H 1S 0.00720 0.00305 0.00000 0.00918 0.01926 + 53 2S 0.00821 0.00112 0.00000 0.00265 0.00546 + 54 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 55 3PY 0.00018 0.00000 0.00000 0.00035 0.00032 + 56 3PZ 0.00018 -0.00011 0.00000 -0.00017 0.00021 + 57 7 H 1S 0.00720 0.00305 0.00689 0.00230 0.00482 + 58 2S 0.00821 0.00112 0.00199 0.00066 0.00137 + 59 3PX 0.00013 0.00000 0.00014 0.00013 -0.00012 + 60 3PY 0.00004 0.00000 0.00013 0.00000 0.00003 + 61 3PZ 0.00018 -0.00011 -0.00013 -0.00004 0.00005 + 62 8 H 1S 0.00720 0.00305 0.00689 0.00230 0.00482 + 63 2S 0.00821 0.00112 0.00199 0.00066 0.00137 + 64 3PX 0.00013 0.00000 0.00014 0.00013 -0.00012 + 65 3PY 0.00004 0.00000 0.00013 0.00000 0.00003 + 66 3PZ 0.00018 -0.00011 -0.00013 -0.00004 0.00005 + 36 37 38 39 40 + 36 8D-2 0.01142 + 37 3 H 1S 0.00000 0.35464 + 38 2S 0.00000 0.13818 0.12217 + 39 3PX 0.00000 0.00000 0.00000 0.00005 + 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00130 + 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00001 -0.00024 -0.00336 0.00001 0.00001 + 43 2S 0.00005 -0.00336 -0.00696 0.00007 -0.00005 + 44 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 45 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 46 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 5 H 1S 0.00001 -0.00024 -0.00336 0.00001 0.00001 + 48 2S 0.00005 -0.00336 -0.00696 0.00007 -0.00005 + 49 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 50 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 6 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 53 2S 0.00000 0.00003 0.00045 0.00000 0.00000 + 54 3PX -0.00023 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7 H 1S 0.01445 0.00000 0.00001 0.00000 0.00000 + 58 2S 0.00410 0.00001 0.00024 0.00000 0.00000 + 59 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 + 60 3PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00016 0.00000 -0.00001 0.00000 0.00000 + 62 8 H 1S 0.01445 0.00000 0.00001 0.00000 0.00000 + 63 2S 0.00410 0.00001 0.00024 0.00000 0.00000 + 64 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 + 65 3PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00016 0.00000 -0.00001 0.00000 0.00000 + 41 42 43 44 45 + 41 3PZ 0.00027 + 42 4 H 1S 0.00000 0.35464 + 43 2S 0.00000 0.13818 0.12217 + 44 3PX 0.00000 0.00000 0.00000 0.00099 + 45 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 46 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 5 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000 + 48 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000 + 49 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 + 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 53 2S 0.00000 0.00001 0.00024 0.00000 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 57 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 58 2S -0.00001 0.00001 0.00024 0.00000 0.00000 + 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 62 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 63 2S -0.00001 0.00003 0.00045 0.00000 0.00000 + 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 3PZ 0.00027 + 47 5 H 1S 0.00000 0.35464 + 48 2S 0.00000 0.13818 0.12217 + 49 3PX 0.00000 0.00000 0.00000 0.00099 + 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 53 2S -0.00001 0.00001 0.00024 0.00000 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 57 7 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 58 2S -0.00001 0.00003 0.00045 0.00000 0.00000 + 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 2S 0.00000 0.00001 0.00024 0.00000 0.00000 + 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 52 53 54 55 + 51 3PZ 0.00027 + 52 6 H 1S 0.00000 0.35464 + 53 2S -0.00001 0.13818 0.12217 + 54 3PX 0.00000 0.00000 0.00000 0.00005 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00130 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001 + 58 2S 0.00000 -0.00336 -0.00696 0.00007 -0.00005 + 59 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 60 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001 + 63 2S -0.00001 -0.00336 -0.00696 0.00007 -0.00005 + 64 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 65 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 3PZ 0.00027 + 57 7 H 1S 0.00000 0.35464 + 58 2S 0.00000 0.13818 0.12217 + 59 3PX 0.00000 0.00000 0.00000 0.00099 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000 + 63 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000 + 64 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 3PZ 0.00027 + 62 8 H 1S 0.00000 0.35464 + 63 2S 0.00000 0.13818 0.12217 + 64 3PX 0.00000 0.00000 0.00000 0.00099 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 + 66 3PZ 0.00027 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00214 1.00107 1.00107 0.00000 + 3 3S 0.73763 0.36881 0.36881 0.00000 + 4 4S 0.45051 0.22525 0.22525 0.00000 + 5 5PX 1.99259 0.99630 0.99630 0.00000 + 6 5PY 1.99259 0.99630 0.99630 0.00000 + 7 5PZ 1.99234 0.99617 0.99617 0.00000 + 8 6PX 0.49581 0.24790 0.24790 0.00000 + 9 6PY 0.49581 0.24790 0.24790 0.00000 + 10 6PZ 0.52949 0.26475 0.26475 0.00000 + 11 7PX 0.25658 0.12829 0.12829 0.00000 + 12 7PY 0.25658 0.12829 0.12829 0.00000 + 13 7PZ 0.27991 0.13996 0.13996 0.00000 + 14 8D 0 0.05743 0.02871 0.02871 0.00000 + 15 8D+1 0.02570 0.01285 0.01285 0.00000 + 16 8D-1 0.02570 0.01285 0.01285 0.00000 + 17 8D+2 0.04916 0.02458 0.02458 0.00000 + 18 8D-2 0.04916 0.02458 0.02458 0.00000 + 19 2 Si 1S 2.00007 1.00004 1.00004 0.00000 + 20 2S 2.00214 1.00107 1.00107 0.00000 + 21 3S 0.73763 0.36881 0.36881 0.00000 + 22 4S 0.45051 0.22525 0.22525 0.00000 + 23 5PX 1.99259 0.99630 0.99630 0.00000 + 24 5PY 1.99259 0.99630 0.99630 0.00000 + 25 5PZ 1.99234 0.99617 0.99617 0.00000 + 26 6PX 0.49581 0.24790 0.24790 0.00000 + 27 6PY 0.49581 0.24790 0.24790 0.00000 + 28 6PZ 0.52949 0.26475 0.26475 0.00000 + 29 7PX 0.25658 0.12829 0.12829 0.00000 + 30 7PY 0.25658 0.12829 0.12829 0.00000 + 31 7PZ 0.27991 0.13996 0.13996 0.00000 + 32 8D 0 0.05743 0.02871 0.02871 0.00000 + 33 8D+1 0.02570 0.01285 0.01285 0.00000 + 34 8D-1 0.02570 0.01285 0.01285 0.00000 + 35 8D+2 0.04916 0.02458 0.02458 0.00000 + 36 8D-2 0.04916 0.02458 0.02458 0.00000 + 37 3 H 1S 0.72510 0.36255 0.36255 0.00000 + 38 2S 0.36550 0.18275 0.18275 0.00000 + 39 3PX 0.00075 0.00037 0.00037 0.00000 + 40 3PY 0.00980 0.00490 0.00490 0.00000 + 41 3PZ 0.00245 0.00122 0.00122 0.00000 + 42 4 H 1S 0.72510 0.36255 0.36255 0.00000 + 43 2S 0.36550 0.18275 0.18275 0.00000 + 44 3PX 0.00754 0.00377 0.00377 0.00000 + 45 3PY 0.00301 0.00150 0.00150 0.00000 + 46 3PZ 0.00245 0.00122 0.00122 0.00000 + 47 5 H 1S 0.72510 0.36255 0.36255 0.00000 + 48 2S 0.36550 0.18275 0.18275 0.00000 + 49 3PX 0.00754 0.00377 0.00377 0.00000 + 50 3PY 0.00301 0.00150 0.00150 0.00000 + 51 3PZ 0.00245 0.00122 0.00122 0.00000 + 52 6 H 1S 0.72510 0.36255 0.36255 0.00000 + 53 2S 0.36550 0.18275 0.18275 0.00000 + 54 3PX 0.00075 0.00037 0.00037 0.00000 + 55 3PY 0.00980 0.00490 0.00490 0.00000 + 56 3PZ 0.00245 0.00122 0.00122 0.00000 + 57 7 H 1S 0.72510 0.36255 0.36255 0.00000 + 58 2S 0.36550 0.18275 0.18275 0.00000 + 59 3PX 0.00754 0.00377 0.00377 0.00000 + 60 3PY 0.00301 0.00150 0.00150 0.00000 + 61 3PZ 0.00245 0.00122 0.00122 0.00000 + 62 8 H 1S 0.72510 0.36255 0.36255 0.00000 + 63 2S 0.36550 0.18275 0.18275 0.00000 + 64 3PX 0.00754 0.00377 0.00377 0.00000 + 65 3PY 0.00301 0.00150 0.00150 0.00000 + 66 3PZ 0.00245 0.00122 0.00122 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Si 12.135632 0.427106 0.398095 0.398095 0.398095 -0.022608 + 2 Si 0.427106 12.135632 -0.022608 -0.022608 -0.022608 0.398095 + 3 H 0.398095 -0.022608 0.754775 -0.013831 -0.013831 0.000506 + 4 H 0.398095 -0.022608 -0.013831 0.754775 -0.013831 0.000248 + 5 H 0.398095 -0.022608 -0.013831 -0.013831 0.754775 0.000248 + 6 H -0.022608 0.398095 0.000506 0.000248 0.000248 0.754775 + 7 H -0.022608 0.398095 0.000248 0.000248 0.000506 -0.013831 + 8 H -0.022608 0.398095 0.000248 0.000506 0.000248 -0.013831 + 7 8 + 1 Si -0.022608 -0.022608 + 2 Si 0.398095 0.398095 + 3 H 0.000248 0.000248 + 4 H 0.000248 0.000506 + 5 H 0.000506 0.000248 + 6 H -0.013831 -0.013831 + 7 H 0.754775 -0.013831 + 8 H -0.013831 0.754775 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.310803 0.000000 + 2 Si 0.310803 0.000000 + 3 H -0.103601 0.000000 + 4 H -0.103601 0.000000 + 5 H -0.103601 0.000000 + 6 H -0.103601 0.000000 + 7 H -0.103601 0.000000 + 8 H -0.103601 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + Electronic spatial extent (au): = 314.1693 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -32.0227 YY= -32.0227 ZZ= -33.3555 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4442 YY= 0.4442 ZZ= -0.8885 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -85.5487 YYYY= -85.5487 ZZZZ= -365.4293 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.6600 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -28.5162 XXZZ= -80.6896 YYZZ= -80.6896 + XXYZ= 2.6600 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.044373104296D+01 E-N=-1.566883794454D+03 KE= 5.813555160286D+02 + Symmetry AG KE= 2.657936321961D+02 + Symmetry BG KE= 2.606163229425D+01 + Symmetry AU KE= 2.599974947126D+01 + Symmetry BU KE= 2.635005020670D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.778641 92.239890 + 2 (A2U)--O -68.778640 92.240172 + 3 (A1G)--O -6.130081 13.242294 + 4 (A2U)--O -6.129976 13.241944 + 5 (A1G)--O -4.235978 12.189680 + 6 (EU)--O -4.235852 12.196161 + 7 (EU)--O -4.235852 12.196161 + 8 (EG)--O -4.235772 12.196661 + 9 (EG)--O -4.235772 12.196661 + 10 (A2U)--O -4.235339 12.200552 + 11 (A1G)--O -0.759628 1.101876 + 12 (A2U)--O -0.681413 1.067708 + 13 (EU)--O -0.498980 0.803713 + 14 (EU)--O -0.498980 0.803713 + 15 (EG)--O -0.471541 0.834155 + 16 (EG)--O -0.471541 0.834155 + 17 (A1G)--O -0.404681 1.092260 + 18 (EU)--V 0.140783 0.564718 + 19 (EU)--V 0.140783 0.564718 + 20 (A2U)--V 0.149823 0.873685 + 21 (A1G)--V 0.177799 0.732625 + 22 (EG)--V 0.193692 0.496684 + 23 (EG)--V 0.193692 0.496684 + 24 (A2U)--V 0.224006 0.939784 + 25 (A1G)--V 0.352680 1.074712 + 26 (EU)--V 0.402756 1.283776 + 27 (EU)--V 0.402756 1.283776 + 28 (EG)--V 0.435612 1.238086 + 29 (EG)--V 0.435612 1.238086 + 30 (EU)--V 0.463881 0.888635 + 31 (EU)--V 0.463881 0.888635 + 32 (A2U)--V 0.480320 1.869002 + 33 (A1G)--V 0.523955 1.131887 + 34 (EU)--V 0.621294 1.285573 + 35 (EU)--V 0.621294 1.285573 + 36 (EG)--V 0.621555 1.517131 + 37 (EG)--V 0.621555 1.517131 + 38 (A1G)--V 0.673000 1.634891 + 39 (EG)--V 0.690143 1.157382 + 40 (EG)--V 0.690143 1.157382 + 41 (A2U)--V 0.720308 1.868063 + 42 (A2U)--V 0.758631 1.285621 + 43 (A1G)--V 0.908508 2.121994 + 44 (EG)--V 1.086582 2.015604 + 45 (EG)--V 1.086582 2.015604 + 46 (A2U)--V 1.127944 2.445665 + 47 (EU)--V 1.179069 2.151869 + 48 (EU)--V 1.179069 2.151869 + 49 (A1U)--V 1.483082 1.839570 + 50 (A2G)--V 1.483190 1.839574 + 51 (EU)--V 1.578762 1.937144 + 52 (EU)--V 1.578762 1.937144 + 53 (EG)--V 1.660578 2.023561 + 54 (EG)--V 1.660578 2.023561 + 55 (A2U)--V 1.782893 2.141539 + 56 (A1G)--V 1.789096 2.164171 + 57 (EU)--V 1.910552 2.283269 + 58 (EU)--V 1.910552 2.283269 + 59 (EG)--V 1.912821 2.290245 + 60 (EG)--V 1.912821 2.290245 + 61 (A1G)--V 2.120844 2.933373 + 62 (A2U)--V 2.162944 3.041091 + 63 (EG)--V 2.217882 3.061696 + 64 (EG)--V 2.217882 3.061696 + 65 (EU)--V 2.323909 3.267856 + 66 (EU)--V 2.323909 3.267856 + Total kinetic energy from orbitals= 5.813555160285D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H6Si2\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H, + 1,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1 + ,1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,1 + 80.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.4991 + 2192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3390741\M + P2=-581.5532721\MP3=-581.5958377\PUHF=-581.3390741\PMP2-0=-581.5532721 + \MP4SDQ=-581.6036595\CCSD=-581.6050786\CCSD(T)=-581.6110711\RMSD=4.649 + e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ + + + THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. + Job cpu time: 0 days 0 hours 1 minutes 9.7 seconds. + File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:10:59 2019. diff --git a/Ref/Molecules/g09/SiH2_1A1.out b/Ref/Molecules/g09/SiH2_1A1.out new file mode 100644 index 0000000..8d56f50 --- /dev/null +++ b/Ref/Molecules/g09/SiH2_1A1.out @@ -0,0 +1,1263 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_1A1.inp + Output=SiH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40041.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40042. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:10:59 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.52562 + A 45.67373 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.091384 0.000000 1.066015 + 3 1 0 -1.091384 0.000000 1.066015 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.525617 0.000000 + 3 H 1.525617 2.182768 0.000000 + Stoichiometry H2Si + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.133252 + 2 1 0 0.000000 1.091384 -0.932763 + 3 1 0 0.000000 -1.091384 -0.932763 + --------------------------------------------------------------------- + Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 + Leave Link 202 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.251809438826 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.251809438826 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.251809438826 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.251809438826 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 9.9545476203 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 3.41D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.738114231391 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) + (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.003948254863 + DIIS: error= 2.83D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.003948254863 IErMin= 1 ErrMin= 2.83D-02 + ErrMax= 2.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 + IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.360 Goal= None Shift= 0.000 + GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.78D-03 MaxDP=3.11D-02 OVMax= 3.04D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.010725220062 Delta-E= -0.006776965199 Rises=F Damp=T + DIIS: error= 1.41D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.010725220062 IErMin= 2 ErrMin= 1.41D-02 + ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-03 BMatP= 2.35D-02 + IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 + Coeff-Com: -0.107D+01 0.207D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.921D+00 0.192D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=3.14D-03 MaxDP=2.25D-02 DE=-6.78D-03 OVMax= 5.99D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -290.018322026253 Delta-E= -0.007596806191 Rises=F Damp=F + DIIS: error= 6.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.018322026253 IErMin= 3 ErrMin= 6.32D-04 + ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.39D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 + Coeff-Com: 0.299D+00-0.600D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.297D+00-0.596D+00 0.130D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=4.24D-04 MaxDP=4.97D-03 DE=-7.60D-03 OVMax= 2.37D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.018349625131 Delta-E= -0.000027598878 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.018349625131 IErMin= 4 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.05D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: -0.271D-01 0.567D-01-0.216D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.271D-01 0.567D-01-0.216D+00 0.119D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=6.43D-05 MaxDP=5.57D-04 DE=-2.76D-05 OVMax= 5.40D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -290.018350385720 Delta-E= -0.000000760589 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.018350385720 IErMin= 5 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01 + Coeff: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=7.90D-05 DE=-7.61D-07 OVMax= 1.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -290.018350425076 Delta-E= -0.000000039356 Rises=F Damp=F + DIIS: error= 2.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.018350425076 IErMin= 6 ErrMin= 2.58D-06 + ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01 + Coeff: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=1.26D-05 DE=-3.94D-08 OVMax= 2.30D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -290.018350426010 Delta-E= -0.000000000934 Rises=F Damp=F + DIIS: error= 3.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.018350426010 IErMin= 7 ErrMin= 3.77D-07 + ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 2.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00 + Coeff: 0.121D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=1.53D-06 DE=-9.34D-10 OVMax= 2.28D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -290.018350426020 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 5.15D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.018350426020 IErMin= 8 ErrMin= 5.15D-08 + ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-14 BMatP= 2.83D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01 + Coeff-Com: -0.347D+00 0.129D+01 + Coeff: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01 + Coeff: -0.347D+00 0.129D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=5.34D-08 MaxDP=7.27D-07 DE=-9.95D-12 OVMax= 3.68D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -290.018350426021 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.08D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.018350426021 IErMin= 9 ErrMin= 1.08D-08 + ErrMax= 1.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 4.31D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01 + Coeff-Com: 0.634D-01-0.385D+00 0.133D+01 + Coeff: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01 + Coeff: 0.634D-01-0.385D+00 0.133D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=9.86D-09 MaxDP=1.18D-07 DE=-4.55D-13 OVMax= 6.83D-08 + + SCF Done: E(ROHF) = -290.018350426 A.U. after 9 cycles + NFock= 9 Conv=0.99D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.899745657871D+02 PE=-7.115702439802D+02 EE= 1.216227801468D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 9.71D-05 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 9.71D-05 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 8 NBE= 8 NFC= 5 NFV= 0 + NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20 + Singles contribution to E2= -0.2871589085D-16 + Leave Link 801 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33363326 + LASXX= 4256 LTotXX= 4256 LenRXX= 9392 + LTotAB= 5136 MaxLAS= 23805 LenRXY= 0 + NonZer= 13648 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1474989 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33363326 + LASXX= 4256 LTotXX= 4256 LenRXX= 8068 + LTotAB= 3812 MaxLAS= 23805 LenRXY= 0 + NonZer= 12324 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1473665 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2522890225D-02 E2= -0.4566848637D-02 + alpha-beta T2 = 0.4176596270D-01 E2= -0.7919927808D-01 + beta-beta T2 = 0.2522890225D-02 E2= -0.4566848637D-02 + ANorm= 0.1023138184D+01 + E2 = -0.8833297535D-01 EUMP2 = -0.29010668340137D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29001835043D+03 E(PMP2)= -0.29010668340D+03 + Leave Link 804 at Tue Mar 26 00:11:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.23232811D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9791408D-02 conv= 1.00D-05. + RLE energy= -0.0864819083 + E3= -0.21342123D-01 EROMP3= -0.29012802552D+03 + E4(SDQ)= -0.51413163D-02 ROMP4(SDQ)= -0.29013316684D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.86442288E-01 E(Corr)= -290.10479271 + NORM(A)= 0.10220218D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.0140178D-01 conv= 1.00D-05. + RLE energy= -0.0898287286 + DE(Corr)= -0.10736771 E(CORR)= -290.12571813 Delta=-2.09D-02 + NORM(A)= 0.10239358D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8018932D-01 conv= 1.00D-05. + RLE energy= -0.0963826444 + DE(Corr)= -0.10831202 E(CORR)= -290.12666245 Delta=-9.44D-04 + NORM(A)= 0.10284908D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.3740271D-01 conv= 1.00D-05. + RLE energy= -0.1113414816 + DE(Corr)= -0.11039998 E(CORR)= -290.12875041 Delta=-2.09D-03 + NORM(A)= 0.10418174D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.7463408D-02 conv= 1.00D-05. + RLE energy= -0.1202909576 + DE(Corr)= -0.11514670 E(CORR)= -290.13349713 Delta=-4.75D-03 + NORM(A)= 0.10516468D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.3631476D-02 conv= 1.00D-05. + RLE energy= -0.1167308091 + DE(Corr)= -0.11787594 E(CORR)= -290.13622637 Delta=-2.73D-03 + NORM(A)= 0.10476638D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0042163D-03 conv= 1.00D-05. + RLE energy= -0.1168418661 + DE(Corr)= -0.11679254 E(CORR)= -290.13514297 Delta= 1.08D-03 + NORM(A)= 0.10478761D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.9448882D-04 conv= 1.00D-05. + RLE energy= -0.1168450246 + DE(Corr)= -0.11683754 E(CORR)= -290.13518797 Delta=-4.50D-05 + NORM(A)= 0.10478920D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0688107D-04 conv= 1.00D-05. + RLE energy= -0.1168358197 + DE(Corr)= -0.11683959 E(CORR)= -290.13519002 Delta=-2.05D-06 + NORM(A)= 0.10478763D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.9657991D-05 conv= 1.00D-05. + RLE energy= -0.1168356219 + DE(Corr)= -0.11683577 E(CORR)= -290.13518619 Delta= 3.83D-06 + NORM(A)= 0.10478757D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.4367900D-06 conv= 1.00D-05. + RLE energy= -0.1168357605 + DE(Corr)= -0.11683569 E(CORR)= -290.13518612 Delta= 7.29D-08 + NORM(A)= 0.10478760D+01 + CI/CC converged in 11 iterations to DelEn= 7.29D-08 Conv= 1.00D-07 ErrA1= 6.44D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.106230D+00 + Largest amplitude= 1.06D-01 + Time for triples= 1.19 seconds. + T4(CCSD)= -0.22988711D-02 + T5(CCSD)= 0.52486692D-04 + CCSD(T)= -0.29013743250D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:08 2019, MaxMem= 33554432 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) + (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003 + Alpha occ. eigenvalues -- -0.67415 -0.45362 -0.33779 + Alpha virt. eigenvalues -- 0.01024 0.15403 0.20625 0.39093 0.42413 + Alpha virt. eigenvalues -- 0.46220 0.48321 0.52475 0.53152 0.53589 + Alpha virt. eigenvalues -- 0.60761 0.65972 0.89481 1.06785 1.58721 + Alpha virt. eigenvalues -- 1.63680 1.71792 1.81282 2.17000 2.20544 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O + Eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003 + 1 1 Si 1S 1.00085 -0.26481 0.00000 0.00000 -0.00189 + 2 2S -0.00315 1.03255 0.00000 0.00000 0.00724 + 3 3S 0.00060 0.03100 0.00000 0.00000 -0.00173 + 4 4S -0.00043 -0.01565 0.00000 0.00000 0.00177 + 5 5PX 0.00000 0.00000 0.99384 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99456 0.00000 + 7 5PZ -0.00006 -0.00638 0.00000 0.00000 0.99486 + 8 6PX 0.00000 0.00000 0.02141 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01853 0.00000 + 10 6PZ -0.00003 -0.00174 0.00000 0.00000 0.01733 + 11 7PX 0.00000 0.00000 -0.00359 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000 + 13 7PZ 0.00007 0.00339 0.00000 0.00000 -0.00270 + 14 8D 0 0.00000 -0.00012 0.00000 0.00000 -0.00033 + 15 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.00052 0.00000 + 17 8D+2 -0.00001 0.00015 0.00000 0.00000 -0.00006 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00006 -0.00093 0.00000 0.00029 -0.00050 + 20 2S 0.00010 0.00384 0.00000 0.00046 -0.00083 + 21 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 + 22 3PY 0.00003 0.00030 0.00000 -0.00036 0.00032 + 23 3PZ -0.00003 -0.00029 0.00000 0.00031 -0.00049 + 24 3 H 1S -0.00006 -0.00093 0.00000 -0.00029 -0.00050 + 25 2S 0.00010 0.00384 0.00000 -0.00046 -0.00083 + 26 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 + 27 3PY -0.00003 -0.00030 0.00000 -0.00036 -0.00032 + 28 3PZ -0.00003 -0.00029 0.00000 -0.00031 -0.00049 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--V (B2)--V + Eigenvalues -- -0.67415 -0.45362 -0.33779 0.01024 0.15403 + 1 1 Si 1S 0.05490 0.00000 0.03317 0.00000 0.00000 + 2 2S -0.21925 0.00000 -0.14006 0.00000 0.00000 + 3 3S 0.42159 0.00000 0.26313 0.00000 0.00000 + 4 4S 0.28422 0.00000 0.46072 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.17366 0.00000 + 6 5PY 0.00000 -0.15318 0.00000 0.00000 -0.10175 + 7 5PZ 0.05509 0.00000 -0.16981 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.33774 0.00000 + 9 6PY 0.00000 0.33375 0.00000 0.00000 0.19195 + 10 6PZ -0.10295 0.00000 0.38803 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.76064 0.00000 + 12 7PY 0.00000 0.16944 0.00000 0.00000 1.38280 + 13 7PZ -0.01939 0.00000 0.33861 0.00000 0.00000 + 14 8D 0 0.01422 0.00000 -0.03056 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.01406 0.00000 + 16 8D-1 0.00000 -0.10778 0.00000 0.00000 0.08473 + 17 8D+2 -0.02410 0.00000 0.04113 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.22662 0.30723 -0.17169 0.00000 -0.14979 + 20 2S 0.08784 0.21780 -0.14987 0.00000 -0.98892 + 21 3PX 0.00000 0.00000 0.00000 0.00937 0.00000 + 22 3PY -0.01397 -0.00822 0.00609 0.00000 0.01238 + 23 3PZ 0.01384 0.01336 0.00012 0.00000 -0.00432 + 24 3 H 1S 0.22662 -0.30723 -0.17169 0.00000 0.14979 + 25 2S 0.08784 -0.21780 -0.14987 0.00000 0.98892 + 26 3PX 0.00000 0.00000 0.00000 0.00937 0.00000 + 27 3PY 0.01397 -0.00822 -0.00609 0.00000 0.01238 + 28 3PZ 0.01384 -0.01336 0.00012 0.00000 0.00432 + 11 12 13 14 15 + (A1)--V (A1)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.20625 0.39093 0.42413 0.46220 0.48321 + 1 1 Si 1S 0.03102 -0.05598 0.00000 -0.04879 0.00000 + 2 2S -0.15622 -0.15225 0.00000 -0.10252 0.00000 + 3 3S 0.21654 -1.32766 0.00000 -1.09660 0.00000 + 4 4S 1.85517 1.77325 0.00000 1.66577 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.31212 + 6 5PY 0.00000 0.00000 -0.22988 0.00000 0.00000 + 7 5PZ 0.07346 -0.09073 0.00000 0.23616 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.31127 + 9 6PY 0.00000 0.00000 1.01686 0.00000 0.00000 + 10 6PZ -0.15203 0.45549 0.00000 -1.02686 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.06564 + 12 7PY 0.00000 0.00000 -0.51020 0.00000 0.00000 + 13 7PZ -1.58377 -0.85436 0.00000 0.55536 0.00000 + 14 8D 0 -0.01231 -0.12486 0.00000 0.02420 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07457 + 16 8D-1 0.00000 0.00000 -0.24425 0.00000 0.00000 + 17 8D+2 0.07197 0.30754 0.00000 0.08608 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.07591 -0.26894 0.25232 0.08436 0.00000 + 20 2S -1.56150 -0.14462 -0.73346 -0.50160 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.02609 + 22 3PY 0.00399 0.00943 0.00179 -0.01243 0.00000 + 23 3PZ -0.00603 -0.01353 0.00768 -0.00901 0.00000 + 24 3 H 1S -0.07591 -0.26894 -0.25232 0.08436 0.00000 + 25 2S -1.56150 -0.14462 0.73346 -0.50160 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.02609 + 27 3PY -0.00399 -0.00943 0.00179 0.01243 0.00000 + 28 3PZ -0.00603 -0.01353 -0.00768 -0.00901 0.00000 + 16 17 18 19 20 + (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.52475 0.53152 0.53589 0.60761 0.65972 + 1 1 Si 1S 0.00611 0.00000 0.00000 0.00000 -0.05040 + 2 2S 0.01576 0.00000 0.00000 0.00000 -0.20703 + 3 3S 0.14385 0.00000 0.00000 0.00000 -1.33772 + 4 4S -0.27098 0.00000 0.00000 0.00000 3.52797 + 5 5PX 0.00000 0.00000 -0.03241 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.17279 0.00000 + 7 5PZ -0.01468 0.00000 0.00000 0.00000 -0.10033 + 8 6PX 0.00000 0.00000 0.12767 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.70564 0.00000 + 10 6PZ 0.05331 0.00000 0.00000 0.00000 0.43178 + 11 7PX 0.00000 0.00000 -0.06905 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.59464 0.00000 + 13 7PZ 0.06973 0.00000 0.00000 0.00000 -1.80640 + 14 8D 0 0.85876 0.00000 0.00000 0.00000 0.43813 + 15 8D+1 0.00000 0.00000 0.97611 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.87140 0.00000 + 17 8D+2 0.41414 0.00000 0.00000 0.00000 -0.82275 + 18 8D-2 0.00000 0.97647 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02334 0.00000 0.00000 0.30721 0.21772 + 20 2S 0.11679 0.00000 0.00000 -1.49630 -1.90786 + 21 3PX 0.00000 0.04776 -0.04177 0.00000 0.00000 + 22 3PY -0.04302 0.00000 0.00000 0.03796 0.04765 + 23 3PZ -0.04684 0.00000 0.00000 -0.06077 -0.04025 + 24 3 H 1S -0.02334 0.00000 0.00000 -0.30721 0.21772 + 25 2S 0.11679 0.00000 0.00000 1.49630 -1.90786 + 26 3PX 0.00000 -0.04776 -0.04177 0.00000 0.00000 + 27 3PY 0.04302 0.00000 0.00000 0.03796 -0.04765 + 28 3PZ -0.04684 0.00000 0.00000 0.06077 -0.04025 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V + Eigenvalues -- 0.89481 1.06785 1.58721 1.63680 1.71792 + 1 1 Si 1S -0.01897 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.06537 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.20575 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.40546 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.04297 + 6 5PY 0.00000 0.10392 0.02157 0.00000 0.00000 + 7 5PZ -0.12627 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13933 + 9 6PY 0.00000 -0.38283 -0.01422 0.00000 0.00000 + 10 6PZ 0.46412 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.15985 + 12 7PY 0.00000 0.03735 -0.13039 0.00000 0.00000 + 13 7PZ -0.24656 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.23116 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.39346 + 16 8D-1 0.00000 0.98410 0.03598 0.00000 0.00000 + 17 8D+2 0.58607 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.39915 0.00000 + 19 2 H 1S 0.94855 1.00010 0.14703 0.00000 0.00000 + 20 2S -0.71526 -0.53111 -0.12262 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.74517 0.76472 + 22 3PY 0.07206 -0.03797 0.60377 0.00000 0.00000 + 23 3PZ -0.00016 -0.09744 0.38973 0.00000 0.00000 + 24 3 H 1S 0.94855 -1.00010 -0.14703 0.00000 0.00000 + 25 2S -0.71526 0.53111 0.12262 0.00000 0.00000 + 26 3PX 0.00000 0.00000 0.00000 -0.74517 0.76472 + 27 3PY -0.07206 -0.03797 0.60377 0.00000 0.00000 + 28 3PZ -0.00016 0.09744 -0.38973 0.00000 0.00000 + 26 27 28 + (A1)--V (B2)--V (A1)--V + Eigenvalues -- 1.81282 2.17000 2.20544 + 1 1 Si 1S -0.01008 0.00000 0.02997 + 2 2S -0.01013 0.00000 -0.10120 + 3 3S -0.22757 0.00000 0.42569 + 4 4S 0.11856 0.00000 1.05273 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.15943 0.00000 + 7 5PZ 0.00236 0.00000 0.14181 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.90665 0.00000 + 10 6PZ 0.08821 0.00000 -0.80820 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.44366 0.00000 + 13 7PZ -0.21656 0.00000 -0.46696 + 14 8D 0 0.46991 0.00000 0.39567 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.99968 0.00000 + 17 8D+2 0.29398 0.00000 -0.36794 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05125 0.43259 -0.30197 + 20 2S 0.03314 0.67282 -0.72709 + 21 3PX 0.00000 0.00000 0.00000 + 22 3PY 0.35489 -0.58417 0.83778 + 23 3PZ 0.71153 0.80244 -0.45345 + 24 3 H 1S -0.05125 -0.43259 -0.30197 + 25 2S 0.03314 -0.67282 -0.72709 + 26 3PX 0.00000 0.00000 0.00000 + 27 3PY -0.35489 -0.58417 -0.83778 + 28 3PZ 0.71153 -0.80244 -0.45345 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07593 + 2 2S -0.29327 1.13390 + 3 3S 0.02427 -0.09729 0.24794 + 4 4S 0.03460 -0.14299 0.24056 0.29329 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000 + 14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000 + 23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000 + 28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 6 7 8 9 10 + 6 5PY 1.01261 + 7 5PZ 0.00000 1.02167 + 8 6PX 0.00000 0.00000 0.00046 + 9 6PY -0.03269 0.00000 0.00000 0.11173 + 10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147 + 11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000 + 13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333 + 14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333 + 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000 + 17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996 + 20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381 + 23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138 + 24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996 + 25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381 + 28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.02872 + 13 7PZ 0.00000 0.00000 0.11505 + 14 8D 0 0.00000 0.00000 -0.01062 0.00114 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000 + 20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000 + 23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000 + 25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000 + 28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01162 + 17 8D+2 0.00000 0.00227 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03311 -0.01252 0.00000 0.17523 + 20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00089 0.00059 0.00000 -0.00674 -0.00393 + 23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411 + 24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128 + 25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035 + 28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00030 + 23 3PZ 0.00000 -0.00030 0.00037 + 24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523 + 25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393 + 28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00030 + 28 3PZ 0.00000 0.00030 0.00037 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07593 + 2 2S -0.29327 1.13390 + 3 3S 0.02427 -0.09729 0.24794 + 4 4S 0.03460 -0.14299 0.24056 0.29329 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000 + 14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000 + 23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000 + 28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 6 7 8 9 10 + 6 5PY 1.01261 + 7 5PZ 0.00000 1.02167 + 8 6PX 0.00000 0.00000 0.00046 + 9 6PY -0.03269 0.00000 0.00000 0.11173 + 10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147 + 11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000 + 13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333 + 14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333 + 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000 + 17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996 + 20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381 + 23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138 + 24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996 + 25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381 + 28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.02872 + 13 7PZ 0.00000 0.00000 0.11505 + 14 8D 0 0.00000 0.00000 -0.01062 0.00114 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000 + 20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000 + 23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000 + 25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000 + 28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01162 + 17 8D+2 0.00000 0.00227 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03311 -0.01252 0.00000 0.17523 + 20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00089 0.00059 0.00000 -0.00674 -0.00393 + 23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411 + 24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128 + 25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035 + 28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00030 + 23 3PZ 0.00000 -0.00030 0.00037 + 24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523 + 25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393 + 28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00030 + 28 3PZ 0.00000 0.00030 0.00037 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15187 + 2 2S -0.15290 2.26780 + 3 3S -0.00140 -0.03604 0.49587 + 4 4S 0.00248 -0.07589 0.41057 0.58659 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.97544 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01249 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00058 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000 + 20 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000 + 23 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000 + 24 3 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000 + 25 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000 + 28 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000 + 6 7 8 9 10 + 6 5PY 2.02522 + 7 5PZ 0.00000 2.04333 + 8 6PX 0.00000 0.00000 0.00092 + 9 6PY -0.01919 0.00000 0.00000 0.22346 + 10 6PZ 0.00000 -0.03188 0.00000 0.00000 0.32293 + 11 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 12 7PY -0.00462 0.00000 0.00000 0.07177 0.00000 + 13 7PZ 0.00000 -0.00988 0.00000 0.00000 0.16936 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709 + 20 2S -0.00214 -0.00187 0.00000 0.03954 0.03571 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179 + 23 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027 + 24 3 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709 + 25 2S -0.00214 -0.00187 0.00000 0.03954 0.03571 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179 + 28 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027 + 11 12 13 14 15 + 11 7PX 0.00003 + 12 7PY 0.00000 0.05744 + 13 7PZ 0.00000 0.00000 0.23010 + 14 8D 0 0.00000 0.00000 0.00000 0.00227 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000 + 20 2S 0.00000 0.03363 0.04668 0.00059 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000 + 23 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000 + 25 2S 0.00000 0.03363 0.04668 0.00059 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000 + 28 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.02323 + 17 8D+2 0.00000 0.00455 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.02602 0.00504 0.00000 0.35045 + 20 2S 0.00890 0.00161 0.00000 0.15416 0.15526 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00027 -0.00004 0.00000 0.00000 0.00000 + 23 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000 + 24 3 H 1S 0.02602 0.00504 0.00000 -0.00042 -0.00553 + 25 2S 0.00890 0.00161 0.00000 -0.00553 -0.01222 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00027 -0.00004 0.00000 0.00006 0.00007 + 28 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00060 + 23 3PZ 0.00000 0.00000 0.00074 + 24 3 H 1S 0.00000 0.00006 0.00000 0.35045 + 25 2S 0.00000 0.00007 0.00000 0.15416 0.15526 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00060 + 28 3PZ 0.00000 0.00000 0.00074 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00216 1.00108 1.00108 0.00000 + 3 3S 0.92060 0.46030 0.46030 0.00000 + 4 4S 0.79495 0.39747 0.39747 0.00000 + 5 5PX 1.98735 0.99367 0.99367 0.00000 + 6 5PY 1.99247 0.99623 0.99623 0.00000 + 7 5PZ 1.99388 0.99694 0.99694 0.00000 + 8 6PX 0.01331 0.00665 0.00665 0.00000 + 9 6PY 0.47042 0.23521 0.23521 0.00000 + 10 6PZ 0.63013 0.31507 0.31507 0.00000 + 11 7PX -0.00065 -0.00032 -0.00032 0.00000 + 12 7PY 0.26017 0.13009 0.13009 0.00000 + 13 7PZ 0.56326 0.28163 0.28163 0.00000 + 14 8D 0 0.00726 0.00363 0.00363 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.09441 0.04720 0.04720 0.00000 + 17 8D+2 0.01800 0.00900 0.00900 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.71704 0.35852 0.35852 0.00000 + 20 2S 0.39735 0.19868 0.19868 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00528 0.00264 0.00264 0.00000 + 23 3PZ 0.00644 0.00322 0.00322 0.00000 + 24 3 H 1S 0.71704 0.35852 0.35852 0.00000 + 25 2S 0.39735 0.19868 0.19868 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00528 0.00264 0.00264 0.00000 + 28 3PZ 0.00644 0.00322 0.00322 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.079425 0.334173 0.334173 + 2 H 0.334173 0.815371 -0.023430 + 3 H 0.334173 -0.023430 0.815371 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.252228 0.000000 + 2 H -0.126114 0.000000 + 3 H -0.126114 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 50.7712 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2418 Tot= 0.2418 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1472 YY= -16.4513 ZZ= -18.6962 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.6177 YY= -0.6864 ZZ= -2.9313 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5933 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4853 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.3283 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.9067 YYYY= -43.7668 ZZZZ= -50.5346 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.8398 XXZZ= -11.0675 YYZZ= -15.8189 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.954547620303D+00 E-N=-7.115702439608D+02 KE= 2.899745657871D+02 + Symmetry A1 KE= 2.396155061055D+02 + Symmetry A2 KE= 1.216688132967D-34 + Symmetry B1 KE= 2.436952035862D+01 + Symmetry B2 KE= 2.598953932301D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.805086 92.241886 + 2 (A1)--O -6.149850 13.254765 + 3 (B1)--O -4.253384 12.184760 + 4 (B2)--O -4.251152 12.200798 + 5 (A1)--O -4.250031 12.208344 + 6 (A1)--O -0.674146 1.082868 + 7 (B2)--O -0.453619 0.793972 + 8 (A1)--O -0.337791 1.019891 + 9 (B1)--V 0.010238 0.660297 + 10 (B2)--V 0.154030 0.530963 + 11 (A1)--V 0.206255 0.745469 + 12 (A1)--V 0.390925 1.043913 + 13 (B2)--V 0.424134 1.335500 + 14 (A1)--V 0.462204 1.639999 + 15 (B1)--V 0.483206 1.994397 + 16 (A1)--V 0.524754 0.956750 + 17 (A2)--V 0.531515 0.956886 + 18 (B1)--V 0.535886 0.970100 + 19 (B2)--V 0.607612 1.354735 + 20 (A1)--V 0.659724 1.328664 + 21 (A1)--V 0.894805 1.906772 + 22 (B2)--V 1.067846 1.917597 + 23 (B2)--V 1.587214 1.937240 + 24 (A2)--V 1.636796 1.981249 + 25 (B1)--V 1.717921 2.082186 + 26 (A1)--V 1.812822 2.171149 + 27 (B2)--V 2.169996 2.903689 + 28 (A1)--V 2.205441 3.068556 + Total kinetic energy from orbitals= 2.899745657871D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\X,1,1.\H,1,1.52561 + 661,2,45.67372696\H,1,1.52561661,2,45.67372696,3,180.,0\\Version=ES64L + -G09RevD.01\State=1-A1\HF=-290.0183504\MP2=-290.1066834\MP3=-290.12802 + 55\PUHF=-290.0183504\PMP2-0=-290.1066834\MP4SDQ=-290.1331668\CCSD=-290 + .1351861\CCSD(T)=-290.1374325\RMSD=9.862e-09\PG=C02V [C2(Si1),SGV(H2)] + \\@ + + + AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, + THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, + THEY DO NOT REFER TO REALITY. + + -- ALBERT EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:09 2019. diff --git a/Ref/Molecules/g09/SiH2_3B1.out b/Ref/Molecules/g09/SiH2_3B1.out new file mode 100644 index 0000000..42e8a38 --- /dev/null +++ b/Ref/Molecules/g09/SiH2_3B1.out @@ -0,0 +1,1283 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_3B1.inp + Output=SiH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40043.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40044. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.48656 + A 59.20731 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.276995 0.000000 0.761021 + 3 1 0 -1.276995 0.000000 0.761021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.486563 0.000000 + 3 H 1.486563 2.553990 0.000000 + Stoichiometry H2Si(3) + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.095128 + 2 1 0 0.000000 1.276995 -0.665893 + 3 1 0 0.000000 -1.276995 -0.665893 + --------------------------------------------------------------------- + Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 + Leave Link 202 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.179765175726 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.179765175726 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.179765175726 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.179765175726 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 10.1744581641 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 4.50D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.663607408388 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) + (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=951976. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -289.989490548979 + DIIS: error= 2.91D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -289.989490548979 IErMin= 1 ErrMin= 2.91D-02 + ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02 + IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.252 Goal= None Shift= 0.000 + GapD= 0.252 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.93D-03 MaxDP=4.53D-02 OVMax= 3.50D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -289.997793628363 Delta-E= -0.008303079384 Rises=F Damp=T + DIIS: error= 1.47D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -289.997793628363 IErMin= 2 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-03 BMatP= 2.52D-02 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: -0.921D+00 0.192D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.785D+00 0.179D+01 + Gap= 0.232 Goal= None Shift= 0.000 + RMSDP=2.62D-03 MaxDP=2.95D-02 DE=-8.30D-03 OVMax= 2.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.008508839308 Delta-E= -0.010715210944 Rises=F Damp=F + DIIS: error= 6.39D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.008508839308 IErMin= 3 ErrMin= 6.39D-03 + ErrMax= 6.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 6.09D-03 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02 + Coeff-Com: -0.540D+00 0.104D+01 0.504D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.506D+00 0.971D+00 0.535D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=8.19D-04 MaxDP=6.94D-03 DE=-1.07D-02 OVMax= 9.31D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.009308006893 Delta-E= -0.000799167586 Rises=F Damp=F + DIIS: error= 3.64D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.009308006893 IErMin= 4 ErrMin= 3.64D-03 + ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.78D-04 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 + Coeff-Com: -0.212D-01 0.481D-01-0.114D+01 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.204D-01 0.464D-01-0.110D+01 0.207D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=8.91D-04 MaxDP=8.79D-03 DE=-7.99D-04 OVMax= 9.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -290.009741168364 Delta-E= -0.000433161471 Rises=F Damp=F + DIIS: error= 6.32D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.009741168364 IErMin= 5 ErrMin= 6.32D-04 + ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.77D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 + Coeff-Com: 0.477D-02-0.898D-02-0.114D-02-0.161D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.474D-02-0.893D-02-0.113D-02-0.160D+00 0.117D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.82D-04 MaxDP=2.16D-03 DE=-4.33D-04 OVMax= 1.58D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -290.009753167591 Delta-E= -0.000011999226 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.009753167591 IErMin= 6 ErrMin= 3.80D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 3.72D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01 + Coeff: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.58D-05 MaxDP=1.61D-04 DE=-1.20D-05 OVMax= 1.09D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -290.009753263205 Delta-E= -0.000000095614 Rises=F Damp=F + DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.009753263205 IErMin= 7 ErrMin= 1.50D-05 + ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 3.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02 + Coeff-Com: 0.104D+01 + Coeff: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02 + Coeff: 0.104D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=5.84D-06 MaxDP=7.50D-05 DE=-9.56D-08 OVMax= 4.93D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -290.009753269955 Delta-E= -0.000000006750 Rises=F Damp=F + DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.009753269955 IErMin= 8 ErrMin= 2.17D-06 + ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01 + Coeff-Com: -0.107D+00 0.112D+01 + Coeff: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01 + Coeff: -0.107D+00 0.112D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=8.15D-07 MaxDP=1.00D-05 DE=-6.75D-09 OVMax= 1.06D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -290.009753270231 Delta-E= -0.000000000276 Rises=F Damp=F + DIIS: error= 3.42D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.009753270231 IErMin= 9 ErrMin= 3.42D-07 + ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 1.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02 + Coeff-Com: -0.685D-02-0.972D-01 0.110D+01 + Coeff: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02 + Coeff: -0.685D-02-0.972D-01 0.110D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=1.14D-06 DE=-2.76D-10 OVMax= 9.30D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -290.009753270235 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 9.16D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.009753270235 IErMin=10 ErrMin= 9.16D-08 + ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 2.28D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03 + Coeff-Com: 0.262D-02-0.140D-01-0.114D+00 0.113D+01 + Coeff: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03 + Coeff: 0.262D-02-0.140D-01-0.114D+00 0.113D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=2.43D-08 MaxDP=2.28D-07 DE=-4.21D-12 OVMax= 3.09D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -290.009753270236 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.06D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.009753270236 IErMin=11 ErrMin= 2.06D-08 + ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 1.66D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04 + Coeff-Com: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01 + Coeff: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04 + Coeff: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=6.36D-09 MaxDP=5.04D-08 DE=-6.82D-13 OVMax= 7.00D-08 + + SCF Done: E(ROHF) = -290.009753270 A.U. after 11 cycles + NFock= 11 Conv=0.64D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.900114830272D+02 PE=-7.119769701983D+02 EE= 1.217812757367D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 9.60D-05 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 9.14D-05 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 7 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 + Singles contribution to E2= -0.1130148445D-02 + Leave Link 801 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363126 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 33363126 + LASXX= 2940 LTotXX= 2940 LenRXX= 5346 + LTotAB= 2406 MaxLAS= 15870 LenRXY= 0 + NonZer= 8286 LenScr= 720896 LnRSAI= 15870 + LnScr1= 720896 LExtra= 0 Total= 1463008 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6617050068D-02 E2= -0.1136697271D-01 + alpha-beta T2 = 0.2795485836D-01 E2= -0.6058072128D-01 + beta-beta T2 = 0.5015736740D-03 E2= -0.9801159260D-03 + ANorm= 0.1017898302D+01 + E2 = -0.7405795836D-01 EUMP2 = -0.29008381122860D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.29000975327D+03 E(PMP2)= -0.29008381123D+03 + Leave Link 804 at Tue Mar 26 00:11:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18489713D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5074199D-02 conv= 1.00D-05. + RLE energy= -0.0726958645 + E3= -0.17116065D-01 EROMP3= -0.29010092729D+03 + E4(SDQ)= -0.37340257D-02 ROMP4(SDQ)= -0.29010466132D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.72669837E-01 E(Corr)= -290.08242311 + NORM(A)= 0.10171611D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.7028220D-01 conv= 1.00D-05. + RLE energy= -0.0754053231 + DE(Corr)= -0.89499600E-01 E(CORR)= -290.09925287 Delta=-1.68D-02 + NORM(A)= 0.10185361D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.5139080D-01 conv= 1.00D-05. + RLE energy= -0.0794975770 + DE(Corr)= -0.90201212E-01 E(CORR)= -290.09995448 Delta=-7.02D-04 + NORM(A)= 0.10209375D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2162231D-01 conv= 1.00D-05. + RLE energy= -0.1006227245 + DE(Corr)= -0.91410152E-01 E(CORR)= -290.10116342 Delta=-1.21D-03 + NORM(A)= 0.10374070D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.3522945D-02 conv= 1.00D-05. + RLE energy= -0.1017402535 + DE(Corr)= -0.97365017E-01 E(CORR)= -290.10711829 Delta=-5.95D-03 + NORM(A)= 0.10385365D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.1322620D-02 conv= 1.00D-05. + RLE energy= -0.0960611192 + DE(Corr)= -0.97666211E-01 E(CORR)= -290.10741948 Delta=-3.01D-04 + NORM(A)= 0.10333960D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.0863046D-04 conv= 1.00D-05. + RLE energy= -0.0961702121 + DE(Corr)= -0.96114921E-01 E(CORR)= -290.10586819 Delta= 1.55D-03 + NORM(A)= 0.10335287D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.5587566D-04 conv= 1.00D-05. + RLE energy= -0.0961445230 + DE(Corr)= -0.96151819E-01 E(CORR)= -290.10590509 Delta=-3.69D-05 + NORM(A)= 0.10335010D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.2038738D-05 conv= 1.00D-05. + RLE energy= -0.0961426172 + DE(Corr)= -0.96143577E-01 E(CORR)= -290.10589685 Delta= 8.24D-06 + NORM(A)= 0.10334982D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2694160D-05 conv= 1.00D-05. + RLE energy= -0.0961428971 + DE(Corr)= -0.96142835E-01 E(CORR)= -290.10589611 Delta= 7.42D-07 + NORM(A)= 0.10334983D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.8073413D-06 conv= 1.00D-05. + RLE energy= -0.0961429402 + DE(Corr)= -0.96142912E-01 E(CORR)= -290.10589618 Delta=-7.65D-08 + NORM(A)= 0.10334984D+01 + CI/CC converged in 11 iterations to DelEn=-7.65D-08 Conv= 1.00D-07 ErrA1= 4.81D-06 Conv= 1.00D-05 + Largest amplitude= 4.47D-02 + Time for triples= 3.05 seconds. + T4(CCSD)= -0.19167576D-02 + T5(CCSD)= 0.51522692D-04 + CCSD(T)= -0.29010776142D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) + (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139 + Alpha occ. eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 + Alpha virt. eigenvalues -- 0.15285 0.15993 0.35492 0.40255 0.42467 + Alpha virt. eigenvalues -- 0.43909 0.48638 0.48651 0.48747 0.59902 + Alpha virt. eigenvalues -- 0.61797 0.90238 1.07397 1.56096 1.64162 + Alpha virt. eigenvalues -- 1.69779 1.82198 2.09354 2.26589 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139 + 1 1 Si 1S 1.00084 -0.26480 0.00000 0.00009 0.00000 + 2 2S -0.00314 1.03239 0.00000 -0.00033 0.00000 + 3 3S 0.00058 0.03109 0.00000 0.00009 0.00000 + 4 4S -0.00036 -0.01431 0.00000 0.00058 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99465 + 6 5PY 0.00000 0.00000 0.99453 0.00000 0.00000 + 7 5PZ 0.00001 0.00054 0.00000 0.99446 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01859 + 9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000 + 10 6PZ -0.00004 -0.00056 0.00000 0.01903 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00291 + 12 7PY 0.00000 0.00000 -0.00364 0.00000 0.00000 + 13 7PZ 0.00005 0.00142 0.00000 -0.00332 0.00000 + 14 8D 0 -0.00001 -0.00007 0.00000 0.00010 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 16 8D-1 0.00000 0.00000 0.00039 0.00000 0.00000 + 17 8D+2 -0.00003 -0.00021 0.00000 -0.00010 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00007 -0.00094 0.00096 -0.00054 0.00000 + 20 2S 0.00007 0.00286 0.00114 -0.00060 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00004 0.00015 -0.00083 0.00045 0.00000 + 23 3PZ -0.00003 -0.00021 0.00049 -0.00029 0.00000 + 24 3 H 1S -0.00007 -0.00094 -0.00096 -0.00054 0.00000 + 25 2S 0.00007 0.00286 -0.00114 -0.00060 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY -0.00004 -0.00015 -0.00083 -0.00045 0.00000 + 28 3PZ -0.00003 -0.00021 -0.00049 -0.00029 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 0.15285 + 1 1 Si 1S 0.05198 0.00000 0.03565 0.00000 0.02624 + 2 2S -0.20949 0.00000 -0.15005 0.00000 -0.15114 + 3 3S 0.38975 0.00000 0.28044 0.00000 0.13927 + 4 4S 0.24127 0.00000 0.49504 0.00000 1.67716 + 5 5PX 0.00000 0.00000 0.00000 -0.21624 0.00000 + 6 5PY 0.00000 -0.16275 0.00000 0.00000 0.00000 + 7 5PZ 0.06238 0.00000 -0.18133 0.00000 0.06788 + 8 6PX 0.00000 0.00000 0.00000 0.52813 0.00000 + 9 6PY 0.00000 0.34420 0.00000 0.00000 0.00000 + 10 6PZ -0.12332 0.00000 0.44266 0.00000 -0.12041 + 11 7PX 0.00000 0.00000 0.00000 0.59397 0.00000 + 12 7PY 0.00000 0.15082 0.00000 0.00000 0.00000 + 13 7PZ -0.06004 0.00000 0.32942 0.00000 -1.15273 + 14 8D 0 -0.00975 0.00000 0.04085 0.00000 0.01843 + 15 8D+1 0.00000 0.00000 0.00000 0.04627 0.00000 + 16 8D-1 0.00000 -0.08191 0.00000 0.00000 0.00000 + 17 8D+2 -0.03865 0.00000 0.08491 0.00000 0.11022 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.25126 0.31354 -0.13913 0.00000 -0.13676 + 20 2S 0.10093 0.18389 -0.16178 0.00000 -1.24602 + 21 3PX 0.00000 0.00000 0.00000 0.01274 0.00000 + 22 3PY -0.01957 -0.01328 0.00429 0.00000 -0.00168 + 23 3PZ 0.00965 0.01127 0.00682 0.00000 -0.01241 + 24 3 H 1S 0.25126 -0.31354 -0.13913 0.00000 -0.13676 + 25 2S 0.10093 -0.18389 -0.16178 0.00000 -1.24602 + 26 3PX 0.00000 0.00000 0.00000 0.01274 0.00000 + 27 3PY 0.01957 -0.01328 -0.00429 0.00000 0.00168 + 28 3PZ 0.00965 -0.01127 0.00682 0.00000 -0.01241 + 11 12 13 14 15 + (B2)--V (A1)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.15993 0.35492 0.40255 0.42467 0.43909 + 1 1 Si 1S 0.00000 0.06455 0.00000 -0.03471 0.00000 + 2 2S 0.00000 0.12041 0.00000 -0.08194 0.00000 + 3 3S 0.00000 1.41223 0.00000 -0.79975 0.00000 + 4 4S 0.00000 -1.34365 0.00000 1.35390 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.28062 + 6 5PY -0.08286 0.00000 -0.22489 0.00000 0.00000 + 7 5PZ 0.00000 0.04913 0.00000 0.25388 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.24347 + 9 6PY 0.14664 0.00000 1.00036 0.00000 0.00000 + 10 6PZ 0.00000 -0.25548 0.00000 -1.11611 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.16429 + 12 7PY 1.83085 0.00000 -0.42963 0.00000 0.00000 + 13 7PZ 0.00000 0.31525 0.00000 0.78906 0.00000 + 14 8D 0 0.00000 -0.06487 0.00000 -0.06179 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.11006 + 16 8D-1 0.10796 0.00000 -0.19637 0.00000 0.00000 + 17 8D+2 0.00000 -0.30600 0.00000 0.00734 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.11988 0.26200 0.25715 0.08668 0.00000 + 20 2S -1.30172 -0.25997 -0.73998 -0.47186 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.01936 + 22 3PY 0.01586 -0.00232 -0.00079 -0.00913 0.00000 + 23 3PZ 0.00419 0.00994 0.00795 -0.01575 0.00000 + 24 3 H 1S 0.11988 0.26200 -0.25715 0.08668 0.00000 + 25 2S 1.30172 -0.25997 0.73998 -0.47186 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.01936 + 27 3PY 0.01586 0.00232 -0.00079 0.00913 0.00000 + 28 3PZ -0.00419 0.00994 -0.00795 -0.01575 0.00000 + 16 17 18 19 20 + (A2)--V (A1)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.48638 0.48651 0.48747 0.59902 0.61797 + 1 1 Si 1S 0.00000 -0.00035 0.00000 0.00000 -0.05224 + 2 2S 0.00000 0.00972 0.00000 0.00000 -0.17776 + 3 3S 0.00000 0.01442 0.00000 0.00000 -1.30733 + 4 4S 0.00000 -0.08389 0.00000 0.00000 3.36469 + 5 5PX 0.00000 0.00000 0.03606 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.15570 0.00000 + 7 5PZ 0.00000 0.01706 0.00000 0.00000 -0.10223 + 8 6PX 0.00000 0.00000 -0.14410 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.63215 0.00000 + 10 6PZ 0.00000 -0.07083 0.00000 0.00000 0.41649 + 11 7PX 0.00000 0.00000 0.10309 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 2.03711 0.00000 + 13 7PZ 0.00000 0.09618 0.00000 0.00000 -1.28378 + 14 8D 0 0.00000 0.96797 0.00000 0.00000 -0.10122 + 15 8D+1 0.00000 0.00000 0.97994 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.96819 0.00000 + 17 8D+2 0.00000 -0.13420 0.00000 0.00000 -0.85987 + 18 8D-2 0.96652 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.02731 0.00000 0.25730 0.26789 + 20 2S 0.00000 0.03131 0.00000 -1.71375 -1.79771 + 21 3PX 0.05420 0.00000 -0.03738 0.00000 0.00000 + 22 3PY 0.00000 -0.02359 0.00000 0.05649 0.06549 + 23 3PZ 0.00000 -0.03494 0.00000 -0.05618 -0.01848 + 24 3 H 1S 0.00000 0.02731 0.00000 -0.25730 0.26789 + 25 2S 0.00000 0.03131 0.00000 1.71375 -1.79771 + 26 3PX -0.05420 0.00000 -0.03738 0.00000 0.00000 + 27 3PY 0.00000 0.02359 0.00000 0.05649 -0.06549 + 28 3PZ 0.00000 -0.03494 0.00000 0.05618 -0.01848 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (B1)--V (A2)--V + Eigenvalues -- 0.90238 1.07397 1.56096 1.64162 1.69779 + 1 1 Si 1S -0.02089 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.08070 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.21382 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.20782 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.04780 0.00000 + 6 5PY 0.00000 0.14114 0.00968 0.00000 0.00000 + 7 5PZ -0.09993 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.16849 0.00000 + 9 6PY 0.00000 -0.51163 -0.04475 0.00000 0.00000 + 10 6PZ 0.38629 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.14740 0.00000 + 12 7PY 0.00000 0.00693 -0.13822 0.00000 0.00000 + 13 7PZ -0.09994 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.08252 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.30236 0.00000 + 16 8D-1 0.00000 0.83090 -0.35179 0.00000 0.00000 + 17 8D+2 0.80003 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.51161 + 19 2 H 1S 0.95712 1.00627 -0.18356 0.00000 0.00000 + 20 2S -0.56907 -0.52430 0.17126 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.75165 0.77145 + 22 3PY 0.00511 0.13306 0.32829 0.00000 0.00000 + 23 3PZ -0.05496 0.02403 0.65003 0.00000 0.00000 + 24 3 H 1S 0.95712 -1.00627 0.18356 0.00000 0.00000 + 25 2S -0.56907 0.52430 -0.17126 0.00000 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.75165 -0.77145 + 27 3PY -0.00511 0.13306 0.32829 0.00000 0.00000 + 28 3PZ -0.05496 -0.02403 -0.65003 0.00000 0.00000 + 26 27 28 + (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.82198 2.09354 2.26589 + 1 1 Si 1S -0.00046 0.03404 0.00000 + 2 2S -0.00192 -0.07142 0.00000 + 3 3S -0.00617 0.58444 0.00000 + 4 4S 0.18106 0.89887 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.19537 + 7 5PZ 0.04080 0.09124 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.21892 + 10 6PZ -0.15739 -0.60608 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.52826 + 13 7PZ -0.19474 -0.22598 0.00000 + 14 8D 0 0.45817 -0.15776 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -1.01004 + 17 8D+2 0.27011 -0.65520 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.11424 -0.29513 -0.56339 + 20 2S -0.17616 -0.69180 -0.70864 + 21 3PX 0.00000 0.00000 0.00000 + 22 3PY 0.46689 0.76294 0.92042 + 23 3PZ 0.64469 -0.57009 -0.46331 + 24 3 H 1S 0.11424 -0.29513 0.56339 + 25 2S -0.17616 -0.69180 0.70864 + 26 3PX 0.00000 0.00000 0.00000 + 27 3PY -0.46689 -0.76294 0.92042 + 28 3PZ 0.64469 -0.57009 0.46331 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07578 + 2 2S -0.29276 1.13224 + 3 3S 0.02261 -0.09164 0.23152 + 4 4S 0.03362 -0.13960 0.23242 0.30348 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.03609 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00327 0.01437 -0.02643 -0.07415 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09571 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00948 -0.04117 0.07606 0.18940 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13134 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00829 -0.03539 0.06903 0.14857 0.00000 + 14 8D 0 0.00096 -0.00416 0.00766 0.01787 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00990 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00104 -0.00486 0.00874 0.03271 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000 + 20 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275 + 22 3PY -0.00086 0.00361 -0.00642 -0.00260 0.00000 + 23 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000 + 24 3 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000 + 25 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275 + 27 3PY 0.00086 -0.00361 0.00642 0.00260 0.00000 + 28 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000 + 6 7 8 9 10 + 6 5PY 1.01558 + 7 5PZ 0.00000 1.02572 + 8 6PX 0.00000 0.00000 0.27927 + 9 6PY -0.03788 0.00000 0.00000 0.11881 + 10 6PZ 0.00000 -0.06904 0.00000 0.00000 0.21152 + 11 7PX 0.00000 0.00000 0.31364 0.00000 0.00000 + 12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000 + 13 7PZ 0.00000 -0.06678 0.00000 0.00000 0.15316 + 14 8D 0 0.00000 -0.00792 0.00000 0.00000 0.01929 + 15 8D+1 0.00000 0.00000 0.02444 0.00000 0.00000 + 16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000 + 17 8D+2 0.00000 -0.01791 0.00000 0.00000 0.04235 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05007 0.04036 0.00000 0.10794 -0.09258 + 20 2S -0.02880 0.03503 0.00000 0.06332 -0.08407 + 21 3PX 0.00000 0.00000 0.00673 0.00000 0.00000 + 22 3PY 0.00134 -0.00155 0.00000 -0.00459 0.00432 + 23 3PZ -0.00135 -0.00092 0.00000 0.00389 0.00182 + 24 3 H 1S 0.05007 0.04036 0.00000 -0.10794 -0.09258 + 25 2S 0.02880 0.03503 0.00000 -0.06332 -0.08407 + 26 3PX 0.00000 0.00000 0.00673 0.00000 0.00000 + 27 3PY 0.00134 0.00155 0.00000 -0.00459 -0.00432 + 28 3PZ 0.00135 -0.00092 0.00000 -0.00389 0.00182 + 11 12 13 14 15 + 11 7PX 0.35281 + 12 7PY 0.00000 0.02276 + 13 7PZ 0.00000 0.00000 0.11213 + 14 8D 0 0.00000 0.00000 0.01404 0.00176 + 15 8D+1 0.02749 0.00000 0.00000 0.00000 0.00214 + 16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.03029 0.00385 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04728 -0.06092 -0.00813 0.00000 + 20 2S 0.00000 0.02773 -0.05935 -0.00759 0.00000 + 21 3PX 0.00757 0.00000 0.00000 0.00000 0.00059 + 22 3PY 0.00000 -0.00200 0.00259 0.00037 0.00000 + 23 3PZ 0.00000 0.00170 0.00167 0.00018 0.00000 + 24 3 H 1S 0.00000 -0.04728 -0.06092 -0.00813 0.00000 + 25 2S 0.00000 -0.02773 -0.05935 -0.00759 0.00000 + 26 3PX 0.00757 0.00000 0.00000 0.00000 0.00059 + 27 3PY 0.00000 -0.00200 -0.00259 -0.00037 0.00000 + 28 3PZ 0.00000 -0.00170 0.00167 0.00018 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00671 + 17 8D+2 0.00000 0.00870 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02568 -0.02153 0.00000 0.18080 + 20 2S -0.01506 -0.01764 0.00000 0.10552 0.07018 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00109 0.00112 0.00000 -0.00968 -0.00511 + 23 3PZ -0.00092 0.00021 0.00000 0.00501 0.00194 + 24 3 H 1S 0.02568 -0.02153 0.00000 -0.01582 -0.00979 + 25 2S 0.01506 -0.01764 0.00000 -0.00979 0.00255 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00109 -0.00112 0.00000 0.00135 0.00023 + 28 3PZ 0.00092 0.00021 0.00000 -0.00206 -0.00220 + 21 22 23 24 25 + 21 3PX 0.00016 + 22 3PY 0.00000 0.00058 + 23 3PZ 0.00000 -0.00031 0.00027 + 24 3 H 1S 0.00000 -0.00135 -0.00206 0.18080 + 25 2S 0.00000 -0.00023 -0.00220 0.10552 0.07018 + 26 3PX 0.00016 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00022 0.00001 0.00968 0.00511 + 28 3PZ 0.00000 -0.00001 0.00001 0.00501 0.00194 + 26 27 28 + 26 3PX 0.00016 + 27 3PY 0.00000 0.00058 + 28 3PZ 0.00000 0.00031 0.00027 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07450 + 2 2S -0.28741 1.10972 + 3 3S 0.01261 -0.04956 0.15287 + 4 4S 0.01597 -0.06532 0.09359 0.05841 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98933 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00320 -0.01284 0.02442 0.01561 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01849 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00630 0.02525 -0.04808 -0.02973 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00289 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00345 0.01404 -0.02336 -0.01451 0.00000 + 14 8D 0 -0.00049 0.00197 -0.00380 -0.00235 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00199 0.00788 -0.01507 -0.00932 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000 + 20 2S 0.00456 -0.01819 0.03943 0.02431 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00102 0.00426 -0.00762 -0.00472 0.00000 + 23 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000 + 24 3 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000 + 25 2S 0.00456 -0.01819 0.03943 0.02431 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00102 -0.00426 0.00762 0.00472 0.00000 + 28 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000 + 6 7 8 9 10 + 6 5PY 1.01558 + 7 5PZ 0.00000 0.99283 + 8 6PX 0.00000 0.00000 0.00035 + 9 6PY -0.03788 0.00000 0.00000 0.11881 + 10 6PZ 0.00000 0.01123 0.00000 0.00000 0.01557 + 11 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000 + 13 7PZ 0.00000 -0.00704 0.00000 0.00000 0.00734 + 14 8D 0 0.00000 -0.00051 0.00000 0.00000 0.00120 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000 + 17 8D+2 0.00000 -0.00251 0.00000 0.00000 0.00477 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05007 0.01514 0.00000 0.10794 -0.03100 + 20 2S -0.02880 0.00570 0.00000 0.06332 -0.01246 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00134 -0.00077 0.00000 -0.00459 0.00242 + 23 3PZ -0.00135 0.00032 0.00000 0.00389 -0.00120 + 24 3 H 1S 0.05007 0.01514 0.00000 -0.10794 -0.03100 + 25 2S 0.02880 0.00570 0.00000 -0.06332 -0.01246 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00134 0.00077 0.00000 -0.00459 -0.00242 + 28 3PZ 0.00135 0.00032 0.00000 -0.00389 -0.00120 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.02276 + 13 7PZ 0.00000 0.00000 0.00362 + 14 8D 0 0.00000 0.00000 0.00058 0.00010 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00232 0.00038 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04728 -0.01508 -0.00245 0.00000 + 20 2S 0.00000 0.02773 -0.00605 -0.00098 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00200 0.00117 0.00019 0.00000 + 23 3PZ 0.00000 0.00170 -0.00058 -0.00009 0.00000 + 24 3 H 1S 0.00000 -0.04728 -0.01508 -0.00245 0.00000 + 25 2S 0.00000 -0.02773 -0.00605 -0.00098 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00200 -0.00117 -0.00019 0.00000 + 28 3PZ 0.00000 -0.00170 -0.00058 -0.00009 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00671 + 17 8D+2 0.00000 0.00149 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02568 -0.00971 0.00000 0.16144 + 20 2S -0.01506 -0.00390 0.00000 0.08302 0.04401 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00109 0.00076 0.00000 -0.00908 -0.00442 + 23 3PZ -0.00092 -0.00037 0.00000 0.00596 0.00305 + 24 3 H 1S 0.02568 -0.00971 0.00000 -0.03518 -0.03230 + 25 2S 0.01506 -0.00390 0.00000 -0.03230 -0.02362 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00109 -0.00076 0.00000 0.00075 -0.00047 + 28 3PZ 0.00092 -0.00037 0.00000 -0.00111 -0.00110 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00056 + 23 3PZ 0.00000 -0.00034 0.00022 + 24 3 H 1S 0.00000 -0.00075 -0.00111 0.16144 + 25 2S 0.00000 0.00047 -0.00110 0.08302 0.04401 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00021 0.00004 0.00908 0.00442 + 28 3PZ 0.00000 -0.00004 -0.00003 0.00596 0.00305 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00056 + 28 3PZ 0.00000 0.00034 0.00022 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15028 + 2 2S -0.15123 2.24196 + 3 3S -0.00102 -0.02615 0.38439 + 4 4S 0.00177 -0.05438 0.27820 0.36189 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02541 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02266 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01082 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000 + 20 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000 + 23 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000 + 24 3 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000 + 25 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 27 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000 + 28 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000 + 6 7 8 9 10 + 6 5PY 2.03117 + 7 5PZ 0.00000 2.01855 + 8 6PX 0.00000 0.00000 0.27962 + 9 6PY -0.02223 0.00000 0.00000 0.23762 + 10 6PZ 0.00000 -0.01697 0.00000 0.00000 0.22709 + 11 7PX 0.00000 0.00000 0.19915 0.00000 0.00000 + 12 7PY -0.00454 0.00000 0.00000 0.06585 0.00000 + 13 7PZ 0.00000 -0.00595 0.00000 0.00000 0.10193 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500 + 20 2S -0.00230 -0.00097 0.00000 0.04179 0.01898 + 21 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 + 22 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145 + 23 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001 + 24 3 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500 + 25 2S -0.00230 -0.00097 0.00000 0.04179 0.01898 + 26 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 + 27 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145 + 28 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001 + 11 12 13 14 15 + 11 7PX 0.35282 + 12 7PY 0.00000 0.04552 + 13 7PZ 0.00000 0.00000 0.11575 + 14 8D 0 0.00000 0.00000 0.00000 0.00186 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00214 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000 + 20 2S 0.00000 0.03021 0.02123 0.00020 0.00000 + 21 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010 + 22 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000 + 23 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000 + 24 3 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000 + 25 2S 0.00000 0.03021 0.02123 0.00020 0.00000 + 26 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010 + 27 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000 + 28 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01342 + 17 8D+2 0.00000 0.01020 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01819 0.00928 0.00000 0.34224 + 20 2S 0.00494 0.00296 0.00000 0.12912 0.11420 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00049 0.00009 0.00000 0.00000 0.00000 + 23 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000 + 24 3 H 1S 0.01819 0.00928 0.00000 -0.00019 -0.00297 + 25 2S 0.00494 0.00296 0.00000 -0.00297 -0.00509 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00049 0.00009 0.00000 0.00001 -0.00001 + 28 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00016 + 22 3PY 0.00000 0.00114 + 23 3PZ 0.00000 0.00000 0.00049 + 24 3 H 1S 0.00000 0.00001 0.00000 0.34224 + 25 2S 0.00000 -0.00001 0.00000 0.12912 0.11420 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00016 + 27 3PY 0.00000 0.00114 + 28 3PZ 0.00000 0.00000 0.00049 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00006 1.00003 1.00003 -0.00001 + 2 2S 2.00055 1.00091 0.99964 0.00127 + 3 3S 0.75872 0.44122 0.31750 0.12372 + 4 4S 0.58345 0.38949 0.19396 0.19552 + 5 5PX 1.99188 0.99736 0.99452 0.00284 + 6 5PY 1.99303 0.99651 0.99651 0.00000 + 7 5PZ 1.99146 0.99680 0.99466 0.00213 + 8 6PX 0.45806 0.45232 0.00574 0.44659 + 9 6PY 0.51869 0.25934 0.25934 0.00000 + 10 6PZ 0.40295 0.36098 0.04197 0.31901 + 11 7PX 0.54362 0.54388 -0.00026 0.54414 + 12 7PY 0.24196 0.12098 0.12098 0.00000 + 13 7PZ 0.29065 0.27187 0.01878 0.25309 + 14 8D 0 0.00314 0.00276 0.00039 0.00237 + 15 8D+1 0.00194 0.00194 0.00000 0.00194 + 16 8D-1 0.06048 0.03024 0.03024 0.00000 + 17 8D+2 0.03493 0.02637 0.00856 0.01781 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.70028 0.36569 0.33460 0.03109 + 20 2S 0.34688 0.17880 0.16808 0.01072 + 21 3PX 0.00225 0.00225 0.00000 0.00225 + 22 3PY 0.00872 0.00440 0.00432 0.00008 + 23 3PZ 0.00408 0.00236 0.00172 0.00064 + 24 3 H 1S 0.70028 0.36569 0.33460 0.03109 + 25 2S 0.34688 0.17880 0.16808 0.01072 + 26 3PX 0.00225 0.00225 0.00000 0.00225 + 27 3PY 0.00872 0.00440 0.00432 0.00008 + 28 3PZ 0.00408 0.00236 0.00172 0.00064 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.161598 0.356984 0.356984 + 2 H 0.356984 0.716469 -0.011235 + 3 H 0.356984 -0.011235 0.716469 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 1.993348 -0.041461 -0.041461 + 2 H -0.041461 0.076586 0.009661 + 3 H -0.041461 0.009661 0.076586 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.124435 1.910427 + 2 H -0.062218 0.044787 + 3 H -0.062218 0.044787 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 50.1861 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2477 Tot= 0.2477 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.5372 YY= -15.3703 ZZ= -15.0612 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8810 YY= 0.2859 ZZ= 0.5950 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2011 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4673 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.7053 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -32.2927 YYYY= -44.2836 ZZZZ= -32.0871 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.1051 XXZZ= -10.8253 YYZZ= -12.4336 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.017445816410D+01 E-N=-7.119769702735D+02 KE= 2.900114830272D+02 + Symmetry A1 KE= 2.386044926003D+02 + Symmetry A2 KE= 2.806707041508D-34 + Symmetry B1 KE= 2.534742176783D+01 + Symmetry B2 KE= 2.605956865914D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.800416 92.240949 + 2 (A1)--O -6.151515 13.252117 + 3 (B2)--O -4.262481 12.199962 + 4 (A1)--O -4.259428 12.198558 + 5 (B1)--O -4.251390 12.203071 + 6 (A1)--O -0.727982 1.048502 + 7 (B2)--O -0.513058 0.829823 + 8 (A1)--O -0.388843 1.124239 + 9 (B1)--O -0.303357 0.941280 + 10 (A1)--V 0.152847 0.698022 + 11 (B2)--V 0.159935 0.485527 + 12 (A1)--V 0.354921 1.103585 + 13 (B2)--V 0.402547 1.287921 + 14 (A1)--V 0.424670 1.611245 + 15 (B1)--V 0.439091 1.690825 + 16 (A2)--V 0.486376 0.955888 + 17 (A1)--V 0.486515 0.961633 + 18 (B1)--V 0.487470 0.974471 + 19 (B2)--V 0.599025 1.316779 + 20 (A1)--V 0.617966 1.341568 + 21 (A1)--V 0.902378 1.873781 + 22 (B2)--V 1.073971 2.068987 + 23 (B2)--V 1.560962 1.944954 + 24 (B1)--V 1.641620 2.034086 + 25 (A2)--V 1.697795 2.069228 + 26 (A1)--V 1.821983 2.212485 + 27 (A1)--V 2.093538 2.862083 + 28 (B2)--V 2.265886 3.208257 + Total kinetic energy from orbitals= 2.920770011643D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 1.03059 -457.95769 -163.41069 -152.75824 + 2 H(1) 0.01803 40.29226 14.37728 13.44005 + 3 H(1) 0.01803 40.29226 14.37728 13.44005 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.055822 -1.387489 0.331667 + 2 Atom -0.006701 0.012319 -0.005618 + 3 Atom -0.006701 0.012319 -0.005618 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.028006 + 3 Atom 0.000000 0.000000 0.028006 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3875 147.190 52.521 49.097 0.0000 1.0000 0.0000 + 1 Si(29) Bbb 0.3317 -35.185 -12.555 -11.736 0.0000 0.0000 1.0000 + Bcc 1.0558 -112.006 -39.966 -37.361 1.0000 0.0000 0.0000 + + Baa -0.0261 -13.902 -4.961 -4.637 0.0000 0.5895 0.8078 + 2 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000 + Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 -0.5895 + + Baa -0.0261 -13.902 -4.961 -4.637 0.0000 -0.5895 0.8078 + 3 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000 + Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 0.5895 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1(3)\LOOS\26-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.48 + 656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES + 64L-G09RevD.01\State=3-B1\HF=-290.0097533\MP2=-290.0838112\MP3=-290.10 + 09273\PUHF=-290.0097533\PMP2-0=-290.0838112\MP4SDQ=-290.1046613\CCSD=- + 290.1058962\CCSD(T)=-290.1077614\RMSD=6.356e-09\PG=C02V [C2(Si1),SGV(H + 2)]\\@ + + + I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. + -- LINUS OF PEANUTS + Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:22 2019. diff --git a/Ref/Molecules/g09/SiH3.out b/Ref/Molecules/g09/SiH3.out new file mode 100644 index 0000000..85f4833 --- /dev/null +++ b/Ref/Molecules/g09/SiH3.out @@ -0,0 +1,1480 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH3.inp + Output=SiH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40045.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40046. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:22 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Si + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.48481 + BETA 107.8909 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 28 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.413007 0.000000 -0.456141 + 3 1 0 -0.706504 -1.223700 -0.456141 + 4 1 0 -0.706504 1.223700 -0.456141 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 Si 0.000000 + 2 H 1.484808 0.000000 + 3 H 1.484808 2.447400 0.000000 + 4 H 1.484808 2.447400 2.447400 0.000000 + Stoichiometry H3Si(2) + Framework group C3V[C3(Si),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.080495 + 2 1 0 0.000000 1.413007 -0.375646 + 3 1 0 1.223700 -0.706504 -0.375646 + 4 1 0 -1.223700 -0.706504 -0.375646 + --------------------------------------------------------------------- + Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 + Leave Link 202 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 65 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.152114449914 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.152114449914 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.152114449914 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.152114449914 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.670196653469 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.670196653469 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.670196653469 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of A' symmetry. + There are 11 symmetry adapted cartesian basis functions of A" symmetry. + There are 22 symmetry adapted basis functions of A' symmetry. + There are 11 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 92 primitive gaussians, 34 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 15.6172260609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 33 RedAO= T EigKep= 2.36D-02 NBF= 22 11 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 + Leave Link 302 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -290.343523312241 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state of the initial guess is 2-A1. + Leave Link 401 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1035203. + IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450 + LenX= 33369450 LenY= 33367853 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.601797704543 + DIIS: error= 3.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.601797704543 IErMin= 1 ErrMin= 3.46D-02 + ErrMax= 3.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 2.82D-02 + IDIUse=3 WtCom= 6.54D-01 WtEn= 3.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.276 Goal= None Shift= 0.000 + GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.22D-03 MaxDP=6.94D-02 OVMax= 7.80D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.611294604153 Delta-E= -0.009496899610 Rises=F Damp=T + DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.611294604153 IErMin= 2 ErrMin= 1.77D-02 + ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-03 BMatP= 2.82D-02 + IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 + Coeff-Com: -0.997D+00 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.820D+00 0.182D+01 + Gap= 0.258 Goal= None Shift= 0.000 + RMSDP=2.77D-03 MaxDP=3.04D-02 DE=-9.50D-03 OVMax= 2.70D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.622711580518 Delta-E= -0.011416976365 Rises=F Damp=F + DIIS: error= 6.71D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.622711580518 IErMin= 3 ErrMin= 6.71D-03 + ErrMax= 6.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 7.37D-03 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.71D-02 + Coeff-Com: -0.489D+00 0.915D+00 0.574D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.456D+00 0.854D+00 0.602D+00 + Gap= 0.259 Goal= None Shift= 0.000 + RMSDP=1.50D-03 MaxDP=3.17D-02 DE=-1.14D-02 OVMax= 2.19D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.623354122983 Delta-E= -0.000642542465 Rises=F Damp=F + DIIS: error= 3.39D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.623354122983 IErMin= 4 ErrMin= 3.39D-03 + ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 3.79D-04 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 + Coeff-Com: -0.199D-01 0.457D-01-0.882D+00 0.186D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.193D-01 0.441D-01-0.852D+00 0.183D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.04D-03 MaxDP=2.10D-02 DE=-6.43D-04 OVMax= 1.97D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -290.623613289939 Delta-E= -0.000259166956 Rises=F Damp=F + DIIS: error= 5.92D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.623613289939 IErMin= 5 ErrMin= 5.92D-04 + ErrMax= 5.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.64D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 + Coeff-Com: 0.639D-02-0.116D-01-0.784D-01-0.343D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.635D-02-0.116D-01-0.780D-01-0.341D-01 0.112D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=2.25D-04 MaxDP=4.09D-03 DE=-2.59D-04 OVMax= 4.24D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -290.623621790695 Delta-E= -0.000008500756 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.623621790695 IErMin= 6 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01 + Coeff: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=4.82D-04 DE=-8.50D-06 OVMax= 1.58D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -290.623621835061 Delta-E= -0.000000044366 Rises=F Damp=F + DIIS: error= 1.45D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.623621835061 IErMin= 7 ErrMin= 1.45D-05 + ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 1.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02 + Coeff-Com: 0.105D+01 + Coeff: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02 + Coeff: 0.105D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=6.99D-06 MaxDP=1.02D-04 DE=-4.44D-08 OVMax= 1.25D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -290.623621841995 Delta-E= -0.000000006934 Rises=F Damp=F + DIIS: error= 1.46D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.623621841995 IErMin= 8 ErrMin= 1.46D-06 + ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 2.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01 + Coeff-Com: -0.238D+00 0.124D+01 + Coeff: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01 + Coeff: -0.238D+00 0.124D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=7.55D-07 MaxDP=1.94D-05 DE=-6.93D-09 OVMax= 8.77D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -290.623621842062 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.623621842062 IErMin= 9 ErrMin= 1.46D-07 + ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 3.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02 + Coeff-Com: 0.293D-01-0.202D+00 0.117D+01 + Coeff: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02 + Coeff: 0.293D-01-0.202D+00 0.117D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=4.63D-08 MaxDP=7.63D-07 DE=-6.71D-11 OVMax= 9.75D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.623621842063 IErMin=10 ErrMin= 1.35D-08 + ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-15 BMatP= 3.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03 + Coeff-Com: 0.505D-02-0.277D-01-0.339D-01 0.106D+01 + Coeff: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03 + Coeff: 0.505D-02-0.277D-01-0.339D-01 0.106D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=2.75D-07 DE=-6.82D-13 OVMax= 1.07D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.30D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.623621842063 IErMin=11 ErrMin= 1.30D-09 + ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-17 BMatP= 3.93D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04 + Coeff-Com: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01 + Coeff: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04 + Coeff: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=9.70D-10 MaxDP=9.21D-09 DE=-5.68D-13 OVMax= 5.63D-09 + + SCF Done: E(ROHF) = -290.623621842 A.U. after 11 cycles + NFock= 11 Conv=0.97D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 2.906118241647D+02 PE=-7.240870581643D+02 EE= 1.272343860967D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 9.38D-05 + Largest valence mixing into a core orbital is 2.09D-04 + Largest core mixing into a valence orbital is 9.25D-05 + Range of M.O.s used for correlation: 6 33 + NBasis= 33 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25 + Singles contribution to E2= -0.9342172983D-03 + Leave Link 801 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33355458 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 54096 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1536866 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33355458 + LASXX= 14686 LTotXX= 14686 LenRXX= 26971 + LTotAB= 12285 MaxLAS= 40572 LenRXY= 0 + NonZer= 41657 LenScr= 720896 LnRSAI= 40572 + LnScr1= 720896 LExtra= 0 Total= 1509335 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4721583631D-02 E2= -0.8567211669D-02 + alpha-beta T2 = 0.3614534237D-01 E2= -0.8314438151D-01 + beta-beta T2 = 0.1496284987D-02 E2= -0.2963203699D-02 + ANorm= 0.1021364940D+01 + E2 = -0.9560901417D-01 EUMP2 = -0.29071923085624D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.29062362184D+03 E(PMP2)= -0.29071923086D+03 + Leave Link 804 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=983723. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.22876261D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9068359D-02 conv= 1.00D-05. + RLE energy= -0.0939451137 + E3= -0.21192736D-01 EROMP3= -0.29074042359D+03 + E4(SDQ)= -0.44355554D-02 ROMP4(SDQ)= -0.29074485915D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.93915251E-01 E(Corr)= -290.71753709 + NORM(A)= 0.10205280D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0768261D-01 conv= 1.00D-05. + RLE energy= -0.0979950095 + DE(Corr)= -0.11478120 E(CORR)= -290.73840304 Delta=-2.09D-02 + NORM(A)= 0.10224189D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7931827D-01 conv= 1.00D-05. + RLE energy= -0.1027584830 + DE(Corr)= -0.11579791 E(CORR)= -290.73941975 Delta=-1.02D-03 + NORM(A)= 0.10249801D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4445657D-01 conv= 1.00D-05. + RLE energy= -0.1207713113 + DE(Corr)= -0.11713694 E(CORR)= -290.74075879 Delta=-1.34D-03 + NORM(A)= 0.10366174D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2678715D-02 conv= 1.00D-05. + RLE energy= -0.1284340755 + DE(Corr)= -0.12198900 E(CORR)= -290.74561084 Delta=-4.85D-03 + NORM(A)= 0.10425954D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.4421807D-02 conv= 1.00D-05. + RLE energy= -0.1223425787 + DE(Corr)= -0.12399657 E(CORR)= -290.74761841 Delta=-2.01D-03 + NORM(A)= 0.10378725D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.6112970D-04 conv= 1.00D-05. + RLE energy= -0.1224540536 + DE(Corr)= -0.12240537 E(CORR)= -290.74602722 Delta= 1.59D-03 + NORM(A)= 0.10379852D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.3055721D-04 conv= 1.00D-05. + RLE energy= -0.1224377301 + DE(Corr)= -0.12243982 E(CORR)= -290.74606166 Delta=-3.44D-05 + NORM(A)= 0.10379720D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.5121719D-05 conv= 1.00D-05. + RLE energy= -0.1224337173 + DE(Corr)= -0.12243512 E(CORR)= -290.74605697 Delta= 4.70D-06 + NORM(A)= 0.10379676D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6266320D-05 conv= 1.00D-05. + RLE energy= -0.1224338195 + DE(Corr)= -0.12243381 E(CORR)= -290.74605565 Delta= 1.31D-06 + NORM(A)= 0.10379675D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.2746571D-06 conv= 1.00D-05. + RLE energy= -0.1224338585 + DE(Corr)= -0.12243383 E(CORR)= -290.74605567 Delta=-1.76D-08 + NORM(A)= 0.10379675D+01 + CI/CC converged in 11 iterations to DelEn=-1.76D-08 Conv= 1.00D-07 ErrA1= 5.27D-06 Conv= 1.00D-05 + Largest amplitude= 3.22D-02 + Time for triples= 5.32 seconds. + T4(CCSD)= -0.22371953D-02 + T5(CCSD)= 0.48108537D-04 + CCSD(T)= -0.29074824476D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 7.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state is 2-A1. + Alpha occ. eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459 + Alpha occ. eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 + Alpha virt. eigenvalues -- 0.16098 0.16098 0.18711 0.37803 0.41025 + Alpha virt. eigenvalues -- 0.41025 0.44463 0.49760 0.49760 0.60414 + Alpha virt. eigenvalues -- 0.60414 0.64063 0.80579 1.11544 1.11544 + Alpha virt. eigenvalues -- 1.47525 1.59659 1.59659 1.74243 1.89323 + Alpha virt. eigenvalues -- 1.89323 2.09535 2.25746 2.25746 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459 + 1 1 Si 1S 1.00084 -0.26475 0.00000 0.00000 -0.00015 + 2 2S -0.00312 1.03254 0.00000 0.00000 0.00057 + 3 3S 0.00063 0.03248 0.00000 0.00000 -0.00013 + 4 4S -0.00049 -0.01842 0.00000 0.00000 0.00087 + 5 5PX 0.00000 0.00000 0.99449 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99449 0.00000 + 7 5PZ 0.00000 -0.00036 0.00000 0.00000 0.99446 + 8 6PX 0.00000 0.00000 0.01848 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01848 0.00000 + 10 6PZ -0.00003 -0.00054 0.00000 0.00000 0.01910 + 11 7PX 0.00000 0.00000 -0.00348 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00348 0.00000 + 13 7PZ 0.00006 0.00183 0.00000 0.00000 -0.00314 + 14 8D 0 -0.00002 0.00007 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00014 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00014 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00015 0.00000 + 18 8D-2 0.00000 0.00000 0.00015 0.00000 0.00000 + 19 2 H 1S -0.00006 -0.00084 0.00000 0.00101 -0.00036 + 20 2S 0.00010 0.00365 0.00000 0.00112 -0.00044 + 21 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 22 3PY 0.00004 0.00013 0.00000 -0.00095 0.00029 + 23 3PZ -0.00002 -0.00012 0.00000 0.00031 -0.00012 + 24 3 H 1S -0.00006 -0.00084 0.00087 -0.00050 -0.00036 + 25 2S 0.00010 0.00365 0.00097 -0.00056 -0.00044 + 26 3PX 0.00004 0.00011 -0.00071 0.00041 0.00025 + 27 3PY -0.00002 -0.00006 0.00041 -0.00024 -0.00015 + 28 3PZ -0.00002 -0.00012 0.00027 -0.00016 -0.00012 + 29 4 H 1S -0.00006 -0.00084 -0.00087 -0.00050 -0.00036 + 30 2S 0.00010 0.00365 -0.00097 -0.00056 -0.00044 + 31 3PX -0.00004 -0.00011 -0.00071 -0.00041 -0.00025 + 32 3PY -0.00002 -0.00006 -0.00041 -0.00024 -0.00015 + 33 3PZ -0.00002 -0.00012 -0.00027 -0.00016 -0.00012 + 6 7 8 9 10 + (A1)--O (E)--O (E)--O (A1)--O (E)--V + Eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 0.16098 + 1 1 Si 1S 0.05416 0.00000 0.00000 0.02528 0.00000 + 2 2S -0.21823 0.00000 0.00000 -0.11065 0.00000 + 3 3S 0.40212 0.00000 0.00000 0.19201 0.00000 + 4 4S 0.23784 0.00000 0.00000 0.43957 0.00000 + 5 5PX 0.00000 -0.16022 0.00000 0.00000 -0.08420 + 6 5PY 0.00000 0.00000 -0.16022 0.00000 0.00000 + 7 5PZ 0.04155 0.00000 0.00000 -0.19764 0.00000 + 8 6PX 0.00000 0.33815 0.00000 0.00000 0.14628 + 9 6PY 0.00000 0.00000 0.33815 0.00000 0.00000 + 10 6PZ -0.07897 0.00000 0.00000 0.47769 0.00000 + 11 7PX 0.00000 0.15146 0.00000 0.00000 1.69896 + 12 7PY 0.00000 0.00000 0.15146 0.00000 0.00000 + 13 7PZ -0.04057 0.00000 0.00000 0.45336 0.00000 + 14 8D 0 -0.02312 0.00000 0.00000 0.08741 0.00000 + 15 8D+1 0.00000 -0.04774 0.00000 0.00000 0.05304 + 16 8D-1 0.00000 0.00000 -0.04774 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.07600 0.00000 0.00000 + 18 8D-2 0.00000 -0.07600 0.00000 0.00000 0.08584 + 19 2 H 1S 0.20261 0.00000 0.36215 -0.08518 0.00000 + 20 2S 0.07103 0.00000 0.22225 -0.11732 0.00000 + 21 3PX 0.00000 0.00493 0.00000 0.00000 0.01531 + 22 3PY -0.01840 0.00000 -0.01843 0.00290 0.00000 + 23 3PZ 0.00500 0.00000 0.00750 0.00911 0.00000 + 24 3 H 1S 0.20261 0.31363 -0.18108 -0.08518 -0.12647 + 25 2S 0.07103 0.19247 -0.11112 -0.11732 -1.19963 + 26 3PX -0.01594 -0.01259 0.01011 0.00251 0.01542 + 27 3PY 0.00920 0.01011 -0.00091 -0.00145 -0.00007 + 28 3PZ 0.00500 0.00650 -0.00375 0.00911 0.00112 + 29 4 H 1S 0.20261 -0.31363 -0.18108 -0.08518 0.12647 + 30 2S 0.07103 -0.19247 -0.11112 -0.11732 1.19963 + 31 3PX 0.01594 -0.01259 -0.01011 -0.00251 0.01542 + 32 3PY 0.00920 -0.01011 -0.00091 -0.00145 0.00007 + 33 3PZ 0.00500 -0.00650 -0.00375 0.00911 -0.00112 + 11 12 13 14 15 + (E)--V (A1)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 0.16098 0.18711 0.37803 0.41025 0.41025 + 1 1 Si 1S 0.00000 0.03744 -0.05422 0.00000 0.00000 + 2 2S 0.00000 -0.18923 -0.15931 0.00000 0.00000 + 3 3S 0.00000 0.25756 -1.30900 0.00000 0.00000 + 4 4S 0.00000 2.26245 1.71225 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.22548 0.00000 + 6 5PY -0.08420 0.00000 0.00000 0.00000 -0.22548 + 7 5PZ 0.00000 0.04536 -0.05545 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.00019 0.00000 + 9 6PY 0.14628 0.00000 0.00000 0.00000 1.00019 + 10 6PZ 0.00000 -0.07635 0.29237 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.41055 0.00000 + 12 7PY 1.69896 0.00000 0.00000 0.00000 -0.41055 + 13 7PZ 0.00000 -0.92164 -0.51625 0.00000 0.00000 + 14 8D 0 0.00000 0.09243 0.39860 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.10175 0.00000 + 16 8D-1 0.05304 0.00000 0.00000 0.00000 -0.10175 + 17 8D+2 0.08584 0.00000 0.00000 0.00000 -0.18933 + 18 8D-2 0.00000 0.00000 0.00000 -0.18933 0.00000 + 19 2 H 1S -0.14604 -0.08346 -0.25140 0.00000 0.29507 + 20 2S -1.38522 -1.20090 -0.01818 0.00000 -0.89115 + 21 3PX 0.00000 0.00000 0.00000 0.01127 0.00000 + 22 3PY 0.01546 -0.00023 0.00333 0.00000 -0.00040 + 23 3PZ 0.00130 -0.00890 -0.01255 0.00000 0.00457 + 24 3 H 1S 0.07302 -0.08346 -0.25140 0.25554 -0.14753 + 25 2S 0.69261 -1.20090 -0.01818 -0.77176 0.44558 + 26 3PX -0.00007 -0.00020 0.00289 0.00252 0.00505 + 27 3PY 0.01534 0.00012 -0.00167 0.00505 0.00835 + 28 3PZ -0.00065 -0.00890 -0.01255 0.00396 -0.00228 + 29 4 H 1S 0.07302 -0.08346 -0.25140 -0.25554 -0.14753 + 30 2S 0.69261 -1.20090 -0.01818 0.77176 0.44558 + 31 3PX 0.00007 0.00020 -0.00289 0.00252 -0.00505 + 32 3PY 0.01534 0.00012 -0.00167 -0.00505 0.00835 + 33 3PZ -0.00065 -0.00890 -0.01255 -0.00396 -0.00228 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.44463 0.49760 0.49760 0.60414 0.60414 + 1 1 Si 1S -0.02960 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.08364 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.71071 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.29596 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00240 0.00000 0.16154 + 6 5PY 0.00000 0.00240 0.00000 0.16154 0.00000 + 7 5PZ 0.26741 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.01345 0.00000 -0.65174 + 9 6PY 0.00000 -0.01345 0.00000 -0.65174 0.00000 + 10 6PZ -1.16810 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.04242 0.00000 1.91332 + 12 7PY 0.00000 0.04242 0.00000 1.91332 0.00000 + 13 7PZ 0.90216 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.08900 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.80440 0.00000 -0.52651 + 16 8D-1 0.00000 0.80440 0.00000 -0.52651 0.00000 + 17 8D+2 0.00000 -0.52376 0.00000 -0.78689 0.00000 + 18 8D-2 0.00000 0.00000 -0.52376 0.00000 -0.78689 + 19 2 H 1S 0.01867 -0.00838 0.00000 0.30057 0.00000 + 20 2S -0.30763 -0.01445 0.00000 -1.89970 0.00000 + 21 3PX 0.00000 0.00000 -0.04240 0.00000 -0.02667 + 22 3PY -0.00734 0.01554 0.00000 0.08340 0.00000 + 23 3PZ -0.02408 0.04747 0.00000 -0.03837 0.00000 + 24 3 H 1S 0.01867 0.00419 -0.00725 -0.15028 0.26030 + 25 2S -0.30763 0.00723 -0.01251 0.94985 -1.64519 + 26 3PX -0.00636 -0.02509 0.00105 -0.04766 0.05588 + 27 3PY 0.00367 -0.02792 -0.02509 0.00085 -0.04766 + 28 3PZ -0.02408 -0.02373 0.04111 0.01919 -0.03323 + 29 4 H 1S 0.01867 0.00419 0.00725 -0.15028 -0.26030 + 30 2S -0.30763 0.00723 0.01251 0.94985 1.64519 + 31 3PX 0.00636 0.02509 0.00105 0.04766 0.05588 + 32 3PY 0.00367 -0.02792 0.02509 0.00085 0.04766 + 33 3PZ -0.02408 -0.02373 -0.04111 0.01919 0.03323 + 21 22 23 24 25 + (A1)--V (A1)--V (E)--V (E)--V (A2)--V + Eigenvalues -- 0.64063 0.80579 1.11544 1.11544 1.47525 + 1 1 Si 1S -0.05883 -0.04122 0.00000 0.00000 0.00000 + 2 2S -0.25924 0.02739 0.00000 0.00000 0.00000 + 3 3S -1.59806 -0.68968 0.00000 0.00000 0.00000 + 4 4S 4.33784 1.48249 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.13454 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.13454 0.00000 + 7 5PZ -0.04767 -0.08942 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.48798 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.48798 0.00000 + 10 6PZ 0.19817 0.35149 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.02050 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.02050 0.00000 + 13 7PZ -0.94830 -0.36802 0.00000 0.00000 0.00000 + 14 8D 0 -0.90838 0.48636 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.50138 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.50138 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.74616 0.00000 + 18 8D-2 0.00000 0.00000 0.74616 0.00000 0.00000 + 19 2 H 1S 0.06804 0.76935 0.00000 1.18677 0.00000 + 20 2S -1.47982 -0.89508 0.00000 -0.59101 0.00000 + 21 3PX 0.00000 0.00000 0.05004 0.00000 0.57842 + 22 3PY 0.04624 0.02703 0.00000 0.12342 0.00000 + 23 3PZ 0.00740 -0.02365 0.00000 -0.01243 0.00000 + 24 3 H 1S 0.06804 0.76935 1.02777 -0.59338 0.00000 + 25 2S -1.47982 -0.89508 -0.51183 0.29551 0.00000 + 26 3PX 0.04005 0.02341 0.10507 -0.03177 -0.28921 + 27 3PY -0.02312 -0.01352 -0.03177 0.06838 -0.50092 + 28 3PZ 0.00740 -0.02365 -0.01076 0.00621 0.00000 + 29 4 H 1S 0.06804 0.76935 -1.02777 -0.59338 0.00000 + 30 2S -1.47982 -0.89508 0.51183 0.29551 0.00000 + 31 3PX -0.04005 -0.02341 0.10507 0.03177 -0.28921 + 32 3PY -0.02312 -0.01352 0.03177 0.06838 0.50092 + 33 3PZ 0.00740 -0.02365 0.01076 0.00621 0.00000 + 26 27 28 29 30 + (E)--V (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 1.59659 1.59659 1.74243 1.89323 1.89323 + 1 1 Si 1S 0.00000 0.00000 -0.00591 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.00698 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.13172 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.20410 0.00000 0.00000 + 5 5PX 0.01258 0.00000 0.00000 0.01295 0.00000 + 6 5PY 0.00000 0.01258 0.00000 0.00000 0.01295 + 7 5PZ 0.00000 0.00000 0.04947 0.00000 0.00000 + 8 6PX -0.01954 0.00000 0.00000 -0.01303 0.00000 + 9 6PY 0.00000 -0.01954 0.00000 0.00000 -0.01303 + 10 6PZ 0.00000 0.00000 -0.15795 0.00000 0.00000 + 11 7PX -0.16996 0.00000 0.00000 -0.18954 0.00000 + 12 7PY 0.00000 -0.16996 0.00000 0.00000 -0.18954 + 13 7PZ 0.00000 0.00000 -0.22790 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.38646 0.00000 0.00000 + 15 8D+1 -0.32709 0.00000 0.00000 0.31038 0.00000 + 16 8D-1 0.00000 -0.32709 0.00000 0.00000 0.31038 + 17 8D+2 0.00000 -0.15189 0.00000 0.00000 -0.57765 + 18 8D-2 -0.15189 0.00000 0.00000 -0.57765 0.00000 + 19 2 H 1S 0.00000 -0.14666 0.05780 0.00000 -0.14105 + 20 2S 0.00000 0.13479 -0.08507 0.00000 0.13150 + 21 3PX 0.39870 0.00000 0.00000 0.83379 0.00000 + 22 3PY 0.00000 0.26361 0.14954 0.00000 -0.08749 + 23 3PZ 0.00000 0.70915 0.61528 0.00000 -0.43880 + 24 3 H 1S -0.12701 0.07333 0.05780 -0.12215 0.07052 + 25 2S 0.11673 -0.06739 -0.08507 0.11388 -0.06575 + 26 3PX 0.29738 0.05850 0.12951 0.14283 0.39893 + 27 3PY 0.05850 0.36492 -0.07477 0.39893 0.60347 + 28 3PZ 0.61414 -0.35457 0.61528 -0.38001 0.21940 + 29 4 H 1S 0.12701 0.07333 0.05780 0.12215 0.07052 + 30 2S -0.11673 -0.06739 -0.08507 -0.11388 -0.06575 + 31 3PX 0.29738 -0.05850 -0.12951 0.14283 -0.39893 + 32 3PY -0.05850 0.36492 -0.07477 -0.39893 0.60347 + 33 3PZ -0.61414 -0.35457 0.61528 0.38001 0.21940 + 31 32 33 + (A1)--V (E)--V (E)--V + Eigenvalues -- 2.09535 2.25746 2.25746 + 1 1 Si 1S 0.03890 0.00000 0.00000 + 2 2S -0.07298 0.00000 0.00000 + 3 3S 0.68986 0.00000 0.00000 + 4 4S 1.04367 0.00000 0.00000 + 5 5PX 0.00000 -0.19151 0.00000 + 6 5PY 0.00000 0.00000 -0.19151 + 7 5PZ 0.06704 0.00000 0.00000 + 8 6PX 0.00000 1.18950 0.00000 + 9 6PY 0.00000 0.00000 1.18950 + 10 6PZ -0.43738 0.00000 0.00000 + 11 7PX 0.00000 0.52080 0.00000 + 12 7PY 0.00000 0.00000 0.52080 + 13 7PZ -0.17557 0.00000 0.00000 + 14 8D 0 -0.35837 0.00000 0.00000 + 15 8D+1 0.00000 -0.57670 0.00000 + 16 8D-1 0.00000 0.00000 -0.57670 + 17 8D+2 0.00000 0.00000 -0.87222 + 18 8D-2 0.00000 -0.87222 0.00000 + 19 2 H 1S -0.15243 0.00000 -0.66244 + 20 2S -0.57522 0.00000 -0.82045 + 21 3PX 0.00000 -0.02161 0.00000 + 22 3PY 0.72380 0.00000 1.13331 + 23 3PZ -0.19915 0.00000 -0.36359 + 24 3 H 1S -0.15243 -0.57369 0.33122 + 25 2S -0.57522 -0.71053 0.41022 + 26 3PX 0.62683 0.84458 -0.50009 + 27 3PY -0.36190 -0.50009 0.26712 + 28 3PZ -0.19915 -0.31488 0.18180 + 29 4 H 1S -0.15243 0.57369 0.33122 + 30 2S -0.57522 0.71053 0.41022 + 31 3PX -0.62683 0.84458 0.50009 + 32 3PY -0.36190 0.50009 0.26712 + 33 3PZ -0.19915 0.31488 0.18180 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07535 + 2 2S -0.29110 1.12601 + 3 3S 0.01866 -0.07547 0.19962 + 4 4S 0.02838 -0.11955 0.17945 0.25013 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01468 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00280 0.01300 -0.02138 -0.07612 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03580 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00791 -0.03617 0.05995 0.19122 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02773 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00884 -0.03942 0.07080 0.18960 0.00000 + 14 8D 0 0.00092 -0.00455 0.00749 0.03292 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00779 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01233 + 19 2 H 1S 0.00898 -0.03566 0.06509 0.01076 0.00000 + 20 2S 0.00001 0.00125 0.00615 -0.03475 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00080 + 22 3PY -0.00091 0.00382 -0.00684 -0.00310 0.00000 + 23 3PZ 0.00052 -0.00222 0.00376 0.00520 0.00000 + 24 3 H 1S 0.00898 -0.03566 0.06509 0.01076 -0.04939 + 25 2S 0.00001 0.00125 0.00615 -0.03475 -0.02987 + 26 3PX -0.00079 0.00331 -0.00592 -0.00269 0.00131 + 27 3PY 0.00046 -0.00191 0.00342 0.00155 -0.00122 + 28 3PZ 0.00052 -0.00222 0.00376 0.00520 -0.00077 + 29 4 H 1S 0.00898 -0.03566 0.06509 0.01076 0.04939 + 30 2S 0.00001 0.00125 0.00615 -0.03475 0.02987 + 31 3PX 0.00079 -0.00331 0.00592 0.00269 0.00131 + 32 3PY 0.00046 -0.00191 0.00342 0.00155 0.00122 + 33 3PZ 0.00052 -0.00222 0.00376 0.00520 0.00077 + 6 7 8 9 10 + 6 5PY 1.01468 + 7 5PZ 0.00000 1.02974 + 8 6PX 0.00000 0.00000 0.11469 + 9 6PY -0.03580 0.00000 0.00000 0.11469 + 10 6PZ 0.00000 -0.07870 0.00000 0.00000 0.23479 + 11 7PX 0.00000 0.00000 0.05115 0.00000 0.00000 + 12 7PY -0.02773 0.00000 0.00000 0.05115 0.00000 + 13 7PZ 0.00000 -0.09441 0.00000 0.00000 0.21971 + 14 8D 0 0.00000 -0.01824 0.00000 0.00000 0.04358 + 15 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000 + 16 8D-1 0.00779 0.00000 0.00000 -0.01614 0.00000 + 17 8D+2 0.01233 0.00000 0.00000 -0.02570 0.00000 + 18 8D-2 0.00000 0.00000 -0.02570 0.00000 0.00000 + 19 2 H 1S -0.05703 0.02490 0.00000 0.12248 -0.05669 + 20 2S -0.03450 0.02570 0.00000 0.07517 -0.06166 + 21 3PX 0.00000 0.00000 0.00167 0.00000 0.00000 + 22 3PY 0.00201 -0.00105 0.00000 -0.00625 0.00284 + 23 3PZ -0.00089 -0.00172 0.00000 0.00254 0.00395 + 24 3 H 1S 0.02851 0.02490 0.10607 -0.06124 -0.05669 + 25 2S 0.01725 0.02570 0.06510 -0.03759 -0.06166 + 26 3PX -0.00122 -0.00091 -0.00427 0.00343 0.00246 + 27 3PY -0.00010 0.00052 0.00343 -0.00031 -0.00142 + 28 3PZ 0.00044 -0.00172 0.00220 -0.00127 0.00395 + 29 4 H 1S 0.02851 0.02490 -0.10607 -0.06124 -0.05669 + 30 2S 0.01725 0.02570 -0.06510 -0.03759 -0.06166 + 31 3PX 0.00122 0.00091 -0.00427 -0.00343 -0.00246 + 32 3PY -0.00010 0.00052 -0.00343 -0.00031 -0.00142 + 33 3PZ 0.00044 -0.00172 -0.00220 -0.00127 0.00395 + 11 12 13 14 15 + 11 7PX 0.02295 + 12 7PY 0.00000 0.02295 + 13 7PZ 0.00000 0.00000 0.20719 + 14 8D 0 0.00000 0.00000 0.04057 0.00818 + 15 8D+1 -0.00723 0.00000 0.00000 0.00000 0.00228 + 16 8D-1 0.00000 -0.00723 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01151 0.00000 0.00000 0.00000 + 18 8D-2 -0.01151 0.00000 0.00000 0.00000 0.00363 + 19 2 H 1S 0.00000 0.05485 -0.04684 -0.01213 0.00000 + 20 2S 0.00000 0.03366 -0.05606 -0.01190 0.00000 + 21 3PX 0.00075 0.00000 0.00000 0.00000 -0.00024 + 22 3PY 0.00000 -0.00279 0.00206 0.00068 0.00000 + 23 3PZ 0.00000 0.00113 0.00393 0.00068 0.00000 + 24 3 H 1S 0.04750 -0.02742 -0.04684 -0.01213 -0.01497 + 25 2S 0.02915 -0.01683 -0.05606 -0.01190 -0.00919 + 26 3PX -0.00190 0.00153 0.00178 0.00059 0.00060 + 27 3PY 0.00153 -0.00014 -0.00103 -0.00034 -0.00048 + 28 3PZ 0.00098 -0.00057 0.00393 0.00068 -0.00031 + 29 4 H 1S -0.04750 -0.02742 -0.04684 -0.01213 0.01497 + 30 2S -0.02915 -0.01683 -0.05606 -0.01190 0.00919 + 31 3PX -0.00190 -0.00153 -0.00178 -0.00059 0.00060 + 32 3PY -0.00153 -0.00014 -0.00103 -0.00034 0.00048 + 33 3PZ -0.00098 -0.00057 0.00393 0.00068 0.00031 + 16 17 18 19 20 + 16 8D-1 0.00228 + 17 8D+2 0.00363 0.00578 + 18 8D-2 0.00000 0.00000 0.00578 + 19 2 H 1S -0.01729 -0.02753 0.00000 0.17946 + 20 2S -0.01061 -0.01689 0.00000 0.10487 0.06822 + 21 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 22 3PY 0.00088 0.00140 0.00000 -0.01065 -0.00574 + 23 3PZ -0.00036 -0.00057 0.00000 0.00295 0.00095 + 24 3 H 1S 0.00864 0.01376 -0.02384 -0.01727 -0.01586 + 25 2S 0.00530 0.00845 -0.01463 -0.01586 -0.00587 + 26 3PX -0.00048 -0.00077 0.00096 0.00022 0.00082 + 27 3PY 0.00004 0.00007 -0.00077 0.00166 0.00062 + 28 3PZ 0.00018 0.00029 -0.00049 -0.00112 -0.00155 + 29 4 H 1S 0.00864 0.01376 0.02384 -0.01727 -0.01586 + 30 2S 0.00530 0.00845 0.01463 -0.01586 -0.00587 + 31 3PX 0.00048 0.00077 0.00096 -0.00022 -0.00082 + 32 3PY 0.00004 0.00007 0.00077 0.00166 0.00062 + 33 3PZ 0.00018 0.00029 0.00049 -0.00112 -0.00155 + 21 22 23 24 25 + 21 3PX 0.00002 + 22 3PY 0.00000 0.00069 + 23 3PZ 0.00000 -0.00020 0.00016 + 24 3 H 1S 0.00155 -0.00064 -0.00112 0.17946 + 25 2S 0.00095 0.00040 -0.00155 0.10487 0.06822 + 26 3PX -0.00006 0.00011 0.00002 -0.00922 -0.00497 + 27 3PY 0.00005 -0.00016 0.00003 0.00533 0.00287 + 28 3PZ 0.00003 0.00000 0.00008 0.00295 0.00095 + 29 4 H 1S -0.00155 -0.00064 -0.00112 -0.01727 -0.01586 + 30 2S -0.00095 0.00040 -0.00155 -0.01586 -0.00587 + 31 3PX -0.00006 -0.00011 -0.00002 0.00133 0.00013 + 32 3PY -0.00005 -0.00016 0.00003 -0.00102 -0.00102 + 33 3PZ -0.00003 0.00000 0.00008 -0.00112 -0.00155 + 26 27 28 29 30 + 26 3PX 0.00052 + 27 3PY -0.00029 0.00019 + 28 3PZ -0.00018 0.00010 0.00016 + 29 4 H 1S -0.00133 -0.00102 -0.00112 0.17946 + 30 2S -0.00013 -0.00102 -0.00155 0.10487 0.06822 + 31 3PX -0.00020 0.00003 0.00001 0.00922 0.00497 + 32 3PY -0.00003 -0.00001 -0.00003 0.00533 0.00287 + 33 3PZ -0.00001 -0.00003 0.00008 0.00295 0.00095 + 31 32 33 + 31 3PX 0.00052 + 32 3PY 0.00029 0.00019 + 33 3PZ 0.00018 0.00010 0.00016 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07471 + 2 2S -0.28830 1.11377 + 3 3S 0.01381 -0.05422 0.16276 + 4 4S 0.01727 -0.07092 0.09504 0.05691 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01468 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00220 -0.00887 0.01657 0.01076 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03580 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00417 0.01669 -0.03177 -0.01876 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02773 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00262 0.01074 -0.01625 -0.00968 0.00000 + 14 8D 0 -0.00129 0.00512 -0.00930 -0.00550 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00779 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01233 + 19 2 H 1S 0.01114 -0.04508 0.08145 0.04820 0.00000 + 20 2S 0.00298 -0.01173 0.02868 0.01683 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00080 + 22 3PY -0.00099 0.00415 -0.00740 -0.00438 0.00000 + 23 3PZ 0.00028 -0.00121 0.00201 0.00119 0.00000 + 24 3 H 1S 0.01114 -0.04508 0.08145 0.04820 -0.04939 + 25 2S 0.00298 -0.01173 0.02868 0.01683 -0.02987 + 26 3PX -0.00086 0.00359 -0.00640 -0.00379 0.00131 + 27 3PY 0.00049 -0.00207 0.00370 0.00219 -0.00122 + 28 3PZ 0.00028 -0.00121 0.00201 0.00119 -0.00077 + 29 4 H 1S 0.01114 -0.04508 0.08145 0.04820 0.04939 + 30 2S 0.00298 -0.01173 0.02868 0.01683 0.02987 + 31 3PX 0.00086 -0.00359 0.00640 0.00379 0.00131 + 32 3PY 0.00049 -0.00207 0.00370 0.00219 0.00122 + 33 3PZ 0.00028 -0.00121 0.00201 0.00119 0.00077 + 6 7 8 9 10 + 6 5PY 1.01468 + 7 5PZ 0.00000 0.99067 + 8 6PX 0.00000 0.00000 0.11469 + 9 6PY -0.03580 0.00000 0.00000 0.11469 + 10 6PZ 0.00000 0.01571 0.00000 0.00000 0.00660 + 11 7PX 0.00000 0.00000 0.05115 0.00000 0.00000 + 12 7PY -0.02773 0.00000 0.00000 0.05115 0.00000 + 13 7PZ 0.00000 -0.00481 0.00000 0.00000 0.00314 + 14 8D 0 0.00000 -0.00096 0.00000 0.00000 0.00183 + 15 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000 + 16 8D-1 0.00779 0.00000 0.00000 -0.01614 0.00000 + 17 8D+2 0.01233 0.00000 0.00000 -0.02570 0.00000 + 18 8D-2 0.00000 0.00000 -0.02570 0.00000 0.00000 + 19 2 H 1S -0.05703 0.00807 0.00000 0.12248 -0.01601 + 20 2S -0.03450 0.00251 0.00000 0.07517 -0.00562 + 21 3PX 0.00000 0.00000 0.00167 0.00000 0.00000 + 22 3PY 0.00201 -0.00047 0.00000 -0.00625 0.00146 + 23 3PZ -0.00089 0.00008 0.00000 0.00254 -0.00040 + 24 3 H 1S 0.02851 0.00807 0.10607 -0.06124 -0.01601 + 25 2S 0.01725 0.00251 0.06510 -0.03759 -0.00562 + 26 3PX -0.00122 -0.00041 -0.00427 0.00343 0.00126 + 27 3PY -0.00010 0.00024 0.00343 -0.00031 -0.00073 + 28 3PZ 0.00044 0.00008 0.00220 -0.00127 -0.00040 + 29 4 H 1S 0.02851 0.00807 -0.10607 -0.06124 -0.01601 + 30 2S 0.01725 0.00251 -0.06510 -0.03759 -0.00562 + 31 3PX 0.00122 0.00041 -0.00427 -0.00343 -0.00126 + 32 3PY -0.00010 0.00024 -0.00343 -0.00031 -0.00073 + 33 3PZ 0.00044 0.00008 -0.00220 -0.00127 -0.00040 + 11 12 13 14 15 + 11 7PX 0.02295 + 12 7PY 0.00000 0.02295 + 13 7PZ 0.00000 0.00000 0.00166 + 14 8D 0 0.00000 0.00000 0.00094 0.00053 + 15 8D+1 -0.00723 0.00000 0.00000 0.00000 0.00228 + 16 8D-1 0.00000 -0.00723 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01151 0.00000 0.00000 0.00000 + 18 8D-2 -0.01151 0.00000 0.00000 0.00000 0.00363 + 19 2 H 1S 0.00000 0.05485 -0.00822 -0.00468 0.00000 + 20 2S 0.00000 0.03366 -0.00287 -0.00164 0.00000 + 21 3PX 0.00075 0.00000 0.00000 0.00000 -0.00024 + 22 3PY 0.00000 -0.00279 0.00075 0.00043 0.00000 + 23 3PZ 0.00000 0.00113 -0.00020 -0.00012 0.00000 + 24 3 H 1S 0.04750 -0.02742 -0.00822 -0.00468 -0.01497 + 25 2S 0.02915 -0.01683 -0.00287 -0.00164 -0.00919 + 26 3PX -0.00190 0.00153 0.00065 0.00037 0.00060 + 27 3PY 0.00153 -0.00014 -0.00037 -0.00021 -0.00048 + 28 3PZ 0.00098 -0.00057 -0.00020 -0.00012 -0.00031 + 29 4 H 1S -0.04750 -0.02742 -0.00822 -0.00468 0.01497 + 30 2S -0.02915 -0.01683 -0.00287 -0.00164 0.00919 + 31 3PX -0.00190 -0.00153 -0.00065 -0.00037 0.00060 + 32 3PY -0.00153 -0.00014 -0.00037 -0.00021 0.00048 + 33 3PZ -0.00098 -0.00057 -0.00020 -0.00012 0.00031 + 16 17 18 19 20 + 16 8D-1 0.00228 + 17 8D+2 0.00363 0.00578 + 18 8D-2 0.00000 0.00000 0.00578 + 19 2 H 1S -0.01729 -0.02753 0.00000 0.17221 + 20 2S -0.01061 -0.01689 0.00000 0.09488 0.05445 + 21 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 22 3PY 0.00088 0.00140 0.00000 -0.01040 -0.00540 + 23 3PZ -0.00036 -0.00057 0.00000 0.00373 0.00202 + 24 3 H 1S 0.00864 0.01376 -0.02384 -0.02452 -0.02586 + 25 2S 0.00530 0.00845 -0.01463 -0.02586 -0.01964 + 26 3PX -0.00048 -0.00077 0.00096 0.00043 0.00112 + 27 3PY 0.00004 0.00007 -0.00077 0.00153 0.00045 + 28 3PZ 0.00018 0.00029 -0.00049 -0.00034 -0.00048 + 29 4 H 1S 0.00864 0.01376 0.02384 -0.02452 -0.02586 + 30 2S 0.00530 0.00845 0.01463 -0.02586 -0.01964 + 31 3PX 0.00048 0.00077 0.00096 -0.00043 -0.00112 + 32 3PY 0.00004 0.00007 0.00077 0.00153 0.00045 + 33 3PZ 0.00018 0.00029 0.00049 -0.00034 -0.00048 + 21 22 23 24 25 + 21 3PX 0.00002 + 22 3PY 0.00000 0.00068 + 23 3PZ 0.00000 -0.00023 0.00008 + 24 3 H 1S 0.00155 -0.00039 -0.00034 0.17221 + 25 2S 0.00095 0.00074 -0.00048 0.09488 0.05445 + 26 3PX -0.00006 0.00011 0.00000 -0.00901 -0.00468 + 27 3PY 0.00005 -0.00015 0.00004 0.00520 0.00270 + 28 3PZ 0.00003 -0.00002 0.00000 0.00373 0.00202 + 29 4 H 1S -0.00155 -0.00039 -0.00034 -0.02452 -0.02586 + 30 2S -0.00095 0.00074 -0.00048 -0.02586 -0.01964 + 31 3PX -0.00006 -0.00011 0.00000 0.00111 -0.00017 + 32 3PY -0.00005 -0.00015 0.00004 -0.00114 -0.00119 + 33 3PZ -0.00003 -0.00002 0.00000 -0.00034 -0.00048 + 26 27 28 29 30 + 26 3PX 0.00052 + 27 3PY -0.00028 0.00019 + 28 3PZ -0.00020 0.00012 0.00008 + 29 4 H 1S -0.00111 -0.00114 -0.00034 0.17221 + 30 2S 0.00017 -0.00119 -0.00048 0.09488 0.05445 + 31 3PX -0.00020 0.00003 0.00004 0.00901 0.00468 + 32 3PY -0.00003 -0.00002 -0.00002 0.00520 0.00270 + 33 3PZ -0.00004 -0.00002 0.00000 0.00373 0.00202 + 31 32 33 + 31 3PX 0.00052 + 32 3PY 0.00028 0.00019 + 33 3PZ 0.00020 0.00012 0.00008 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15005 + 2 2S -0.15103 2.23978 + 3 3S -0.00094 -0.02402 0.36238 + 4 4S 0.00163 -0.05055 0.23424 0.30704 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02936 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02102 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00447 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00265 0.03835 0.01914 0.00000 + 20 2S 0.00005 -0.00136 0.01727 -0.01168 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 22 3PY 0.00001 -0.00035 0.00334 0.00101 0.00000 + 23 3PZ 0.00000 -0.00005 0.00044 0.00028 0.00000 + 24 3 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302 + 25 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229 + 26 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011 + 27 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007 + 28 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003 + 29 4 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302 + 30 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229 + 31 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011 + 32 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007 + 33 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003 + 6 7 8 9 10 + 6 5PY 2.02936 + 7 5PZ 0.00000 2.02041 + 8 6PX 0.00000 0.00000 0.22938 + 9 6PY -0.02102 0.00000 0.00000 0.22938 + 10 6PZ 0.00000 -0.01849 0.00000 0.00000 0.24139 + 11 7PX 0.00000 0.00000 0.06497 0.00000 0.00000 + 12 7PY -0.00447 0.00000 0.00000 0.06497 0.00000 + 13 7PZ 0.00000 -0.00800 0.00000 0.00000 0.14153 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00403 -0.00038 0.00000 0.09234 0.00885 + 20 2S -0.00305 -0.00040 0.00000 0.05499 0.00794 + 21 3PX 0.00000 0.00000 0.00049 0.00000 0.00000 + 22 3PY -0.00023 -0.00003 0.00000 0.00373 0.00062 + 23 3PZ -0.00004 0.00000 0.00000 0.00073 0.00036 + 24 3 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885 + 25 2S -0.00076 -0.00040 0.04124 0.01375 0.00794 + 26 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046 + 27 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015 + 28 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036 + 29 4 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885 + 30 2S -0.00076 -0.00040 0.04124 0.01375 0.00794 + 31 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046 + 32 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015 + 33 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036 + 11 12 13 14 15 + 11 7PX 0.04590 + 12 7PY 0.00000 0.04590 + 13 7PZ 0.00000 0.00000 0.20885 + 14 8D 0 0.00000 0.00000 0.00000 0.00871 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04770 0.00773 0.00280 0.00000 + 20 2S 0.00000 0.04061 0.01148 0.00104 0.00000 + 21 3PX 0.00024 0.00000 0.00000 0.00000 0.00005 + 22 3PY 0.00000 0.00011 0.00017 0.00003 0.00000 + 23 3PZ 0.00000 0.00013 0.00054 -0.00010 0.00000 + 24 3 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611 + 25 2S 0.03046 0.01015 0.01148 0.00104 0.00173 + 26 3PX -0.00010 0.00024 0.00012 0.00002 0.00014 + 27 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012 + 28 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012 + 29 4 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611 + 30 2S 0.03046 0.01015 0.01148 0.00104 0.00173 + 31 3PX -0.00010 0.00024 0.00012 0.00002 0.00014 + 32 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012 + 33 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012 + 16 17 18 19 20 + 16 8D-1 0.00456 + 17 8D+2 0.00000 0.01155 + 18 8D-2 0.00000 0.00000 0.01155 + 19 2 H 1S 0.00815 0.02009 0.00000 0.35167 + 20 2S 0.00231 0.00570 0.00000 0.13680 0.12267 + 21 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 + 22 3PY 0.00033 0.00038 0.00000 0.00000 0.00000 + 23 3PZ -0.00016 0.00017 0.00000 0.00000 0.00000 + 24 3 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354 + 25 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692 + 26 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007 + 27 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007 + 28 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000 + 29 4 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354 + 30 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692 + 31 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007 + 32 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007 + 33 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00005 + 22 3PY 0.00000 0.00137 + 23 3PZ 0.00000 0.00000 0.00025 + 24 3 H 1S 0.00001 0.00001 0.00000 0.35167 + 25 2S 0.00007 -0.00007 0.00000 0.13680 0.12267 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4 H 1S 0.00001 0.00001 0.00000 -0.00024 -0.00354 + 30 2S 0.00007 -0.00007 0.00000 -0.00354 -0.00692 + 31 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3PX 0.00104 + 27 3PY 0.00000 0.00038 + 28 3PZ 0.00000 0.00000 0.00025 + 29 4 H 1S 0.00002 0.00000 0.00000 0.35167 + 30 2S 0.00000 0.00000 0.00000 0.13680 0.12267 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00104 + 32 3PY 0.00000 0.00038 + 33 3PZ 0.00000 0.00000 0.00025 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00006 1.00003 1.00003 0.00000 + 2 2S 2.00093 1.00080 1.00014 0.00066 + 3 3S 0.74986 0.40417 0.34569 0.05847 + 4 4S 0.51864 0.31706 0.20158 0.11548 + 5 5PX 1.99282 0.99641 0.99641 0.00000 + 6 5PY 1.99282 0.99641 0.99641 0.00000 + 7 5PZ 1.99148 0.99700 0.99448 0.00251 + 8 6PX 0.50173 0.25086 0.25086 0.00000 + 9 6PY 0.50173 0.25086 0.25086 0.00000 + 10 6PZ 0.41772 0.39617 0.02155 0.37462 + 11 7PX 0.23959 0.11980 0.11980 0.00000 + 12 7PY 0.23959 0.11980 0.11980 0.00000 + 13 7PZ 0.40211 0.39366 0.00845 0.38521 + 14 8D 0 0.02002 0.01667 0.00335 0.01332 + 15 8D+1 0.02058 0.01029 0.01029 0.00000 + 16 8D-1 0.02058 0.01029 0.01029 0.00000 + 17 8D+2 0.05070 0.02535 0.02535 0.00000 + 18 8D-2 0.05070 0.02535 0.02535 0.00000 + 19 2 H 1S 0.71907 0.36512 0.35395 0.01117 + 20 2S 0.36344 0.18378 0.17966 0.00412 + 21 3PX 0.00073 0.00037 0.00037 0.00000 + 22 3PY 0.01034 0.00518 0.00515 0.00003 + 23 3PZ 0.00253 0.00189 0.00064 0.00126 + 24 3 H 1S 0.71907 0.36512 0.35395 0.01117 + 25 2S 0.36344 0.18378 0.17966 0.00412 + 26 3PX 0.00793 0.00398 0.00395 0.00002 + 27 3PY 0.00313 0.00157 0.00156 0.00001 + 28 3PZ 0.00253 0.00189 0.00064 0.00126 + 29 4 H 1S 0.71907 0.36512 0.35395 0.01117 + 30 2S 0.36344 0.18378 0.17966 0.00412 + 31 3PX 0.00793 0.00398 0.00395 0.00002 + 32 3PY 0.00313 0.00157 0.00156 0.00001 + 33 3PZ 0.00253 0.00189 0.00064 0.00126 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 Si 12.586783 0.374962 0.374962 0.374962 + 2 H 0.374962 0.749595 -0.014223 -0.014223 + 3 H 0.374962 -0.014223 0.749595 -0.014223 + 4 H 0.374962 -0.014223 -0.014223 0.749595 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 Si 1.038034 -0.029257 -0.029257 -0.029257 + 2 H -0.029257 0.034799 0.005518 0.005518 + 3 H -0.029257 0.005518 0.034799 0.005518 + 4 H -0.029257 0.005518 0.005518 0.034799 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.288331 0.950263 + 2 H -0.096110 0.016579 + 3 H -0.096110 0.016579 + 4 H -0.096110 0.016579 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + Electronic spatial extent (au): = 59.5171 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.1726 Tot= 0.1726 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2640 YY= -16.2640 ZZ= -16.2855 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0072 YY= 0.0072 ZZ= -0.0143 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -1.0301 ZZZ= -1.0448 XYY= 0.0000 + XXY= 1.0301 XXZ= 0.5661 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.5661 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.8456 YYYY= -43.8456 ZZZZ= -31.7689 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1299 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.6152 XXZZ= -12.5848 YYZZ= -12.5848 + XXYZ= 0.1299 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.561722606086D+01 E-N=-7.240870581682D+02 KE= 2.906118241647D+02 + Symmetry A' KE= 2.645660863913D+02 + Symmetry A" KE= 2.604573777341D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.791153 92.240538 + 2 (A1)--O -6.141826 13.248319 + 3 (E)--O -4.253996 12.199004 + 4 (E)--O -4.244587 12.199004 + 5 (A1)--O -4.244587 12.198665 + 6 (A1)--O -0.730553 1.057446 + 7 (E)--O -0.494152 0.823865 + 8 (E)--O -0.494152 0.823865 + 9 (A1)--O -0.334252 1.030412 + 10 (E)--V 0.160983 0.484818 + 11 (E)--V 0.160983 0.484818 + 12 (A1)--V 0.187112 0.854994 + 13 (A1)--V 0.378032 0.977856 + 14 (E)--V 0.410251 1.294925 + 15 (E)--V 0.410251 1.294925 + 16 (A1)--V 0.444632 1.682059 + 17 (E)--V 0.497604 0.954102 + 18 (E)--V 0.497604 0.954102 + 19 (E)--V 0.604136 1.328664 + 20 (E)--V 0.604136 1.328664 + 21 (A1)--V 0.640633 1.223395 + 22 (A1)--V 0.805785 1.927969 + 23 (E)--V 1.115439 2.084165 + 24 (E)--V 1.115439 2.084165 + 25 (A2)--V 1.475246 1.836028 + 26 (E)--V 1.596585 1.961085 + 27 (E)--V 1.596585 1.961085 + 28 (A1)--V 1.742425 2.126992 + 29 (E)--V 1.893235 2.256550 + 30 (E)--V 1.893235 2.256550 + 31 (A1)--V 2.095352 2.865335 + 32 (E)--V 2.257457 3.170199 + 33 (E)--V 2.257457 3.170199 + Total kinetic energy from orbitals= 2.916422364223D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.52426 -465.92415 -166.25332 -155.41557 + 2 H(1) 0.00661 29.52923 10.53676 9.84989 + 3 H(1) 0.00661 29.52923 10.53676 9.84989 + 4 H(1) 0.00661 29.52923 10.53676 9.84989 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.680564 -0.680564 1.361128 + 2 Atom -0.016691 0.010010 0.006681 + 3 Atom 0.003335 -0.010016 0.006681 + 4 Atom 0.003335 -0.010016 0.006681 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.011066 + 3 Atom -0.011562 -0.009584 0.005533 + 4 Atom 0.011562 0.009584 0.005533 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6806 72.197 25.762 24.082 0.9035 -0.4286 0.0000 + 1 Si(29) Bbb -0.6806 72.197 25.762 24.082 0.4286 0.9035 0.0000 + Bcc 1.3611 -144.394 -51.523 -48.165 0.0000 0.0000 1.0000 + + Baa -0.0167 -8.906 -3.178 -2.971 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.0000 0.6524 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.0000 0.7579 -0.6524 + + Baa -0.0167 -8.906 -3.178 -2.971 0.5000 0.8660 0.0000 + 3 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.5650 -0.3262 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.6563 -0.3789 -0.6524 + + Baa -0.0167 -8.906 -3.178 -2.971 -0.5000 0.8660 0.0000 + 4 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 -0.5650 -0.3262 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.6563 0.3789 0.6524 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3Si1(2)\LOOS\26-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.48 + 480778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.484 + 80778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF + =-290.6236218\MP2=-290.7192309\MP3=-290.7404236\PUHF=-290.6236218\PMP2 + -0=-290.7192309\MP4SDQ=-290.7448591\CCSD=-290.7460557\CCSD(T)=-290.748 + 2448\RMSD=9.703e-10\PG=C03V [C3(Si1),3SGV(H1)]\\@ + + + IT MATTERS NOT HOW DEEP YOU PLOW, + BUT HOW LONG YOU STAY IN THE FURROW. + Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:44 2019. diff --git a/Ref/Molecules/g09/SiH4.out b/Ref/Molecules/g09/SiH4.out new file mode 100644 index 0000000..5be6f09 --- /dev/null +++ b/Ref/Molecules/g09/SiH4.out @@ -0,0 +1,1670 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH4.inp + Output=SiH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40049.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40050. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + H 1 R + H 1 R 2 109.47122 + H 1 R 2 109.47122 3 120. 0 + H 1 R 2 109.47122 3 -120. 0 + Variables: + R 1.48242 + + 3 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 3 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 28 1 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.482420 + 3 1 0 1.397639 0.000000 -0.494140 + 4 1 0 -0.698819 -1.210391 -0.494140 + 5 1 0 -0.698819 1.210391 -0.494140 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 H 1.482420 0.000000 + 3 H 1.482420 2.420781 0.000000 + 4 H 1.482420 2.420781 2.420781 0.000000 + 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 + Stoichiometry H4Si + Framework group TD[O(Si),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.855876 0.855876 0.855876 + 3 1 0 -0.855876 -0.855876 0.855876 + 4 1 0 -0.855876 0.855876 -0.855876 + 5 1 0 0.855876 -0.855876 -0.855876 + --------------------------------------------------------------------- + Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 + Leave Link 202 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 70 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 1.617370308717 1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 1.617370308717 1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 1.617370308717 1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 -1.617370308717 -1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 -1.617370308717 -1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 -1.617370308717 -1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -1.617370308717 1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -1.617370308717 1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -1.617370308717 1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 18 S 3 bf 34 - 34 1.617370308717 -1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 19 S 1 bf 35 - 35 1.617370308717 -1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 20 P 1 bf 36 - 38 1.617370308717 -1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A symmetry. + There are 9 symmetry adapted cartesian basis functions of B1 symmetry. + There are 9 symmetry adapted cartesian basis functions of B2 symmetry. + There are 9 symmetry adapted cartesian basis functions of B3 symmetry. + There are 11 symmetry adapted basis functions of A symmetry. + There are 9 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + There are 9 symmetry adapted basis functions of B3 symmetry. + 38 basis functions, 99 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 21.3018226145 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.59D-02 NBF= 11 9 9 9 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 11 9 9 9 + Leave Link 302 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -291.016697390631 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1156180. + IVT= 24235 IEndB= 24235 NGot= 33554432 MDV= 33389524 + LenX= 33389524 LenY= 33387562 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -291.220196861211 + DIIS: error= 3.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -291.220196861211 IErMin= 1 ErrMin= 3.82D-02 + ErrMax= 3.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-02 BMatP= 2.98D-02 + IDIUse=3 WtCom= 6.18D-01 WtEn= 3.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.659 Goal= None Shift= 0.000 + GapD= 0.659 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.23D-03 MaxDP=5.46D-02 OVMax= 4.46D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -291.242278570310 Delta-E= -0.022081709099 Rises=F Damp=F + DIIS: error= 2.66D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -291.242278570310 IErMin= 2 ErrMin= 2.66D-03 + ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-04 BMatP= 2.98D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 + Coeff-Com: -0.612D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.596D-01 0.106D+01 + Gap= 0.653 Goal= None Shift= 0.000 + RMSDP=9.03D-04 MaxDP=9.78D-03 DE=-2.21D-02 OVMax= 7.95D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -291.242845537696 Delta-E= -0.000566967386 Rises=F Damp=F + DIIS: error= 7.55D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -291.242845537696 IErMin= 3 ErrMin= 7.55D-04 + ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 3.49D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 + Coeff-Com: 0.669D-02-0.181D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.664D-02-0.180D+00 0.117D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=2.51D-04 MaxDP=2.29D-03 DE=-5.67D-04 OVMax= 2.74D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -291.242885869010 Delta-E= -0.000040331314 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -291.242885869010 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 1.31D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: 0.578D-03-0.263D-01-0.900D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.577D-03-0.263D-01-0.898D-01 0.112D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=6.37D-05 MaxDP=5.81D-04 DE=-4.03D-05 OVMax= 7.26D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -291.242887977787 Delta-E= -0.000002108776 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -291.242887977787 IErMin= 5 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 6.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01 + Coeff: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=8.24D-05 DE=-2.11D-06 OVMax= 1.33D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -291.242888036260 Delta-E= -0.000000058474 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -291.242888036260 IErMin= 6 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01 + Coeff: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.59D-05 DE=-5.85D-08 OVMax= 1.14D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -291.242888036777 Delta-E= -0.000000000517 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -291.242888036777 IErMin= 7 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00 + Coeff: 0.121D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=1.55D-06 DE=-5.17D-10 OVMax= 1.23D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -291.242888036783 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.31D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -291.242888036783 IErMin= 8 ErrMin= 1.31D-08 + ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-15 BMatP= 1.85D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01 + Coeff-Com: -0.933D-01 0.108D+01 + Coeff: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01 + Coeff: -0.933D-01 0.108D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=4.08D-09 MaxDP=5.17D-08 DE=-5.91D-12 OVMax= 3.37D-08 + + SCF Done: E(ROHF) = -291.242888037 A.U. after 8 cycles + NFock= 8 Conv=0.41D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.912139624883D+02 PE=-7.366768375627D+02 EE= 1.329181644231D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.00D-04 + Largest core mixing into a valence orbital is 9.19D-05 + Largest valence mixing into a core orbital is 2.00D-04 + Largest core mixing into a valence orbital is 9.19D-05 + Range of M.O.s used for correlation: 6 38 + NBasis= 38 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29 + Singles contribution to E2= -0.2863364461D-17 + Leave Link 801 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33345337 + LASXX= 15951 LTotXX= 15951 LenRXX= 33648 + LTotAB= 17697 MaxLAS= 50292 LenRXY= 0 + NonZer= 49599 LenScr= 720896 LnRSAI= 50292 + LnScr1= 720896 LExtra= 0 Total= 1525732 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33345337 + LASXX= 15951 LTotXX= 15951 LenRXX= 29676 + LTotAB= 13725 MaxLAS= 50292 LenRXY= 0 + NonZer= 45627 LenScr= 720896 LnRSAI= 50292 + LnScr1= 720896 LExtra= 0 Total= 1521760 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3052999836D-02 E2= -0.6008577988D-02 + alpha-beta T2 = 0.4356492180D-01 E2= -0.1043804278D+00 + beta-beta T2 = 0.3052999836D-02 E2= -0.6008577988D-02 + ANorm= 0.1024534490D+01 + E2 = -0.1163975837D+00 EUMP2 = -0.29135928562052D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29124288804D+03 E(PMP2)= -0.29135928562D+03 + Leave Link 804 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098977. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.26863598D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3041314D-02 conv= 1.00D-05. + RLE energy= -0.1144511620 + E3= -0.24884074D-01 EROMP3= -0.29138416969D+03 + E4(SDQ)= -0.50052899D-02 ROMP4(SDQ)= -0.29138917498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11441806 E(Corr)= -291.35730610 + NORM(A)= 0.10236206D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4786971D-01 conv= 1.00D-05. + RLE energy= -0.1208971074 + DE(Corr)= -0.13893886 E(CORR)= -291.38182690 Delta=-2.45D-02 + NORM(A)= 0.10264446D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0127382D-01 conv= 1.00D-05. + RLE energy= -0.1254528703 + DE(Corr)= -0.14051197 E(CORR)= -291.38340001 Delta=-1.57D-03 + NORM(A)= 0.10287522D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6631082D-01 conv= 1.00D-05. + RLE energy= -0.1404408658 + DE(Corr)= -0.14175256 E(CORR)= -291.38464060 Delta=-1.24D-03 + NORM(A)= 0.10371481D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2876144D-02 conv= 1.00D-05. + RLE energy= -0.1500152910 + DE(Corr)= -0.14562442 E(CORR)= -291.38851246 Delta=-3.87D-03 + NORM(A)= 0.10433132D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0084925D-02 conv= 1.00D-05. + RLE energy= -0.1473437035 + DE(Corr)= -0.14803921 E(CORR)= -291.39092725 Delta=-2.41D-03 + NORM(A)= 0.10415457D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.7164180D-04 conv= 1.00D-05. + RLE energy= -0.1473794579 + DE(Corr)= -0.14736746 E(CORR)= -291.39025550 Delta= 6.72D-04 + NORM(A)= 0.10415764D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6696214D-05 conv= 1.00D-05. + RLE energy= -0.1473777231 + DE(Corr)= -0.14737782 E(CORR)= -291.39026586 Delta=-1.04D-05 + NORM(A)= 0.10415755D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3204532D-05 conv= 1.00D-05. + RLE energy= -0.1473771036 + DE(Corr)= -0.14737731 E(CORR)= -291.39026534 Delta= 5.18D-07 + NORM(A)= 0.10415750D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9662336D-06 conv= 1.00D-05. + RLE energy= -0.1473771161 + DE(Corr)= -0.14737712 E(CORR)= -291.39026516 Delta= 1.83D-07 + NORM(A)= 0.10415750D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.4272265D-07 conv= 1.00D-05. + RLE energy= -0.1473771178 + DE(Corr)= -0.14737712 E(CORR)= -291.39026515 Delta= 6.88D-09 + NORM(A)= 0.10415749D+01 + CI/CC converged in 11 iterations to DelEn= 6.88D-09 Conv= 1.00D-07 ErrA1= 9.43D-07 Conv= 1.00D-05 + Largest amplitude= 2.77D-02 + Time for triples= 13.37 seconds. + T4(CCSD)= -0.24997963D-02 + T5(CCSD)= 0.58880901D-04 + CCSD(T)= -0.29139270607D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 16.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781 + Alpha occ. eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 + Alpha virt. eigenvalues -- 0.16920 0.16920 0.16920 0.21376 0.41510 + Alpha virt. eigenvalues -- 0.41510 0.41510 0.50930 0.50930 0.52318 + Alpha virt. eigenvalues -- 0.61222 0.61222 0.61222 0.78088 1.12933 + Alpha virt. eigenvalues -- 1.12933 1.12933 1.48235 1.48235 1.48235 + Alpha virt. eigenvalues -- 1.77174 1.77174 1.77174 1.97542 1.97542 + Alpha virt. eigenvalues -- 2.10130 2.26400 2.26400 2.26400 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781 + 1 1 Si 1S 1.00084 -0.26468 0.00000 0.00000 0.00000 + 2 2S -0.00309 1.03280 0.00000 0.00000 0.00000 + 3 3S 0.00069 0.03441 0.00000 0.00000 0.00000 + 4 4S -0.00068 -0.02451 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.99444 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99444 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99444 + 8 6PX 0.00000 0.00000 0.01866 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01866 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01866 + 11 7PX 0.00000 0.00000 -0.00349 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00349 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00349 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 16 8D-1 0.00000 0.00000 -0.00014 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00014 + 19 2 H 1S -0.00006 -0.00080 0.00061 0.00061 0.00061 + 20 2S 0.00013 0.00462 0.00067 0.00067 0.00067 + 21 3PX 0.00002 0.00006 -0.00035 -0.00034 -0.00034 + 22 3PY 0.00002 0.00006 -0.00034 -0.00035 -0.00034 + 23 3PZ 0.00002 0.00006 -0.00034 -0.00034 -0.00035 + 24 3 H 1S -0.00006 -0.00080 -0.00061 -0.00061 0.00061 + 25 2S 0.00013 0.00462 -0.00067 -0.00067 0.00067 + 26 3PX -0.00002 -0.00006 -0.00035 -0.00034 0.00034 + 27 3PY -0.00002 -0.00006 -0.00034 -0.00035 0.00034 + 28 3PZ 0.00002 0.00006 0.00034 0.00034 -0.00035 + 29 4 H 1S -0.00006 -0.00080 -0.00061 0.00061 -0.00061 + 30 2S 0.00013 0.00462 -0.00067 0.00067 -0.00067 + 31 3PX -0.00002 -0.00006 -0.00035 0.00034 -0.00034 + 32 3PY 0.00002 0.00006 0.00034 -0.00035 0.00034 + 33 3PZ -0.00002 -0.00006 -0.00034 0.00034 -0.00035 + 34 5 H 1S -0.00006 -0.00080 0.00061 -0.00061 -0.00061 + 35 2S 0.00013 0.00462 0.00067 -0.00067 -0.00067 + 36 3PX 0.00002 0.00006 -0.00035 0.00034 0.00034 + 37 3PY -0.00002 -0.00006 0.00034 -0.00035 -0.00034 + 38 3PZ -0.00002 -0.00006 0.00034 -0.00034 -0.00035 + 6 7 8 9 10 + (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V + Eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 0.16920 + 1 1 Si 1S 0.05571 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.22486 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.40904 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.23866 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.15945 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.15945 0.00000 + 7 5PZ 0.00000 0.00000 -0.15945 0.00000 -0.08222 + 8 6PX 0.00000 0.33482 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.33482 0.00000 + 10 6PZ 0.00000 0.00000 0.33482 0.00000 0.13764 + 11 7PX 0.00000 0.15148 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.15148 0.00000 + 13 7PZ 0.00000 0.00000 0.15148 0.00000 1.68279 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.09086 0.00000 + 16 8D-1 0.00000 0.09086 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.09086 0.00000 -0.09711 + 19 2 H 1S 0.17438 0.22219 0.22219 0.22219 -0.08999 + 20 2S 0.05330 0.13797 0.13797 0.13797 -0.83749 + 21 3PX -0.01000 -0.00392 -0.00868 -0.00868 0.00064 + 22 3PY -0.01000 -0.00868 -0.00868 -0.00392 0.00064 + 23 3PZ -0.01000 -0.00868 -0.00392 -0.00868 0.01483 + 24 3 H 1S 0.17438 -0.22219 0.22219 -0.22219 -0.08999 + 25 2S 0.05330 -0.13797 0.13797 -0.13797 -0.83749 + 26 3PX 0.01000 -0.00392 0.00868 -0.00868 -0.00064 + 27 3PY 0.01000 -0.00868 0.00868 -0.00392 -0.00064 + 28 3PZ -0.01000 0.00868 -0.00392 0.00868 0.01483 + 29 4 H 1S 0.17438 -0.22219 -0.22219 0.22219 0.08999 + 30 2S 0.05330 -0.13797 -0.13797 0.13797 0.83749 + 31 3PX 0.01000 -0.00392 -0.00868 0.00868 0.00064 + 32 3PY -0.01000 0.00868 0.00868 -0.00392 -0.00064 + 33 3PZ 0.01000 -0.00868 -0.00392 0.00868 0.01483 + 34 5 H 1S 0.17438 0.22219 -0.22219 -0.22219 0.08999 + 35 2S 0.05330 0.13797 -0.13797 -0.13797 0.83749 + 36 3PX -0.01000 -0.00392 0.00868 0.00868 -0.00064 + 37 3PY 0.01000 0.00868 -0.00868 -0.00392 0.00064 + 38 3PZ 0.01000 0.00868 -0.00392 -0.00868 0.01483 + 11 12 13 14 15 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.16920 0.16920 0.21376 0.41510 0.41510 + 1 1 Si 1S 0.00000 0.00000 0.04916 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.21026 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.42138 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.69987 0.00000 0.00000 + 5 5PX 0.00000 -0.08222 0.00000 0.00000 0.00000 + 6 5PY -0.08222 0.00000 0.00000 0.00000 -0.22520 + 7 5PZ 0.00000 0.00000 0.00000 -0.22520 0.00000 + 8 6PX 0.00000 0.13764 0.00000 0.00000 0.00000 + 9 6PY 0.13764 0.00000 0.00000 0.00000 0.99738 + 10 6PZ 0.00000 0.00000 0.00000 0.99738 0.00000 + 11 7PX 0.00000 1.68279 0.00000 0.00000 0.00000 + 12 7PY 1.68279 0.00000 0.00000 0.00000 -0.39127 + 13 7PZ 0.00000 0.00000 0.00000 -0.39127 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.09711 0.00000 0.00000 0.00000 0.22145 + 16 8D-1 0.00000 -0.09711 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.22145 0.00000 + 19 2 H 1S -0.08999 -0.08999 -0.03340 0.18155 0.18155 + 20 2S -0.83749 -0.83749 -1.15639 -0.56036 -0.56036 + 21 3PX 0.00064 0.01483 -0.00002 -0.00392 -0.00392 + 22 3PY 0.01483 0.00064 -0.00002 -0.00392 0.00777 + 23 3PZ 0.00064 0.00064 -0.00002 0.00777 -0.00392 + 24 3 H 1S 0.08999 0.08999 -0.03340 0.18155 -0.18155 + 25 2S 0.83749 0.83749 -1.15639 -0.56036 0.56036 + 26 3PX 0.00064 0.01483 0.00002 0.00392 -0.00392 + 27 3PY 0.01483 0.00064 0.00002 0.00392 0.00777 + 28 3PZ -0.00064 -0.00064 -0.00002 0.00777 0.00392 + 29 4 H 1S -0.08999 0.08999 -0.03340 -0.18155 0.18155 + 30 2S -0.83749 0.83749 -1.15639 0.56036 -0.56036 + 31 3PX -0.00064 0.01483 0.00002 -0.00392 0.00392 + 32 3PY 0.01483 -0.00064 -0.00002 0.00392 0.00777 + 33 3PZ -0.00064 0.00064 0.00002 0.00777 0.00392 + 34 5 H 1S 0.08999 -0.08999 -0.03340 -0.18155 -0.18155 + 35 2S 0.83749 -0.83749 -1.15639 0.56036 0.56036 + 36 3PX -0.00064 0.01483 -0.00002 0.00392 0.00392 + 37 3PY 0.01483 -0.00064 0.00002 -0.00392 0.00777 + 38 3PZ 0.00064 -0.00064 0.00002 0.00777 -0.00392 + 16 17 18 19 20 + (T2)--V (E)--V (E)--V (A1)--V (T2)--V + Eigenvalues -- 0.41510 0.50930 0.50930 0.52318 0.61222 + 1 1 Si 1S 0.00000 0.00000 0.00000 -0.05573 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.37236 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.78428 0.00000 + 4 4S 0.00000 0.00000 0.00000 4.44912 0.00000 + 5 5PX -0.22520 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.16316 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.99738 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.65727 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.39127 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 1.89229 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.94063 -0.12436 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.93980 + 16 8D-1 0.22145 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.12436 0.94063 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18155 0.00000 0.00000 -0.36175 0.18331 + 20 2S -0.56036 0.00000 0.00000 -0.78558 -1.15277 + 21 3PX 0.00777 -0.01381 0.03339 0.00748 0.04109 + 22 3PY -0.00392 -0.02201 -0.02865 0.00748 0.01431 + 23 3PZ -0.00392 0.03582 -0.00474 0.00748 0.04109 + 24 3 H 1S -0.18155 0.00000 0.00000 -0.36175 -0.18331 + 25 2S 0.56036 0.00000 0.00000 -0.78558 1.15277 + 26 3PX 0.00777 0.01381 -0.03339 -0.00748 0.04109 + 27 3PY -0.00392 0.02201 0.02865 -0.00748 0.01431 + 28 3PZ 0.00392 0.03582 -0.00474 0.00748 -0.04109 + 29 4 H 1S -0.18155 0.00000 0.00000 -0.36175 0.18331 + 30 2S 0.56036 0.00000 0.00000 -0.78558 -1.15277 + 31 3PX 0.00777 0.01381 -0.03339 -0.00748 -0.04109 + 32 3PY 0.00392 -0.02201 -0.02865 0.00748 0.01431 + 33 3PZ -0.00392 -0.03582 0.00474 -0.00748 -0.04109 + 34 5 H 1S 0.18155 0.00000 0.00000 -0.36175 -0.18331 + 35 2S -0.56036 0.00000 0.00000 -0.78558 1.15277 + 36 3PX 0.00777 -0.01381 0.03339 0.00748 -0.04109 + 37 3PY 0.00392 0.02201 0.02865 -0.00748 0.01431 + 38 3PZ 0.00392 -0.03582 0.00474 -0.00748 0.04109 + 21 22 23 24 25 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.61222 0.61222 0.78088 1.12933 1.12933 + 1 1 Si 1S 0.00000 0.00000 -0.08024 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.17522 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.81437 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.79499 0.00000 0.00000 + 5 5PX 0.00000 0.16316 0.00000 -0.13431 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.13431 + 7 5PZ 0.16316 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.65727 0.00000 0.48843 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.48843 + 10 6PZ -0.65727 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 1.89229 0.00000 0.02146 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.02146 + 13 7PZ 1.89229 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.91167 + 16 8D-1 0.00000 0.93980 0.00000 0.91167 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.93980 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18331 0.18331 0.58222 -0.73041 -0.73041 + 20 2S -1.15277 -1.15277 -1.53889 0.36153 0.36153 + 21 3PX 0.04109 0.01431 0.02444 -0.06397 -0.03272 + 22 3PY 0.04109 0.04109 0.02444 -0.03272 -0.06397 + 23 3PZ 0.01431 0.04109 0.02444 -0.03272 -0.03272 + 24 3 H 1S 0.18331 -0.18331 0.58222 0.73041 0.73041 + 25 2S -1.15277 1.15277 -1.53889 -0.36153 -0.36153 + 26 3PX -0.04109 0.01431 -0.02444 -0.06397 -0.03272 + 27 3PY -0.04109 0.04109 -0.02444 -0.03272 -0.06397 + 28 3PZ 0.01431 -0.04109 0.02444 0.03272 0.03272 + 29 4 H 1S -0.18331 -0.18331 0.58222 0.73041 -0.73041 + 30 2S 1.15277 1.15277 -1.53889 -0.36153 0.36153 + 31 3PX 0.04109 0.01431 -0.02444 -0.06397 0.03272 + 32 3PY -0.04109 -0.04109 0.02444 0.03272 -0.06397 + 33 3PZ 0.01431 0.04109 -0.02444 -0.03272 0.03272 + 34 5 H 1S -0.18331 0.18331 0.58222 -0.73041 0.73041 + 35 2S 1.15277 -1.15277 -1.53889 0.36153 -0.36153 + 36 3PX -0.04109 0.01431 0.02444 -0.06397 0.03272 + 37 3PY 0.04109 -0.04109 -0.02444 0.03272 -0.06397 + 38 3PZ 0.01431 -0.04109 -0.02444 0.03272 -0.03272 + 26 27 28 29 30 + (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V + Eigenvalues -- 1.12933 1.48235 1.48235 1.48235 1.77174 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.01953 + 7 5PZ -0.13431 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00581 + 10 6PZ 0.48843 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.30923 + 13 7PZ 0.02146 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.53484 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.91167 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.73041 0.00000 0.00000 0.00000 -0.14028 + 20 2S 0.36153 0.00000 0.00000 0.00000 0.10958 + 21 3PX -0.03272 0.00000 0.35431 0.35431 -0.17643 + 22 3PY -0.03272 0.35431 -0.35431 0.00000 0.49947 + 23 3PZ -0.06397 -0.35431 0.00000 -0.35431 -0.17643 + 24 3 H 1S -0.73041 0.00000 0.00000 0.00000 0.14028 + 25 2S 0.36153 0.00000 0.00000 0.00000 -0.10958 + 26 3PX 0.03272 0.00000 -0.35431 0.35431 -0.17643 + 27 3PY 0.03272 0.35431 0.35431 0.00000 0.49947 + 28 3PZ -0.06397 0.35431 0.00000 0.35431 0.17643 + 29 4 H 1S 0.73041 0.00000 0.00000 0.00000 -0.14028 + 30 2S -0.36153 0.00000 0.00000 0.00000 0.10958 + 31 3PX -0.03272 0.00000 0.35431 -0.35431 0.17643 + 32 3PY 0.03272 -0.35431 0.35431 0.00000 0.49947 + 33 3PZ -0.06397 -0.35431 0.00000 0.35431 0.17643 + 34 5 H 1S 0.73041 0.00000 0.00000 0.00000 0.14028 + 35 2S -0.36153 0.00000 0.00000 0.00000 -0.10958 + 36 3PX 0.03272 0.00000 -0.35431 -0.35431 0.17643 + 37 3PY -0.03272 -0.35431 -0.35431 0.00000 0.49947 + 38 3PZ -0.06397 0.35431 0.00000 -0.35431 -0.17643 + 31 32 33 34 35 + (T2)--V (T2)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.77174 1.77174 1.97542 1.97542 2.10130 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.04409 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06890 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.81088 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.06930 + 5 5PX 0.01953 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.01953 0.00000 0.00000 0.00000 + 8 6PX 0.00581 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00581 0.00000 0.00000 0.00000 + 11 7PX -0.30923 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.30923 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.56623 0.45239 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.53484 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.45239 0.56623 0.00000 + 18 8D-2 0.00000 0.53484 0.00000 0.00000 0.00000 + 19 2 H 1S -0.14028 -0.14028 0.00000 0.00000 -0.09551 + 20 2S 0.10958 0.10958 0.00000 0.00000 -0.47264 + 21 3PX 0.49947 -0.17643 0.45190 -0.17688 0.36741 + 22 3PY -0.17643 -0.17643 -0.07276 0.47980 0.36741 + 23 3PZ -0.17643 0.49947 -0.37914 -0.30292 0.36741 + 24 3 H 1S 0.14028 -0.14028 0.00000 0.00000 -0.09551 + 25 2S -0.10958 0.10958 0.00000 0.00000 -0.47264 + 26 3PX 0.49947 0.17643 -0.45190 0.17688 -0.36741 + 27 3PY -0.17643 0.17643 0.07276 -0.47980 -0.36741 + 28 3PZ 0.17643 0.49947 -0.37914 -0.30292 0.36741 + 29 4 H 1S 0.14028 0.14028 0.00000 0.00000 -0.09551 + 30 2S -0.10958 -0.10958 0.00000 0.00000 -0.47264 + 31 3PX 0.49947 -0.17643 -0.45190 0.17688 -0.36741 + 32 3PY 0.17643 0.17643 -0.07276 0.47980 0.36741 + 33 3PZ -0.17643 0.49947 0.37914 0.30292 -0.36741 + 34 5 H 1S -0.14028 0.14028 0.00000 0.00000 -0.09551 + 35 2S 0.10958 -0.10958 0.00000 0.00000 -0.47264 + 36 3PX 0.49947 0.17643 0.45190 -0.17688 0.36741 + 37 3PY 0.17643 -0.17643 0.07276 -0.47980 -0.36741 + 38 3PZ 0.17643 0.49947 0.37914 0.30292 -0.36741 + 36 37 38 + (T2)--V (T2)--V (T2)--V + Eigenvalues -- 2.26400 2.26400 2.26400 + 1 1 Si 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.19242 + 6 5PY -0.19242 0.00000 0.00000 + 7 5PZ 0.00000 -0.19242 0.00000 + 8 6PX 0.00000 0.00000 1.19004 + 9 6PY 1.19004 0.00000 0.00000 + 10 6PZ 0.00000 1.19004 0.00000 + 11 7PX 0.00000 0.00000 0.54176 + 12 7PY 0.54176 0.00000 0.00000 + 13 7PZ 0.00000 0.54176 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 1.02288 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 1.02288 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 1.02288 0.00000 + 19 2 H 1S -0.40168 -0.40168 -0.40168 + 20 2S -0.51193 -0.51193 -0.51193 + 21 3PX 0.44084 0.44084 0.37441 + 22 3PY 0.37441 0.44084 0.44084 + 23 3PZ 0.44084 0.37441 0.44084 + 24 3 H 1S 0.40168 -0.40168 0.40168 + 25 2S 0.51193 -0.51193 0.51193 + 26 3PX 0.44084 -0.44084 0.37441 + 27 3PY 0.37441 -0.44084 0.44084 + 28 3PZ -0.44084 0.37441 -0.44084 + 29 4 H 1S -0.40168 0.40168 0.40168 + 30 2S -0.51193 0.51193 0.51193 + 31 3PX -0.44084 0.44084 0.37441 + 32 3PY 0.37441 -0.44084 -0.44084 + 33 3PZ -0.44084 0.37441 0.44084 + 34 5 H 1S 0.40168 0.40168 -0.40168 + 35 2S 0.51193 0.51193 -0.51193 + 36 3PX -0.44084 -0.44084 0.37441 + 37 3PY 0.37441 0.44084 -0.44084 + 38 3PZ 0.44084 0.37441 -0.44084 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07484 + 2 2S -0.28899 1.11725 + 3 3S 0.01436 -0.05643 0.16850 + 4 4S 0.01910 -0.07898 0.09678 0.05756 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01433 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03483 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02763 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01462 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482 + 20 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133 + 21 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028 + 22 3PY -0.00055 0.00231 -0.00409 -0.00239 0.00105 + 23 3PZ -0.00055 0.00231 -0.00409 -0.00239 0.00105 + 24 3 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482 + 25 2S 0.00188 -0.00721 0.02196 0.01261 0.02133 + 26 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028 + 27 3PY 0.00055 -0.00231 0.00409 0.00239 0.00105 + 28 3PZ -0.00055 0.00231 -0.00409 -0.00239 -0.00105 + 29 4 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482 + 30 2S 0.00188 -0.00721 0.02196 0.01261 0.02133 + 31 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028 + 32 3PY -0.00055 0.00231 -0.00409 -0.00239 -0.00105 + 33 3PZ 0.00055 -0.00231 0.00409 0.00239 0.00105 + 34 5 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482 + 35 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133 + 36 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028 + 37 3PY 0.00055 -0.00231 0.00409 0.00239 -0.00105 + 38 3PZ 0.00055 -0.00231 0.00409 0.00239 -0.00105 + 6 7 8 9 10 + 6 5PY 1.01433 + 7 5PZ 0.00000 1.01433 + 8 6PX 0.00000 0.00000 0.11245 + 9 6PY -0.03483 0.00000 0.00000 0.11245 + 10 6PZ 0.00000 -0.03483 0.00000 0.00000 0.11245 + 11 7PX 0.00000 0.00000 0.05065 0.00000 0.00000 + 12 7PY -0.02763 0.00000 0.00000 0.05065 0.00000 + 13 7PZ 0.00000 -0.02763 0.00000 0.00000 0.05065 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.01462 0.00000 0.00000 0.03042 0.00000 + 16 8D-1 0.00000 0.00000 0.03042 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.01462 0.00000 0.00000 0.03042 + 19 2 H 1S -0.03482 -0.03482 0.07441 0.07441 0.07441 + 20 2S -0.02133 -0.02133 0.04621 0.04621 0.04621 + 21 3PX 0.00105 0.00105 -0.00132 -0.00291 -0.00291 + 22 3PY 0.00028 0.00105 -0.00291 -0.00132 -0.00291 + 23 3PZ 0.00105 0.00028 -0.00291 -0.00291 -0.00132 + 24 3 H 1S 0.03482 -0.03482 -0.07441 -0.07441 0.07441 + 25 2S 0.02133 -0.02133 -0.04621 -0.04621 0.04621 + 26 3PX 0.00105 -0.00105 -0.00132 -0.00291 0.00291 + 27 3PY 0.00028 -0.00105 -0.00291 -0.00132 0.00291 + 28 3PZ -0.00105 0.00028 0.00291 0.00291 -0.00132 + 29 4 H 1S -0.03482 0.03482 -0.07441 0.07441 -0.07441 + 30 2S -0.02133 0.02133 -0.04621 0.04621 -0.04621 + 31 3PX -0.00105 0.00105 -0.00132 0.00291 -0.00291 + 32 3PY 0.00028 -0.00105 0.00291 -0.00132 0.00291 + 33 3PZ -0.00105 0.00028 -0.00291 0.00291 -0.00132 + 34 5 H 1S 0.03482 0.03482 0.07441 -0.07441 -0.07441 + 35 2S 0.02133 0.02133 0.04621 -0.04621 -0.04621 + 36 3PX -0.00105 -0.00105 -0.00132 0.00291 0.00291 + 37 3PY 0.00028 0.00105 0.00291 -0.00132 -0.00291 + 38 3PZ 0.00105 0.00028 0.00291 -0.00291 -0.00132 + 11 12 13 14 15 + 11 7PX 0.02296 + 12 7PY 0.00000 0.02296 + 13 7PZ 0.00000 0.00000 0.02296 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.01376 0.00000 0.00000 0.00826 + 16 8D-1 0.01376 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.01376 0.00000 0.00000 + 19 2 H 1S 0.03366 0.03366 0.03366 0.00000 0.02019 + 20 2S 0.02090 0.02090 0.02090 0.00000 0.01254 + 21 3PX -0.00059 -0.00131 -0.00131 0.00000 -0.00079 + 22 3PY -0.00131 -0.00059 -0.00131 0.00000 -0.00036 + 23 3PZ -0.00131 -0.00131 -0.00059 0.00000 -0.00079 + 24 3 H 1S -0.03366 -0.03366 0.03366 0.00000 -0.02019 + 25 2S -0.02090 -0.02090 0.02090 0.00000 -0.01254 + 26 3PX -0.00059 -0.00131 0.00131 0.00000 -0.00079 + 27 3PY -0.00131 -0.00059 0.00131 0.00000 -0.00036 + 28 3PZ 0.00131 0.00131 -0.00059 0.00000 0.00079 + 29 4 H 1S -0.03366 0.03366 -0.03366 0.00000 0.02019 + 30 2S -0.02090 0.02090 -0.02090 0.00000 0.01254 + 31 3PX -0.00059 0.00131 -0.00131 0.00000 0.00079 + 32 3PY 0.00131 -0.00059 0.00131 0.00000 -0.00036 + 33 3PZ -0.00131 0.00131 -0.00059 0.00000 0.00079 + 34 5 H 1S 0.03366 -0.03366 -0.03366 0.00000 -0.02019 + 35 2S 0.02090 -0.02090 -0.02090 0.00000 -0.01254 + 36 3PX -0.00059 0.00131 0.00131 0.00000 0.00079 + 37 3PY 0.00131 -0.00059 -0.00131 0.00000 -0.00036 + 38 3PZ 0.00131 -0.00131 -0.00059 0.00000 -0.00079 + 16 17 18 19 20 + 16 8D-1 0.00826 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00826 + 19 2 H 1S 0.02019 0.00000 0.02019 0.17852 + 20 2S 0.01254 0.00000 0.01254 0.10126 0.05997 + 21 3PX -0.00036 0.00000 -0.00079 -0.00647 -0.00347 + 22 3PY -0.00079 0.00000 -0.00079 -0.00647 -0.00347 + 23 3PZ -0.00079 0.00000 -0.00036 -0.00647 -0.00347 + 24 3 H 1S -0.02019 0.00000 0.02019 -0.01896 -0.02137 + 25 2S -0.01254 0.00000 0.01254 -0.02137 -0.01617 + 26 3PX -0.00036 0.00000 0.00079 0.00087 -0.00001 + 27 3PY -0.00079 0.00000 0.00079 0.00087 -0.00001 + 28 3PZ 0.00079 0.00000 -0.00036 0.00124 0.00132 + 29 4 H 1S -0.02019 0.00000 -0.02019 -0.01896 -0.02137 + 30 2S -0.01254 0.00000 -0.01254 -0.02137 -0.01617 + 31 3PX -0.00036 0.00000 -0.00079 0.00087 -0.00001 + 32 3PY 0.00079 0.00000 0.00079 0.00124 0.00132 + 33 3PZ -0.00079 0.00000 -0.00036 0.00087 -0.00001 + 34 5 H 1S 0.02019 0.00000 -0.02019 -0.01896 -0.02137 + 35 2S 0.01254 0.00000 -0.01254 -0.02137 -0.01617 + 36 3PX -0.00036 0.00000 0.00079 0.00124 0.00132 + 37 3PY 0.00079 0.00000 -0.00079 0.00087 -0.00001 + 38 3PZ 0.00079 0.00000 -0.00036 0.00087 -0.00001 + 21 22 23 24 25 + 21 3PX 0.00027 + 22 3PY 0.00024 0.00027 + 23 3PZ 0.00024 0.00024 0.00027 + 24 3 H 1S -0.00087 -0.00087 0.00124 0.17852 + 25 2S 0.00001 0.00001 0.00132 0.10126 0.05997 + 26 3PX -0.00008 -0.00011 -0.00002 0.00647 0.00347 + 27 3PY -0.00011 -0.00008 -0.00002 0.00647 0.00347 + 28 3PZ 0.00002 0.00002 -0.00004 -0.00647 -0.00347 + 29 4 H 1S -0.00087 0.00124 -0.00087 -0.01896 -0.02137 + 30 2S 0.00001 0.00132 0.00001 -0.02137 -0.01617 + 31 3PX -0.00008 -0.00002 -0.00011 -0.00124 -0.00132 + 32 3PY 0.00002 -0.00004 0.00002 -0.00087 0.00001 + 33 3PZ -0.00011 -0.00002 -0.00008 0.00087 -0.00001 + 34 5 H 1S 0.00124 -0.00087 -0.00087 -0.01896 -0.02137 + 35 2S 0.00132 0.00001 0.00001 -0.02137 -0.01617 + 36 3PX -0.00004 0.00002 0.00002 -0.00087 0.00001 + 37 3PY -0.00002 -0.00008 -0.00011 -0.00124 -0.00132 + 38 3PZ -0.00002 -0.00011 -0.00008 0.00087 -0.00001 + 26 27 28 29 30 + 26 3PX 0.00027 + 27 3PY 0.00024 0.00027 + 28 3PZ -0.00024 -0.00024 0.00027 + 29 4 H 1S -0.00124 0.00087 -0.00087 0.17852 + 30 2S -0.00132 -0.00001 0.00001 0.10126 0.05997 + 31 3PX -0.00004 0.00002 -0.00002 0.00647 0.00347 + 32 3PY -0.00002 -0.00008 0.00011 -0.00647 -0.00347 + 33 3PZ 0.00002 0.00011 -0.00008 0.00647 0.00347 + 34 5 H 1S 0.00087 -0.00124 -0.00087 -0.01896 -0.02137 + 35 2S -0.00001 -0.00132 0.00001 -0.02137 -0.01617 + 36 3PX -0.00008 -0.00002 0.00011 -0.00087 0.00001 + 37 3PY 0.00002 -0.00004 -0.00002 0.00087 -0.00001 + 38 3PZ 0.00011 0.00002 -0.00008 -0.00124 -0.00132 + 31 32 33 34 35 + 31 3PX 0.00027 + 32 3PY -0.00024 0.00027 + 33 3PZ 0.00024 -0.00024 0.00027 + 34 5 H 1S 0.00087 -0.00087 -0.00124 0.17852 + 35 2S -0.00001 0.00001 -0.00132 0.10126 0.05997 + 36 3PX -0.00008 0.00011 -0.00002 -0.00647 -0.00347 + 37 3PY 0.00011 -0.00008 0.00002 0.00647 0.00347 + 38 3PZ 0.00002 -0.00002 -0.00004 0.00647 0.00347 + 36 37 38 + 36 3PX 0.00027 + 37 3PY -0.00024 0.00027 + 38 3PZ -0.00024 0.00024 0.00027 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07484 + 2 2S -0.28899 1.11725 + 3 3S 0.01436 -0.05643 0.16850 + 4 4S 0.01910 -0.07898 0.09678 0.05756 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01433 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03483 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02763 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01462 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482 + 20 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133 + 21 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028 + 22 3PY -0.00055 0.00231 -0.00409 -0.00239 0.00105 + 23 3PZ -0.00055 0.00231 -0.00409 -0.00239 0.00105 + 24 3 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482 + 25 2S 0.00188 -0.00721 0.02196 0.01261 0.02133 + 26 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028 + 27 3PY 0.00055 -0.00231 0.00409 0.00239 0.00105 + 28 3PZ -0.00055 0.00231 -0.00409 -0.00239 -0.00105 + 29 4 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482 + 30 2S 0.00188 -0.00721 0.02196 0.01261 0.02133 + 31 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028 + 32 3PY -0.00055 0.00231 -0.00409 -0.00239 -0.00105 + 33 3PZ 0.00055 -0.00231 0.00409 0.00239 0.00105 + 34 5 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482 + 35 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133 + 36 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028 + 37 3PY 0.00055 -0.00231 0.00409 0.00239 -0.00105 + 38 3PZ 0.00055 -0.00231 0.00409 0.00239 -0.00105 + 6 7 8 9 10 + 6 5PY 1.01433 + 7 5PZ 0.00000 1.01433 + 8 6PX 0.00000 0.00000 0.11245 + 9 6PY -0.03483 0.00000 0.00000 0.11245 + 10 6PZ 0.00000 -0.03483 0.00000 0.00000 0.11245 + 11 7PX 0.00000 0.00000 0.05065 0.00000 0.00000 + 12 7PY -0.02763 0.00000 0.00000 0.05065 0.00000 + 13 7PZ 0.00000 -0.02763 0.00000 0.00000 0.05065 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.01462 0.00000 0.00000 0.03042 0.00000 + 16 8D-1 0.00000 0.00000 0.03042 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.01462 0.00000 0.00000 0.03042 + 19 2 H 1S -0.03482 -0.03482 0.07441 0.07441 0.07441 + 20 2S -0.02133 -0.02133 0.04621 0.04621 0.04621 + 21 3PX 0.00105 0.00105 -0.00132 -0.00291 -0.00291 + 22 3PY 0.00028 0.00105 -0.00291 -0.00132 -0.00291 + 23 3PZ 0.00105 0.00028 -0.00291 -0.00291 -0.00132 + 24 3 H 1S 0.03482 -0.03482 -0.07441 -0.07441 0.07441 + 25 2S 0.02133 -0.02133 -0.04621 -0.04621 0.04621 + 26 3PX 0.00105 -0.00105 -0.00132 -0.00291 0.00291 + 27 3PY 0.00028 -0.00105 -0.00291 -0.00132 0.00291 + 28 3PZ -0.00105 0.00028 0.00291 0.00291 -0.00132 + 29 4 H 1S -0.03482 0.03482 -0.07441 0.07441 -0.07441 + 30 2S -0.02133 0.02133 -0.04621 0.04621 -0.04621 + 31 3PX -0.00105 0.00105 -0.00132 0.00291 -0.00291 + 32 3PY 0.00028 -0.00105 0.00291 -0.00132 0.00291 + 33 3PZ -0.00105 0.00028 -0.00291 0.00291 -0.00132 + 34 5 H 1S 0.03482 0.03482 0.07441 -0.07441 -0.07441 + 35 2S 0.02133 0.02133 0.04621 -0.04621 -0.04621 + 36 3PX -0.00105 -0.00105 -0.00132 0.00291 0.00291 + 37 3PY 0.00028 0.00105 0.00291 -0.00132 -0.00291 + 38 3PZ 0.00105 0.00028 0.00291 -0.00291 -0.00132 + 11 12 13 14 15 + 11 7PX 0.02296 + 12 7PY 0.00000 0.02296 + 13 7PZ 0.00000 0.00000 0.02296 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.01376 0.00000 0.00000 0.00826 + 16 8D-1 0.01376 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.01376 0.00000 0.00000 + 19 2 H 1S 0.03366 0.03366 0.03366 0.00000 0.02019 + 20 2S 0.02090 0.02090 0.02090 0.00000 0.01254 + 21 3PX -0.00059 -0.00131 -0.00131 0.00000 -0.00079 + 22 3PY -0.00131 -0.00059 -0.00131 0.00000 -0.00036 + 23 3PZ -0.00131 -0.00131 -0.00059 0.00000 -0.00079 + 24 3 H 1S -0.03366 -0.03366 0.03366 0.00000 -0.02019 + 25 2S -0.02090 -0.02090 0.02090 0.00000 -0.01254 + 26 3PX -0.00059 -0.00131 0.00131 0.00000 -0.00079 + 27 3PY -0.00131 -0.00059 0.00131 0.00000 -0.00036 + 28 3PZ 0.00131 0.00131 -0.00059 0.00000 0.00079 + 29 4 H 1S -0.03366 0.03366 -0.03366 0.00000 0.02019 + 30 2S -0.02090 0.02090 -0.02090 0.00000 0.01254 + 31 3PX -0.00059 0.00131 -0.00131 0.00000 0.00079 + 32 3PY 0.00131 -0.00059 0.00131 0.00000 -0.00036 + 33 3PZ -0.00131 0.00131 -0.00059 0.00000 0.00079 + 34 5 H 1S 0.03366 -0.03366 -0.03366 0.00000 -0.02019 + 35 2S 0.02090 -0.02090 -0.02090 0.00000 -0.01254 + 36 3PX -0.00059 0.00131 0.00131 0.00000 0.00079 + 37 3PY 0.00131 -0.00059 -0.00131 0.00000 -0.00036 + 38 3PZ 0.00131 -0.00131 -0.00059 0.00000 -0.00079 + 16 17 18 19 20 + 16 8D-1 0.00826 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00826 + 19 2 H 1S 0.02019 0.00000 0.02019 0.17852 + 20 2S 0.01254 0.00000 0.01254 0.10126 0.05997 + 21 3PX -0.00036 0.00000 -0.00079 -0.00647 -0.00347 + 22 3PY -0.00079 0.00000 -0.00079 -0.00647 -0.00347 + 23 3PZ -0.00079 0.00000 -0.00036 -0.00647 -0.00347 + 24 3 H 1S -0.02019 0.00000 0.02019 -0.01896 -0.02137 + 25 2S -0.01254 0.00000 0.01254 -0.02137 -0.01617 + 26 3PX -0.00036 0.00000 0.00079 0.00087 -0.00001 + 27 3PY -0.00079 0.00000 0.00079 0.00087 -0.00001 + 28 3PZ 0.00079 0.00000 -0.00036 0.00124 0.00132 + 29 4 H 1S -0.02019 0.00000 -0.02019 -0.01896 -0.02137 + 30 2S -0.01254 0.00000 -0.01254 -0.02137 -0.01617 + 31 3PX -0.00036 0.00000 -0.00079 0.00087 -0.00001 + 32 3PY 0.00079 0.00000 0.00079 0.00124 0.00132 + 33 3PZ -0.00079 0.00000 -0.00036 0.00087 -0.00001 + 34 5 H 1S 0.02019 0.00000 -0.02019 -0.01896 -0.02137 + 35 2S 0.01254 0.00000 -0.01254 -0.02137 -0.01617 + 36 3PX -0.00036 0.00000 0.00079 0.00124 0.00132 + 37 3PY 0.00079 0.00000 -0.00079 0.00087 -0.00001 + 38 3PZ 0.00079 0.00000 -0.00036 0.00087 -0.00001 + 21 22 23 24 25 + 21 3PX 0.00027 + 22 3PY 0.00024 0.00027 + 23 3PZ 0.00024 0.00024 0.00027 + 24 3 H 1S -0.00087 -0.00087 0.00124 0.17852 + 25 2S 0.00001 0.00001 0.00132 0.10126 0.05997 + 26 3PX -0.00008 -0.00011 -0.00002 0.00647 0.00347 + 27 3PY -0.00011 -0.00008 -0.00002 0.00647 0.00347 + 28 3PZ 0.00002 0.00002 -0.00004 -0.00647 -0.00347 + 29 4 H 1S -0.00087 0.00124 -0.00087 -0.01896 -0.02137 + 30 2S 0.00001 0.00132 0.00001 -0.02137 -0.01617 + 31 3PX -0.00008 -0.00002 -0.00011 -0.00124 -0.00132 + 32 3PY 0.00002 -0.00004 0.00002 -0.00087 0.00001 + 33 3PZ -0.00011 -0.00002 -0.00008 0.00087 -0.00001 + 34 5 H 1S 0.00124 -0.00087 -0.00087 -0.01896 -0.02137 + 35 2S 0.00132 0.00001 0.00001 -0.02137 -0.01617 + 36 3PX -0.00004 0.00002 0.00002 -0.00087 0.00001 + 37 3PY -0.00002 -0.00008 -0.00011 -0.00124 -0.00132 + 38 3PZ -0.00002 -0.00011 -0.00008 0.00087 -0.00001 + 26 27 28 29 30 + 26 3PX 0.00027 + 27 3PY 0.00024 0.00027 + 28 3PZ -0.00024 -0.00024 0.00027 + 29 4 H 1S -0.00124 0.00087 -0.00087 0.17852 + 30 2S -0.00132 -0.00001 0.00001 0.10126 0.05997 + 31 3PX -0.00004 0.00002 -0.00002 0.00647 0.00347 + 32 3PY -0.00002 -0.00008 0.00011 -0.00647 -0.00347 + 33 3PZ 0.00002 0.00011 -0.00008 0.00647 0.00347 + 34 5 H 1S 0.00087 -0.00124 -0.00087 -0.01896 -0.02137 + 35 2S -0.00001 -0.00132 0.00001 -0.02137 -0.01617 + 36 3PX -0.00008 -0.00002 0.00011 -0.00087 0.00001 + 37 3PY 0.00002 -0.00004 -0.00002 0.00087 -0.00001 + 38 3PZ 0.00011 0.00002 -0.00008 -0.00124 -0.00132 + 31 32 33 34 35 + 31 3PX 0.00027 + 32 3PY -0.00024 0.00027 + 33 3PZ 0.00024 -0.00024 0.00027 + 34 5 H 1S 0.00087 -0.00087 -0.00124 0.17852 + 35 2S -0.00001 0.00001 -0.00132 0.10126 0.05997 + 36 3PX -0.00008 0.00011 -0.00002 -0.00647 -0.00347 + 37 3PY 0.00011 -0.00008 0.00002 0.00647 0.00347 + 38 3PZ 0.00002 -0.00002 -0.00004 0.00647 0.00347 + 36 37 38 + 36 3PX 0.00027 + 37 3PY -0.00024 0.00027 + 38 3PZ -0.00024 0.00024 0.00027 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.14968 + 2 2S -0.15066 2.23449 + 3 3S -0.00083 -0.02090 0.33699 + 4 4S 0.00137 -0.04192 0.16517 0.11512 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02867 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02044 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00445 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 20 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 21 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 22 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 23 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 24 3 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 25 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 26 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 27 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 28 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 29 4 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 30 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 31 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 32 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 33 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 34 5 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 35 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 36 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 37 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 38 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 6 7 8 9 10 + 6 5PY 2.02867 + 7 5PZ 0.00000 2.02867 + 8 6PX 0.00000 0.00000 0.22490 + 9 6PY -0.02044 0.00000 0.00000 0.22490 + 10 6PZ 0.00000 -0.02044 0.00000 0.00000 0.22490 + 11 7PX 0.00000 0.00000 0.06434 0.00000 0.00000 + 12 7PY -0.00445 0.00000 0.00000 0.06434 0.00000 + 13 7PZ 0.00000 -0.00445 0.00000 0.00000 0.06434 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 20 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 21 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 22 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 23 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 24 3 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 25 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 26 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 27 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 28 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 29 4 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 30 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 31 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 32 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 33 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 34 5 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 35 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 36 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 37 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 38 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 11 12 13 14 15 + 11 7PX 0.04592 + 12 7PY 0.00000 0.04592 + 13 7PZ 0.00000 0.00000 0.04592 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01651 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 20 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 21 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 22 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 23 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 24 3 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 25 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 26 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 27 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 28 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 29 4 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 30 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 31 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 32 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 33 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 34 5 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 35 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 36 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 37 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 38 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 16 17 18 19 20 + 16 8D-1 0.01651 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.01651 + 19 2 H 1S 0.01086 0.00000 0.01086 0.35704 + 20 2S 0.00311 0.00000 0.00311 0.13870 0.11995 + 21 3PX 0.00014 0.00000 0.00001 0.00000 0.00000 + 22 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 23 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000 + 24 3 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 25 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 26 3PX 0.00014 0.00000 0.00001 0.00001 0.00000 + 27 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 + 28 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000 + 29 4 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 30 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 31 3PX 0.00014 0.00000 0.00001 0.00001 0.00000 + 32 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 33 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000 + 34 5 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 35 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 36 3PX 0.00014 0.00000 0.00001 0.00000 0.00000 + 37 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 + 38 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000 + 21 22 23 24 25 + 21 3PX 0.00053 + 22 3PY 0.00000 0.00053 + 23 3PZ 0.00000 0.00000 0.00053 + 24 3 H 1S 0.00001 0.00001 0.00000 0.35704 + 25 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380 + 30 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 34 5 H 1S 0.00000 0.00001 0.00001 -0.00024 -0.00380 + 35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 26 27 28 29 30 + 26 3PX 0.00053 + 27 3PY 0.00000 0.00053 + 28 3PZ 0.00000 0.00000 0.00053 + 29 4 H 1S 0.00000 0.00001 0.00001 0.35704 + 30 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380 + 35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00053 + 32 3PY 0.00000 0.00053 + 33 3PZ 0.00000 0.00000 0.00053 + 34 5 H 1S 0.00001 0.00001 0.00000 0.35704 + 35 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00053 + 37 3PY 0.00000 0.00053 + 38 3PZ 0.00000 0.00000 0.00053 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00139 1.00069 1.00069 0.00000 + 3 3S 0.73159 0.36580 0.36580 0.00000 + 4 4S 0.41859 0.20929 0.20929 0.00000 + 5 5PX 1.99272 0.99636 0.99636 0.00000 + 6 5PY 1.99272 0.99636 0.99636 0.00000 + 7 5PZ 1.99272 0.99636 0.99636 0.00000 + 8 6PX 0.49524 0.24762 0.24762 0.00000 + 9 6PY 0.49524 0.24762 0.24762 0.00000 + 10 6PZ 0.49524 0.24762 0.24762 0.00000 + 11 7PX 0.23897 0.11948 0.11948 0.00000 + 12 7PY 0.23897 0.11948 0.11948 0.00000 + 13 7PZ 0.23897 0.11948 0.11948 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.07309 0.03655 0.03655 0.00000 + 16 8D-1 0.07309 0.03655 0.03655 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.07309 0.03655 0.03655 0.00000 + 19 2 H 1S 0.72941 0.36471 0.36471 0.00000 + 20 2S 0.36996 0.18498 0.18498 0.00000 + 21 3PX 0.00424 0.00212 0.00212 0.00000 + 22 3PY 0.00424 0.00212 0.00212 0.00000 + 23 3PZ 0.00424 0.00212 0.00212 0.00000 + 24 3 H 1S 0.72941 0.36471 0.36471 0.00000 + 25 2S 0.36996 0.18498 0.18498 0.00000 + 26 3PX 0.00424 0.00212 0.00212 0.00000 + 27 3PY 0.00424 0.00212 0.00212 0.00000 + 28 3PZ 0.00424 0.00212 0.00212 0.00000 + 29 4 H 1S 0.72941 0.36471 0.36471 0.00000 + 30 2S 0.36996 0.18498 0.18498 0.00000 + 31 3PX 0.00424 0.00212 0.00212 0.00000 + 32 3PY 0.00424 0.00212 0.00212 0.00000 + 33 3PZ 0.00424 0.00212 0.00212 0.00000 + 34 5 H 1S 0.72941 0.36471 0.36471 0.00000 + 35 2S 0.36996 0.18498 0.18498 0.00000 + 36 3PX 0.00424 0.00212 0.00212 0.00000 + 37 3PY 0.00424 0.00212 0.00212 0.00000 + 38 3PZ 0.00424 0.00212 0.00212 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 Si 11.925353 0.406581 0.406581 0.406581 0.406581 + 2 H 0.406581 0.755987 -0.016829 -0.016829 -0.016829 + 3 H 0.406581 -0.016829 0.755987 -0.016829 -0.016829 + 4 H 0.406581 -0.016829 -0.016829 0.755987 -0.016829 + 5 H 0.406581 -0.016829 -0.016829 -0.016829 0.755987 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.448322 0.000000 + 2 H -0.112081 0.000000 + 3 H -0.112081 0.000000 + 4 H -0.112081 0.000000 + 5 H -0.112081 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 69.0353 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8778 YY= -16.8778 ZZ= -16.8778 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= -1.4443 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.4622 YYYY= -43.4622 ZZZZ= -43.4622 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.4146 XXZZ= -14.4146 YYZZ= -14.4146 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.130182261446D+01 E-N=-7.366768376608D+02 KE= 2.912139624883D+02 + Symmetry A KE= 2.130946667407D+02 + Symmetry B1 KE= 2.603976524923D+01 + Symmetry B2 KE= 2.603976524923D+01 + Symmetry B3 KE= 2.603976524923D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.781400 92.240049 + 2 (A1)--O -6.131882 13.243913 + 3 (T2)--O -4.237805 12.197911 + 4 (T2)--O -4.237805 12.197911 + 5 (T2)--O -4.237805 12.197911 + 6 (A1)--O -0.732667 1.063372 + 7 (T2)--O -0.484636 0.821971 + 8 (T2)--O -0.484636 0.821971 + 9 (T2)--O -0.484636 0.821971 + 10 (T2)--V 0.169205 0.478527 + 11 (T2)--V 0.169205 0.478527 + 12 (T2)--V 0.169205 0.478527 + 13 (A1)--V 0.213756 1.049942 + 14 (T2)--V 0.415097 1.294423 + 15 (T2)--V 0.415097 1.294423 + 16 (T2)--V 0.415097 1.294423 + 17 (E)--V 0.509300 0.951576 + 18 (E)--V 0.509300 0.951576 + 19 (A1)--V 0.523182 0.957838 + 20 (T2)--V 0.612220 1.333537 + 21 (T2)--V 0.612220 1.333537 + 22 (T2)--V 0.612220 1.333537 + 23 (A1)--V 0.780880 2.071958 + 24 (T2)--V 1.129332 2.091133 + 25 (T2)--V 1.129332 2.091133 + 26 (T2)--V 1.129332 2.091133 + 27 (T1)--V 1.482354 1.838496 + 28 (T1)--V 1.482354 1.838496 + 29 (T1)--V 1.482354 1.838496 + 30 (T2)--V 1.771737 2.127880 + 31 (T2)--V 1.771737 2.127880 + 32 (T2)--V 1.771737 2.127880 + 33 (E)--V 1.975422 2.332601 + 34 (E)--V 1.975422 2.332601 + 35 (A1)--V 2.101302 2.881269 + 36 (T2)--V 2.263998 3.171979 + 37 (T2)--V 2.263998 3.171979 + 38 (T2)--V 2.263998 3.171979 + Total kinetic energy from orbitals= 2.912139624883D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1 + ,1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1, + 1.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1- + A1\HF=-291.242888\MP2=-291.3592856\MP3=-291.3841697\PUHF=-291.242888\P + MP2-0=-291.3592856\MP4SDQ=-291.389175\CCSD=-291.3902652\CCSD(T)=-291.3 + 927061\RMSD=4.076e-09\PG=TD [O(Si1),4C3(H1)]\\@ + + + SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. + Job cpu time: 0 days 0 hours 0 minutes 18.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:12:32 2019. diff --git a/Ref/Molecules/g09/SiO.inp b/Ref/Molecules/g09/SiO.inp deleted file mode 100644 index d408fec..0000000 --- a/Ref/Molecules/g09/SiO.inp +++ /dev/null @@ -1,9 +0,0 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint - -G2 - -0,1 -Si -O,1,sio - -sio=1.51282579 diff --git a/Ref/Molecules/g09/SiO.out b/Ref/Molecules/g09/SiO.out new file mode 100644 index 0000000..5c5b698 --- /dev/null +++ b/Ref/Molecules/g09/SiO.out @@ -0,0 +1,1449 @@ + Entering Gaussian System, Link 0=g09 + Input=SiO.inp + Output=SiO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40052.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40053. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:12:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + O 1 sio + Variables: + sio 1.51283 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 16 + AtmWgt= 27.9769284 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.512826 + --------------------------------------------------------------------- + Stoichiometry OSi + Framework group C*V[C*(OSi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.550118 + 2 8 0 0.000000 0.000000 -0.962707 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177 + Leave Link 202 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.039573247224 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.039573247224 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.039573247224 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.039573247224 + 0.2750000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -1.819253182642 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 -1.819253182642 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -1.819253182642 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.819253182642 + 0.1185000000D+01 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 39.1769149851 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 5.68D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -363.536470503659 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014234. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -363.609743030062 + DIIS: error= 8.00D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -363.609743030062 IErMin= 1 ErrMin= 8.00D-02 + ErrMax= 8.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-01 BMatP= 2.31D-01 + IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.285 Goal= None Shift= 0.000 + GapD= 0.285 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.79D-02 MaxDP=2.07D-01 OVMax= 3.03D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -363.683997865421 Delta-E= -0.074254835360 Rises=F Damp=T + DIIS: error= 2.80D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -363.683997865421 IErMin= 2 ErrMin= 2.80D-02 + ErrMax= 2.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 2.31D-01 + IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01 + Coeff-Com: 0.226D-01 0.977D+00 + Coeff-En: 0.120D+00 0.880D+00 + Coeff: 0.499D-01 0.950D+00 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.98D-03 MaxDP=3.56D-02 DE=-7.43D-02 OVMax= 1.75D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -363.788487850202 Delta-E= -0.104489984780 Rises=F Damp=F + DIIS: error= 6.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -363.788487850202 IErMin= 3 ErrMin= 6.22D-03 + ErrMax= 6.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.57D-02 + IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02 + Coeff-Com: -0.641D-01 0.363D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.601D-01 0.340D-01 0.103D+01 + Gap= 0.486 Goal= None Shift= 0.000 + RMSDP=1.05D-03 MaxDP=9.07D-03 DE=-1.04D-01 OVMax= 1.45D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -363.789799797163 Delta-E= -0.001311946962 Rises=F Damp=F + DIIS: error= 8.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -363.789799797163 IErMin= 4 ErrMin= 8.02D-04 + ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 1.10D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 + Coeff-Com: 0.228D-01-0.300D-01-0.308D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.226D-01-0.297D-01-0.306D+00 0.131D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=3.68D-04 MaxDP=2.89D-03 DE=-1.31D-03 OVMax= 5.08D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -363.789868042104 Delta-E= -0.000068244940 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -363.789868042104 IErMin= 5 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 2.44D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: -0.463D-03 0.175D-02 0.756D-03-0.114D+00 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.463D-03 0.175D-02 0.755D-03-0.114D+00 0.111D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=5.92D-05 MaxDP=4.55D-04 DE=-6.82D-05 OVMax= 8.46D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -363.789869791243 Delta-E= -0.000001749139 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -363.789869791243 IErMin= 6 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 5.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-02 0.180D-02 0.983D-02-0.162D-01-0.249D+00 0.126D+01 + Coeff: -0.124D-02 0.180D-02 0.983D-02-0.162D-01-0.249D+00 0.126D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.28D-04 DE=-1.75D-06 OVMax= 2.64D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -363.789870002717 Delta-E= -0.000000211474 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -363.789870002717 IErMin= 7 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D-03-0.569D-03-0.544D-02 0.165D-01 0.327D-01-0.643D+00 + Coeff-Com: 0.160D+01 + Coeff: 0.422D-03-0.569D-03-0.544D-02 0.165D-01 0.327D-01-0.643D+00 + Coeff: 0.160D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=8.22D-06 MaxDP=8.87D-05 DE=-2.11D-07 OVMax= 1.24D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -363.789870033761 Delta-E= -0.000000031044 Rises=F Damp=F + DIIS: error= 2.41D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -363.789870033761 IErMin= 8 ErrMin= 2.41D-06 + ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-04 0.317D-04 0.112D-02-0.341D-02 0.787D-02 0.990D-01 + Coeff-Com: -0.398D+00 0.129D+01 + Coeff: -0.378D-04 0.317D-04 0.112D-02-0.341D-02 0.787D-02 0.990D-01 + Coeff: -0.398D+00 0.129D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=9.55D-07 MaxDP=1.01D-05 DE=-3.10D-08 OVMax= 1.13D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -363.789870034250 Delta-E= -0.000000000489 Rises=F Damp=F + DIIS: error= 4.48D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -363.789870034250 IErMin= 9 ErrMin= 4.48D-07 + ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 2.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.583D-05 0.992D-05-0.489D-04 0.159D-03-0.145D-02-0.263D-02 + Coeff-Com: 0.211D-01-0.135D+00 0.112D+01 + Coeff: -0.583D-05 0.992D-05-0.489D-04 0.159D-03-0.145D-02-0.263D-02 + Coeff: 0.211D-01-0.135D+00 0.112D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=9.17D-08 MaxDP=8.60D-07 DE=-4.89D-10 OVMax= 7.16D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -363.789870034255 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.80D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -363.789870034255 IErMin=10 ErrMin= 6.80D-08 + ErrMax= 6.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 5.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-06-0.301D-06 0.167D-04-0.770D-04 0.446D-03 0.341D-03 + Coeff-Com: -0.452D-02 0.301D-01-0.336D+00 0.131D+01 + Coeff: 0.282D-06-0.301D-06 0.167D-04-0.770D-04 0.446D-03 0.341D-03 + Coeff: -0.452D-02 0.301D-01-0.336D+00 0.131D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.96D-08 MaxDP=1.68D-07 DE=-4.83D-12 OVMax= 1.75D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -363.789870034255 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.43D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -363.789870034255 IErMin=11 ErrMin= 4.43D-09 + ErrMax= 4.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-16 BMatP= 1.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.861D-07 0.754D-07-0.152D-05 0.118D-04-0.911D-04 0.637D-04 + Coeff-Com: 0.515D-03-0.421D-02 0.536D-01-0.282D+00 0.123D+01 + Coeff: -0.861D-07 0.754D-07-0.152D-05 0.118D-04-0.911D-04 0.637D-04 + Coeff: 0.515D-03-0.421D-02 0.536D-01-0.282D+00 0.123D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.96D-09 MaxDP=1.69D-08 DE=-1.71D-13 OVMax= 2.46D-08 + + SCF Done: E(ROHF) = -363.789870034 A.U. after 11 cycles + NFock= 11 Conv=0.20D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.637574677153D+02 PE=-9.464685404152D+02 EE= 1.797442876806D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 8.92D-05 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 8.92D-05 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.3597291260D-16 + Leave Link 801 at Tue Mar 26 00:12:34 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33357229 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 807726 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33357229 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805677 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1380989259D-01 E2= -0.3596272268D-01 + alpha-beta T2 = 0.8128223014D-01 E2= -0.2013820820D+00 + beta-beta T2 = 0.1380989259D-01 E2= -0.3596272268D-01 + ANorm= 0.1053044166D+01 + E2 = -0.2733075273D+00 EUMP2 = -0.36406317756158D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.36378987003D+03 E(PMP2)= -0.36406317756D+03 + Leave Link 804 at Tue Mar 26 00:12:34 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= -0.32112677D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2216757D-02 conv= 1.00D-05. + RLE energy= -0.2694770272 + E3= 0.70962168D-02 EROMP3= -0.36405608134D+03 + E4(SDQ)= -0.17041047D-01 ROMP4(SDQ)= -0.36407312239D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26942258 E(Corr)= -364.05929261 + NORM(A)= 0.10507054D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.7101080D-01 conv= 1.00D-05. + RLE energy= -0.2680278432 + DE(Corr)= -0.26112455 E(CORR)= -364.05099458 Delta= 8.30D-03 + NORM(A)= 0.10503195D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7175151D-01 conv= 1.00D-05. + RLE energy= -0.2718559904 + DE(Corr)= -0.26431205 E(CORR)= -364.05418208 Delta=-3.19D-03 + NORM(A)= 0.10535644D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.1751077D-01 conv= 1.00D-05. + RLE energy= -0.2876017134 + DE(Corr)= -0.26654732 E(CORR)= -364.05641736 Delta=-2.24D-03 + NORM(A)= 0.11247392D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.2075011D-01 conv= 1.00D-05. + RLE energy= -0.2783372769 + DE(Corr)= -0.30202046 E(CORR)= -364.09189049 Delta=-3.55D-02 + NORM(A)= 0.10673922D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.5503815D-02 conv= 1.00D-05. + RLE energy= -0.2790417176 + DE(Corr)= -0.27654752 E(CORR)= -364.06641755 Delta= 2.55D-02 + NORM(A)= 0.10712625D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2224342D-03 conv= 1.00D-05. + RLE energy= -0.2789681861 + DE(Corr)= -0.27886495 E(CORR)= -364.06873498 Delta=-2.32D-03 + NORM(A)= 0.10715534D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4785893D-03 conv= 1.00D-05. + RLE energy= -0.2789672276 + DE(Corr)= -0.27898217 E(CORR)= -364.06885221 Delta=-1.17D-04 + NORM(A)= 0.10715707D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.9138115D-04 conv= 1.00D-05. + RLE energy= -0.2789679310 + DE(Corr)= -0.27896586 E(CORR)= -364.06883589 Delta= 1.63D-05 + NORM(A)= 0.10715779D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5048016D-04 conv= 1.00D-05. + RLE energy= -0.2789656247 + DE(Corr)= -0.27896310 E(CORR)= -364.06883314 Delta= 2.76D-06 + NORM(A)= 0.10715844D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.0934833D-05 conv= 1.00D-05. + RLE energy= -0.2789657367 + DE(Corr)= -0.27896631 E(CORR)= -364.06883634 Delta=-3.20D-06 + NORM(A)= 0.10715827D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8106055D-05 conv= 1.00D-05. + RLE energy= -0.2789658492 + DE(Corr)= -0.27896553 E(CORR)= -364.06883557 Delta= 7.72D-07 + NORM(A)= 0.10715832D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.3519159D-06 conv= 1.00D-05. + RLE energy= -0.2789657706 + DE(Corr)= -0.27896575 E(CORR)= -364.06883578 Delta=-2.17D-07 + NORM(A)= 0.10715832D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.5930714D-06 conv= 1.00D-05. + RLE energy= -0.2789658168 + DE(Corr)= -0.27896578 E(CORR)= -364.06883582 Delta=-3.42D-08 + NORM(A)= 0.10715832D+01 + CI/CC converged in 14 iterations to DelEn=-3.42D-08 Conv= 1.00D-07 ErrA1= 2.59D-06 Conv= 1.00D-05 + Largest amplitude= 7.14D-02 + Time for triples= 4.43 seconds. + T4(CCSD)= -0.14443953D-01 + T5(CCSD)= 0.27972342D-02 + CCSD(T)= -0.36408048254D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:12:55 2019, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -68.82698 -20.53436 -6.17606 -4.27770 -4.27690 + Alpha occ. eigenvalues -- -4.27690 -1.26483 -0.60839 -0.46867 -0.46867 + Alpha occ. eigenvalues -- -0.43179 + Alpha virt. eigenvalues -- 0.05521 0.05521 0.18124 0.38342 0.46532 + Alpha virt. eigenvalues -- 0.46532 0.52828 0.52828 0.55364 0.65658 + Alpha virt. eigenvalues -- 0.65658 0.96194 1.34903 1.34903 1.38456 + Alpha virt. eigenvalues -- 2.03586 3.00059 3.00059 3.12766 3.12766 + Alpha virt. eigenvalues -- 3.50974 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -68.82698 -20.53436 -6.17606 -4.27770 -4.27690 + 1 1 Si 1S 1.00085 0.00002 -0.26481 -0.00042 0.00000 + 2 2S -0.00314 0.00013 1.03244 0.00162 0.00000 + 3 3S 0.00064 0.00067 0.03088 -0.00130 0.00000 + 4 4S -0.00022 0.00120 -0.00898 -0.00025 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99417 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00002 0.00004 -0.00055 0.99425 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02023 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00015 -0.00104 -0.00306 0.01872 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00321 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00003 -0.00089 -0.00041 -0.00206 0.00000 + 14 8D 0 0.00009 0.00053 0.00185 -0.00063 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00025 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00001 0.99720 -0.00058 0.00210 0.00000 + 20 2S 0.00004 0.01529 0.00132 -0.00359 0.00000 + 21 3S -0.00024 -0.00510 -0.00342 -0.00031 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00061 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ -0.00002 0.00110 0.00133 -0.00496 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ -0.00017 -0.00152 -0.00300 0.00017 0.00000 + 28 6D 0 -0.00004 0.00000 0.00066 -0.00194 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00037 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -4.27690 -1.26483 -0.60839 -0.46867 -0.46867 + 1 1 Si 1S 0.00000 0.02181 0.05060 0.00000 0.00000 + 2 2S 0.00000 -0.09174 -0.19621 0.00000 0.00000 + 3 3S 0.00000 0.13606 0.41409 0.00000 0.00000 + 4 4S 0.00000 0.04155 0.19612 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.09975 0.00000 + 6 5PY 0.99417 0.00000 0.00000 0.00000 -0.09975 + 7 5PZ 0.00000 0.08563 0.04131 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.21214 0.00000 + 9 6PY 0.02023 0.00000 0.00000 0.00000 0.21214 + 10 6PZ 0.00000 -0.11833 -0.06320 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.15574 0.00000 + 12 7PY -0.00321 0.00000 0.00000 0.00000 0.15574 + 13 7PZ 0.00000 -0.01316 0.07712 0.00000 0.00000 + 14 8D 0 0.00000 0.05333 0.03016 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.10087 0.00000 + 16 8D-1 0.00025 0.00000 0.00000 0.00000 -0.10087 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.21348 0.07163 0.00000 0.00000 + 20 2S 0.00000 0.44739 -0.16052 0.00000 0.00000 + 21 3S 0.00000 0.46489 -0.28382 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.54187 0.00000 + 23 4PY 0.00061 0.00000 0.00000 0.00000 0.54187 + 24 4PZ 0.00000 0.09819 0.45724 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.41114 0.00000 + 26 5PY -0.00007 0.00000 0.00000 0.00000 0.41114 + 27 5PZ 0.00000 0.03401 0.28396 0.00000 0.00000 + 28 6D 0 0.00000 0.01692 0.02078 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.02620 0.00000 + 30 6D-1 0.00037 0.00000 0.00000 0.00000 0.02620 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O V V V V + Eigenvalues -- -0.43179 0.05521 0.05521 0.18124 0.38342 + 1 1 Si 1S 0.03588 0.00000 0.00000 -0.01061 -0.07953 + 2 2S -0.15659 0.00000 0.00000 0.09373 -0.12211 + 3 3S 0.26796 0.00000 0.00000 0.01051 -1.68377 + 4 4S 0.52104 0.00000 0.00000 -0.62340 1.86339 + 5 5PX 0.00000 0.00000 -0.15194 0.00000 0.00000 + 6 5PY 0.00000 -0.15194 0.00000 0.00000 0.00000 + 7 5PZ -0.16690 0.00000 0.00000 -0.04964 0.12094 + 8 6PX 0.00000 0.00000 0.31183 0.00000 0.00000 + 9 6PY 0.00000 0.31183 0.00000 0.00000 0.00000 + 10 6PZ 0.37207 0.00000 0.00000 0.04937 -0.56084 + 11 7PX 0.00000 0.00000 0.77985 0.00000 0.00000 + 12 7PY 0.00000 0.77985 0.00000 0.00000 0.00000 + 13 7PZ 0.16525 0.00000 0.00000 1.11037 0.31910 + 14 8D 0 -0.05543 0.00000 0.00000 0.18885 0.05296 + 15 8D+1 0.00000 0.00000 0.11596 0.00000 0.00000 + 16 8D-1 0.00000 0.11596 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00062 0.00000 0.00000 -0.07044 0.01293 + 20 2S 0.00468 0.00000 0.00000 0.06963 0.00784 + 21 3S 0.04360 0.00000 0.00000 0.70252 -0.29467 + 22 4PX 0.00000 0.00000 -0.25371 0.00000 0.00000 + 23 4PY 0.00000 -0.25371 0.00000 0.00000 0.00000 + 24 4PZ -0.35012 0.00000 0.00000 0.13526 0.07698 + 25 5PX 0.00000 0.00000 -0.32307 0.00000 0.00000 + 26 5PY 0.00000 -0.32307 0.00000 0.00000 0.00000 + 27 5PZ -0.24669 0.00000 0.00000 0.13622 -0.06231 + 28 6D 0 -0.01644 0.00000 0.00000 0.01125 -0.00941 + 29 6D+1 0.00000 0.00000 -0.00151 0.00000 0.00000 + 30 6D-1 0.00000 -0.00151 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.46532 0.46532 0.52828 0.52828 0.55364 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.02189 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.03903 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.45503 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.87134 + 5 5PX 0.00000 -0.30709 0.00000 0.00000 0.00000 + 6 5PY -0.30709 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.16859 + 8 6PX 0.00000 1.30161 0.00000 0.00000 0.00000 + 9 6PY 1.30161 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.61052 + 11 7PX 0.00000 -1.08359 0.00000 0.00000 0.00000 + 12 7PY -1.08359 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 1.06598 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.94781 + 15 8D+1 0.00000 0.08249 0.00000 0.00000 0.00000 + 16 8D-1 0.08249 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.99867 0.00000 + 18 8D-2 0.00000 0.00000 0.99867 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02209 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.06542 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.99411 + 22 4PX 0.00000 -0.04901 0.00000 0.00000 0.00000 + 23 4PY -0.04901 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23979 + 25 5PX 0.00000 0.01952 0.00000 0.00000 0.00000 + 26 5PY 0.01952 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.18605 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.02181 + 29 6D+1 0.00000 0.01813 0.00000 0.00000 0.00000 + 30 6D-1 0.01813 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.01730 0.00000 + 32 6D-2 0.00000 0.00000 0.01730 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.65658 0.65658 0.96194 1.34903 1.34903 + 1 1 Si 1S 0.00000 0.00000 -0.05287 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.11913 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.26823 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.18842 0.00000 0.00000 + 5 5PX 0.00000 0.03796 0.00000 0.00000 0.00379 + 6 5PY 0.03796 0.00000 0.00000 0.00379 0.00000 + 7 5PZ 0.00000 0.00000 -0.25944 0.00000 0.00000 + 8 6PX 0.00000 -0.14478 0.00000 0.00000 -0.08824 + 9 6PY -0.14478 0.00000 0.00000 -0.08824 0.00000 + 10 6PZ 0.00000 0.00000 1.79950 0.00000 0.00000 + 11 7PX 0.00000 -0.15482 0.00000 0.00000 -0.29800 + 12 7PY -0.15482 0.00000 0.00000 -0.29800 0.00000 + 13 7PZ 0.00000 0.00000 -0.10243 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -1.09044 0.00000 0.00000 + 15 8D+1 0.00000 1.11739 0.00000 0.00000 0.33160 + 16 8D-1 1.11739 0.00000 0.00000 0.33160 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.10167 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.23978 0.00000 0.00000 + 21 3S 0.00000 0.00000 1.48648 0.00000 0.00000 + 22 4PX 0.00000 0.25905 0.00000 0.00000 -0.96994 + 23 4PY 0.25905 0.00000 0.00000 -0.96994 0.00000 + 24 4PZ 0.00000 0.00000 0.00312 0.00000 0.00000 + 25 5PX 0.00000 0.46536 0.00000 0.00000 1.28798 + 26 5PY 0.46536 0.00000 0.00000 1.28798 0.00000 + 27 5PZ 0.00000 0.00000 1.66604 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 -0.01624 0.00000 0.00000 + 29 6D+1 0.00000 -0.01390 0.00000 0.00000 -0.04915 + 30 6D-1 -0.01390 0.00000 0.00000 -0.04915 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.38456 2.03586 3.00059 3.00059 3.12766 + 1 1 Si 1S -0.00338 -0.01693 0.00000 0.00000 0.00000 + 2 2S 0.16276 -0.06355 0.00000 0.00000 0.00000 + 3 3S 0.29312 -0.51379 0.00000 0.00000 0.00000 + 4 4S -0.24435 -0.86793 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.04192 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.10108 -0.06044 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.19750 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.08081 0.91263 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02181 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.17800 0.63413 0.00000 0.00000 0.00000 + 14 8D 0 -0.56806 -0.62691 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.31664 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.08564 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.08564 0.00000 + 19 2 O 1S -0.00951 0.00821 0.00000 0.00000 0.00000 + 20 2S 0.07155 -1.85910 0.00000 0.00000 0.00000 + 21 3S 0.34389 3.29754 0.00000 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.09332 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.99814 0.01000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.27102 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ -0.95815 0.97702 0.00000 0.00000 0.00000 + 28 6D 0 0.03321 -0.20282 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 1.03304 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 1.00219 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 1.00219 0.00000 + 31 32 + V V + Eigenvalues -- 3.12766 3.50974 + 1 1 Si 1S 0.00000 -0.03468 + 2 2S 0.00000 -0.11831 + 3 3S 0.00000 -0.99659 + 4 4S 0.00000 -0.26044 + 5 5PX 0.00000 0.00000 + 6 5PY 0.04192 0.00000 + 7 5PZ 0.00000 -0.10988 + 8 6PX 0.00000 0.00000 + 9 6PY -0.19750 0.00000 + 10 6PZ 0.00000 1.27082 + 11 7PX 0.00000 0.00000 + 12 7PY -0.02181 0.00000 + 13 7PZ 0.00000 0.11944 + 14 8D 0 0.00000 -0.66510 + 15 8D+1 0.00000 0.00000 + 16 8D-1 0.31664 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.03193 + 20 2S 0.00000 -0.75630 + 21 3S 0.00000 2.03437 + 22 4PX 0.00000 0.00000 + 23 4PY -0.09332 0.00000 + 24 4PZ 0.00000 -0.05558 + 25 5PX 0.00000 0.00000 + 26 5PY 0.27102 0.00000 + 27 5PZ 0.00000 1.17549 + 28 6D 0 0.00000 1.09239 + 29 6D+1 0.00000 0.00000 + 30 6D-1 1.03304 0.00000 + 31 6D+2 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07614 + 2 2S -0.29409 1.13739 + 3 3S 0.02600 -0.10381 0.26274 + 4 4S 0.03168 -0.13315 0.22621 0.31175 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99832 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00232 0.01121 -0.01728 -0.07555 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00105 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00823 -0.03813 0.05731 0.17658 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01873 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00962 -0.04023 0.07441 0.10068 0.00000 + 14 8D 0 0.00031 -0.00022 0.00495 -0.02076 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01031 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00088 0.00516 0.00110 0.00605 0.00000 + 20 2S 0.00150 -0.00893 -0.00429 -0.01045 0.00000 + 21 3S -0.00199 0.00268 -0.04270 -0.01361 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05345 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.01234 -0.04253 0.10892 -0.08869 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.04108 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00688 -0.02330 0.05601 -0.07141 0.00000 + 28 6D 0 0.00062 -0.00238 0.00653 -0.00379 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00224 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99832 + 7 5PZ 0.00000 1.02542 + 8 6PX 0.00000 0.00000 0.04541 + 9 6PY -0.00105 0.00000 0.00000 0.04541 + 10 6PZ 0.00000 -0.05622 0.00000 0.00000 0.15680 + 11 7PX 0.00000 0.00000 0.03297 0.00000 0.00000 + 12 7PY -0.01873 0.00000 0.00000 0.03297 0.00000 + 13 7PZ 0.00000 -0.02756 0.00000 0.00000 0.05813 + 14 8D 0 0.00000 0.01444 0.00000 0.00000 -0.02886 + 15 8D+1 0.00000 0.00000 -0.02139 0.00000 0.00000 + 16 8D-1 0.01031 0.00000 0.00000 -0.02139 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.01309 0.00000 0.00000 0.01951 + 20 2S 0.00000 0.02732 0.00000 0.00000 -0.04114 + 21 3S 0.00000 0.02050 0.00000 0.00000 -0.02084 + 22 4PX 0.00000 0.00000 0.11497 0.00000 0.00000 + 23 4PY -0.05345 0.00000 0.00000 0.11497 0.00000 + 24 4PZ 0.00000 0.08079 0.00000 0.00000 -0.17089 + 25 5PX 0.00000 0.00000 0.08722 0.00000 0.00000 + 26 5PY -0.04108 0.00000 0.00000 0.08722 0.00000 + 27 5PZ 0.00000 0.05598 0.00000 0.00000 -0.11374 + 28 6D 0 0.00000 0.00312 0.00000 0.00000 -0.00947 + 29 6D+1 0.00000 0.00000 0.00556 0.00000 0.00000 + 30 6D-1 -0.00224 0.00000 0.00000 0.00556 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.02426 + 12 7PY 0.00000 0.02426 + 13 7PZ 0.00000 0.00000 0.03343 + 14 8D 0 0.00000 0.00000 -0.00754 0.00683 + 15 8D+1 -0.01571 0.00000 0.00000 0.00000 0.01018 + 16 8D-1 0.00000 -0.01571 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00734 -0.00866 0.00000 + 20 2S 0.00000 0.00000 -0.01750 0.01877 0.00000 + 21 3S 0.00000 0.00000 -0.02079 0.01381 0.00000 + 22 4PX 0.08439 0.00000 0.00000 0.00000 -0.05466 + 23 4PY 0.00000 0.08439 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 -0.02388 0.03844 0.00000 + 25 5PX 0.06403 0.00000 0.00000 0.00000 -0.04147 + 26 5PY 0.00000 0.06403 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 -0.01931 0.02405 0.00000 + 28 6D 0 0.00000 0.00000 -0.00133 0.00244 0.00000 + 29 6D+1 0.00408 0.00000 0.00000 0.00000 -0.00264 + 30 6D-1 0.00000 0.00408 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01018 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 1.04512 + 20 2S 0.00000 0.00000 0.00000 -0.09177 0.22619 + 21 3S 0.00000 0.00000 0.00000 -0.12469 0.25367 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY -0.05466 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.01309 -0.03107 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY -0.04147 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.01172 -0.03155 + 28 6D 0 0.00000 0.00000 0.00000 -0.00212 0.00417 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 -0.00264 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.29861 + 22 4PX 0.00000 0.29362 + 23 4PY 0.00000 0.00000 0.29362 + 24 4PZ -0.09940 0.00000 0.00000 0.34132 + 25 5PX 0.00000 0.22279 0.00000 0.00000 0.16904 + 26 5PY 0.00000 0.00000 0.22279 0.00000 0.00000 + 27 5PZ -0.07552 0.00000 0.00000 0.21954 0.00000 + 28 6D 0 0.00125 0.00000 0.00000 0.01693 0.00000 + 29 6D+1 0.00000 0.01419 0.00000 0.00000 0.01077 + 30 6D-1 0.00000 0.00000 0.01419 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.16904 + 27 5PZ 0.00000 0.14266 + 28 6D 0 0.00000 0.01053 0.00099 + 29 6D+1 0.00000 0.00000 0.00000 0.00069 + 30 6D-1 0.01077 0.00000 0.00000 0.00000 0.00069 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07614 + 2 2S -0.29409 1.13739 + 3 3S 0.02600 -0.10381 0.26274 + 4 4S 0.03168 -0.13315 0.22621 0.31175 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99832 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00232 0.01121 -0.01728 -0.07555 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00105 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00823 -0.03813 0.05731 0.17658 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01873 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00962 -0.04023 0.07441 0.10068 0.00000 + 14 8D 0 0.00031 -0.00022 0.00495 -0.02076 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01031 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00088 0.00516 0.00110 0.00605 0.00000 + 20 2S 0.00150 -0.00893 -0.00429 -0.01045 0.00000 + 21 3S -0.00199 0.00268 -0.04270 -0.01361 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05345 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.01234 -0.04253 0.10892 -0.08869 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.04108 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00688 -0.02330 0.05601 -0.07141 0.00000 + 28 6D 0 0.00062 -0.00238 0.00653 -0.00379 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00224 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99832 + 7 5PZ 0.00000 1.02542 + 8 6PX 0.00000 0.00000 0.04541 + 9 6PY -0.00105 0.00000 0.00000 0.04541 + 10 6PZ 0.00000 -0.05622 0.00000 0.00000 0.15680 + 11 7PX 0.00000 0.00000 0.03297 0.00000 0.00000 + 12 7PY -0.01873 0.00000 0.00000 0.03297 0.00000 + 13 7PZ 0.00000 -0.02756 0.00000 0.00000 0.05813 + 14 8D 0 0.00000 0.01444 0.00000 0.00000 -0.02886 + 15 8D+1 0.00000 0.00000 -0.02139 0.00000 0.00000 + 16 8D-1 0.01031 0.00000 0.00000 -0.02139 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.01309 0.00000 0.00000 0.01951 + 20 2S 0.00000 0.02732 0.00000 0.00000 -0.04114 + 21 3S 0.00000 0.02050 0.00000 0.00000 -0.02084 + 22 4PX 0.00000 0.00000 0.11497 0.00000 0.00000 + 23 4PY -0.05345 0.00000 0.00000 0.11497 0.00000 + 24 4PZ 0.00000 0.08079 0.00000 0.00000 -0.17089 + 25 5PX 0.00000 0.00000 0.08722 0.00000 0.00000 + 26 5PY -0.04108 0.00000 0.00000 0.08722 0.00000 + 27 5PZ 0.00000 0.05598 0.00000 0.00000 -0.11374 + 28 6D 0 0.00000 0.00312 0.00000 0.00000 -0.00947 + 29 6D+1 0.00000 0.00000 0.00556 0.00000 0.00000 + 30 6D-1 -0.00224 0.00000 0.00000 0.00556 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.02426 + 12 7PY 0.00000 0.02426 + 13 7PZ 0.00000 0.00000 0.03343 + 14 8D 0 0.00000 0.00000 -0.00754 0.00683 + 15 8D+1 -0.01571 0.00000 0.00000 0.00000 0.01018 + 16 8D-1 0.00000 -0.01571 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00734 -0.00866 0.00000 + 20 2S 0.00000 0.00000 -0.01750 0.01877 0.00000 + 21 3S 0.00000 0.00000 -0.02079 0.01381 0.00000 + 22 4PX 0.08439 0.00000 0.00000 0.00000 -0.05466 + 23 4PY 0.00000 0.08439 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 -0.02388 0.03844 0.00000 + 25 5PX 0.06403 0.00000 0.00000 0.00000 -0.04147 + 26 5PY 0.00000 0.06403 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 -0.01931 0.02405 0.00000 + 28 6D 0 0.00000 0.00000 -0.00133 0.00244 0.00000 + 29 6D+1 0.00408 0.00000 0.00000 0.00000 -0.00264 + 30 6D-1 0.00000 0.00408 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01018 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 1.04512 + 20 2S 0.00000 0.00000 0.00000 -0.09177 0.22619 + 21 3S 0.00000 0.00000 0.00000 -0.12469 0.25367 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY -0.05466 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.01309 -0.03107 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY -0.04147 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.01172 -0.03155 + 28 6D 0 0.00000 0.00000 0.00000 -0.00212 0.00417 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 -0.00264 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.29861 + 22 4PX 0.00000 0.29362 + 23 4PY 0.00000 0.00000 0.29362 + 24 4PZ -0.09940 0.00000 0.00000 0.34132 + 25 5PX 0.00000 0.22279 0.00000 0.00000 0.16904 + 26 5PY 0.00000 0.00000 0.22279 0.00000 0.00000 + 27 5PZ -0.07552 0.00000 0.00000 0.21954 0.00000 + 28 6D 0 0.00125 0.00000 0.00000 0.01693 0.00000 + 29 6D+1 0.00000 0.01419 0.00000 0.00000 0.01077 + 30 6D-1 0.00000 0.00000 0.01419 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.16904 + 27 5PZ 0.00000 0.14266 + 28 6D 0 0.00000 0.01053 0.00099 + 29 6D+1 0.00000 0.00000 0.00000 0.00069 + 30 6D-1 0.01077 0.00000 0.00000 0.00000 0.00069 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15228 + 2 2S -0.15332 2.27478 + 3 3S -0.00150 -0.03845 0.52548 + 4 4S 0.00227 -0.07067 0.38607 0.62351 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99663 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00062 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00302 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00006 0.00045 0.00000 + 20 2S 0.00000 -0.00009 -0.00142 -0.00449 0.00000 + 21 3S -0.00003 0.00036 -0.02962 -0.01189 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.00026 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00001 -0.00095 0.03029 -0.01386 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00310 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00035 -0.00901 0.05397 -0.04943 0.00000 + 28 6D 0 0.00000 -0.00010 0.00113 -0.00016 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99663 + 7 5PZ 0.00000 2.05084 + 8 6PX 0.00000 0.00000 0.09083 + 9 6PY -0.00062 0.00000 0.00000 0.09083 + 10 6PZ 0.00000 -0.03300 0.00000 0.00000 0.31359 + 11 7PX 0.00000 0.00000 0.04188 0.00000 0.00000 + 12 7PY -0.00302 0.00000 0.00000 0.04188 0.00000 + 13 7PZ 0.00000 -0.00444 0.00000 0.00000 0.07384 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00199 + 20 2S 0.00000 -0.00060 0.00000 0.00000 0.02364 + 21 3S 0.00000 -0.00225 0.00000 0.00000 0.01896 + 22 4PX 0.00000 0.00000 0.01730 0.00000 0.00000 + 23 4PY -0.00026 0.00000 0.00000 0.01730 0.00000 + 24 4PZ 0.00000 -0.00347 0.00000 0.00000 0.07393 + 25 5PX 0.00000 0.00000 0.05335 0.00000 0.00000 + 26 5PY -0.00310 0.00000 0.00000 0.05335 0.00000 + 27 5PZ 0.00000 -0.01218 0.00000 0.00000 0.09419 + 28 6D 0 0.00000 -0.00024 0.00000 0.00000 0.00217 + 29 6D+1 0.00000 0.00000 0.00112 0.00000 0.00000 + 30 6D-1 -0.00003 0.00000 0.00000 0.00112 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.04853 + 12 7PY 0.00000 0.04853 + 13 7PZ 0.00000 0.00000 0.06686 + 14 8D 0 0.00000 0.00000 0.00000 0.01366 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02035 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.00091 -0.00165 0.00000 + 20 2S 0.00000 0.00000 0.01168 0.01569 0.00000 + 21 3S 0.00000 0.00000 0.02389 0.01209 0.00000 + 22 4PX 0.01483 0.00000 0.00000 0.00000 0.02155 + 23 4PY 0.00000 0.01483 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00138 0.01423 0.00000 + 25 5PX 0.05042 0.00000 0.00000 0.00000 0.04042 + 26 5PY 0.00000 0.05042 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00132 0.00337 0.00000 + 28 6D 0 0.00000 0.00000 -0.00004 0.00019 0.00000 + 29 6D+1 0.00033 0.00000 0.00000 0.00000 0.00095 + 30 6D-1 0.00000 0.00033 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.02035 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 2.09023 + 20 2S 0.00000 0.00000 0.00000 -0.04133 0.45239 + 21 3S 0.00000 0.00000 0.00000 -0.04584 0.40192 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.02155 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.04042 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00095 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.59722 + 22 4PX 0.00000 0.58725 + 23 4PY 0.00000 0.00000 0.58725 + 24 4PZ 0.00000 0.00000 0.00000 0.68264 + 25 5PX 0.00000 0.22335 0.00000 0.00000 0.33808 + 26 5PY 0.00000 0.00000 0.22335 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.22010 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.33808 + 27 5PZ 0.00000 0.28532 + 28 6D 0 0.00000 0.00000 0.00199 + 29 6D+1 0.00000 0.00000 0.00000 0.00137 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00137 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00253 1.00127 1.00127 0.00000 + 3 3S 0.92600 0.46300 0.46300 0.00000 + 4 4S 0.86178 0.43089 0.43089 0.00000 + 5 5PX 1.98961 0.99480 0.99480 0.00000 + 6 5PY 1.98961 0.99480 0.99480 0.00000 + 7 5PZ 1.99467 0.99734 0.99734 0.00000 + 8 6PX 0.20386 0.10193 0.10193 0.00000 + 9 6PY 0.20386 0.10193 0.10193 0.00000 + 10 6PZ 0.56533 0.28266 0.28266 0.00000 + 11 7PX 0.15297 0.07649 0.07649 0.00000 + 12 7PY 0.15297 0.07649 0.07649 0.00000 + 13 7PZ 0.17358 0.08679 0.08679 0.00000 + 14 8D 0 0.05759 0.02879 0.02879 0.00000 + 15 8D+1 0.08327 0.04164 0.04164 0.00000 + 16 8D-1 0.08327 0.04164 0.04164 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 1.99902 0.99951 0.99951 0.00000 + 20 2S 0.85738 0.42869 0.42869 0.00000 + 21 3S 0.96482 0.48241 0.48241 0.00000 + 22 4PX 0.86402 0.43201 0.43201 0.00000 + 23 4PY 0.86402 0.43201 0.43201 0.00000 + 24 4PZ 1.00431 0.50216 0.50216 0.00000 + 25 5PX 0.70252 0.35126 0.35126 0.00000 + 26 5PY 0.70252 0.35126 0.35126 0.00000 + 27 5PZ 0.58800 0.29400 0.29400 0.00000 + 28 6D 0 0.00492 0.00246 0.00246 0.00000 + 29 6D+1 0.00374 0.00187 0.00187 0.00000 + 30 6D-1 0.00374 0.00187 0.00187 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 12.808228 0.632729 + 2 O 0.632729 7.926314 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.000000 0.000000 + 2 O 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.559043 0.000000 + 2 O -0.559043 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.559043 0.000000 + 2 O -0.559043 0.000000 + Electronic spatial extent (au): = 80.9473 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 3.4394 Tot= 3.4394 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.9985 YY= -15.9985 ZZ= -20.9164 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6393 YY= 1.6393 ZZ= -3.2786 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.6631 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5951 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.5951 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.5916 YYYY= -19.5916 ZZZZ= -86.6522 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.5305 XXZZ= -16.8196 YYZZ= -16.8196 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.917691498509D+01 E-N=-9.464685404513D+02 KE= 3.637574677153D+02 + Symmetry A1 KE= 3.073913789797D+02 + Symmetry A2 KE=-3.875288598054D-51 + Symmetry B1 KE= 2.818304436778D+01 + Symmetry B2 KE= 2.818304436778D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -68.826976 92.241740 + 2 O -20.534364 29.206048 + 3 O -6.176059 13.253368 + 4 O -4.277700 12.192867 + 5 O -4.276899 12.192091 + 6 O -4.276899 12.192091 + 7 O -1.264826 2.892729 + 8 O -0.608391 2.280639 + 9 O -0.468670 1.899431 + 10 O -0.468670 1.899431 + 11 O -0.431795 1.628299 + 12 V 0.055213 0.964166 + 13 V 0.055213 0.964166 + 14 V 0.181240 0.751058 + 15 V 0.383420 1.552749 + 16 V 0.465316 1.955827 + 17 V 0.465316 1.955827 + 18 V 0.528279 0.962948 + 19 V 0.528279 0.962948 + 20 V 0.553636 1.538931 + 21 V 0.656582 1.379908 + 22 V 0.656582 1.379908 + 23 V 0.961941 2.968489 + 24 V 1.349027 3.713697 + 25 V 1.349027 3.713697 + 26 V 1.384560 4.130403 + 27 V 2.035858 4.179317 + 28 V 3.000591 4.163954 + 29 V 3.000591 4.163954 + 30 V 3.127662 4.380639 + 31 V 3.127662 4.380639 + 32 V 3.509737 5.069818 + Total kinetic energy from orbitals= 3.637574677153D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:12:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282579\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-363.78987\MP2=-364.0631776\MP3=- + 364.0560813\PUHF=-363.78987\PMP2-0=-364.0631776\MP4SDQ=-364.0731224\CC + SD=-364.0688358\CCSD(T)=-364.0804825\RMSD=1.961e-09\PG=C*V [C*(O1Si1)] + \\@ + + + EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. + Job cpu time: 0 days 0 hours 0 minutes 10.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:12:55 2019. diff --git a/Ref/Molecules/g09/BeH.inp b/Ref/Molecules/g09/VDZ/BeH.inp similarity index 50% rename from Ref/Molecules/g09/BeH.inp rename to Ref/Molecules/g09/VDZ/BeH.inp index 91cd15e..d8fe062 100644 --- a/Ref/Molecules/g09/BeH.inp +++ b/Ref/Molecules/g09/VDZ/BeH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/BeH.out b/Ref/Molecules/g09/VDZ/BeH.out new file mode 100644 index 0000000..d840d94 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/BeH.out @@ -0,0 +1,993 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813 + 0.2380000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1059900525107 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1364074205373 + DIIS: error= 2.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02 + ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03 + IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.160 Goal= None Shift= 0.000 + GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T + DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02 + ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03 + IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 + Coeff-Com: -0.739D+00 0.174D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.656D+00 0.166D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F + DIIS: error= 8.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03 + ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03 + IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02 + Coeff-Com: -0.492D+00 0.906D+00 0.586D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.448D+00 0.825D+00 0.623D+00 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F + DIIS: error= 4.44D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03 + ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 + Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F + DIIS: error= 2.85D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03 + ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02 + Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01 + Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01 + Coeff-Com: 0.107D+01 + Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01 + Coeff: 0.107D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01 + Coeff-Com: -0.239D+00 0.123D+01 + Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01 + Coeff: -0.239D+00 0.123D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 8.88D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08 + ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03 + Coeff-Com: 0.484D-01-0.367D+00 0.132D+01 + Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03 + Coeff: 0.484D-01-0.367D+00 0.132D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.30D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08 + ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03 + Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01 + Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03 + Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.30D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08 + ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04 + Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01 + Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04 + Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.40D-10 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10 + ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05 + Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01 + Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05 + Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10 + + SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles + NFock= 12 Conv=0.13D-09 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.62D-04 + Largest core mixing into a valence orbital is 8.84D-05 + Largest valence mixing into a core orbital is 2.87D-04 + Largest core mixing into a valence orbital is 7.81D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0 + NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17 + Singles contribution to E2= -0.1402127199D-03 + Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33383804 + LASXX= 1396 LTotXX= 1396 LenRXX= 1396 + LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729852 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33383804 + LASXX= 729 LTotXX= 729 LenRXX= 3780 + LTotAB= 720 MaxLAS= 3780 LenRXY= 720 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725396 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7708596037D-03 E2= -0.1191880949D-02 + alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1006721678D+01 + E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02 + Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.77803956D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05. + RLE energy= -0.0273110292 + E3= -0.74101610D-02 EROMP3= -0.15184523746D+02 + E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144 + NORM(A)= 0.10065115D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05. + RLE energy= -0.0279024170 + DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03 + NORM(A)= 0.10068282D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05. + RLE energy= -0.0294520485 + DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04 + NORM(A)= 0.10077943D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05. + RLE energy= 0.0069383008 + DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04 + NORM(A)= 0.10191858D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05. + RLE energy= -0.0341299735 + DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02 + NORM(A)= 0.10122214D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05. + RLE energy= -0.0385590819 + DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02 + NORM(A)= 0.10167070D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05. + RLE energy= -0.0383885203 + DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03 + NORM(A)= 0.10163320D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05. + RLE energy= -0.0384020899 + DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05 + NORM(A)= 0.10163602D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05. + RLE energy= -0.0383837773 + DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06 + NORM(A)= 0.10163202D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05. + RLE energy= -0.0383884057 + DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06 + NORM(A)= 0.10163292D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05. + RLE energy= -0.0383884389 + DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06 + NORM(A)= 0.10163293D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05. + RLE energy= -0.0383884341 + DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08 + NORM(A)= 0.10163293D+01 + CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05 + Largest amplitude= 4.03D-02 + Time for triples= 0.39 seconds. + T4(CCSD)= -0.40353201D-03 + T5(CCSD)= -0.47927977D-05 + CCSD(T)= -0.15188237812D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971 + Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408 + Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742 + Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252 + Alpha virt. eigenvalues -- 2.27779 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970 + 1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000 + 2 2S 0.01271 0.27579 0.37305 0.00000 0.00000 + 3 3S -0.00449 0.14738 0.45150 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033 + 5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000 + 6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647 + 8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000 + 9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000 + 10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703 + 12 6D-1 0.00000 0.00000 0.00000 0.00703 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000 + 16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068 + 18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000 + 19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210 + 1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470 + 2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327 + 3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144 + 4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000 + 5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000 + 6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124 + 7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000 + 8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000 + 9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903 + 10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564 + 11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000 + 12 6D-1 0.00000 0.00000 0.00980 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230 + 16 2S 1.73297 0.00907 0.00000 0.00000 1.60740 + 17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000 + 18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000 + 19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334 + 4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734 + 7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333 + 11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454 + 16 2S 0.00000 0.00000 0.00000 0.00000 2.80762 + 17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149 + 16 17 18 19 + V V V V + Eigenvalues -- 1.17795 1.81252 1.81252 2.27779 + 1 1 Be 1S 0.05283 0.00000 0.00000 -0.05978 + 2 2S -0.32692 0.00000 0.00000 -1.11976 + 3 3S 0.22966 0.00000 0.00000 -0.48287 + 4 4PX 0.00000 -0.23622 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.23622 0.00000 + 6 4PZ 0.64541 0.00000 0.00000 1.27279 + 7 5PX 0.00000 -0.02665 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.02665 0.00000 + 9 5PZ -0.17474 0.00000 0.00000 0.33342 + 10 6D 0 -0.92689 0.00000 0.00000 -0.80553 + 11 6D+1 0.00000 0.48451 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.48451 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 1.57044 0.00000 0.00000 0.76036 + 16 2S -0.75707 0.00000 0.00000 1.45066 + 17 3PX 0.00000 1.12259 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.12259 0.00000 + 19 3PZ -0.14315 0.00000 0.00000 1.38554 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.02899 + 2 2S -0.06971 0.21539 + 3 3S -0.08046 0.20902 0.22559 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02271 0.09486 0.16017 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02767 0.08411 0.11012 0.00000 0.00000 + 10 6D 0 -0.00706 0.01741 0.01420 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03351 0.06425 0.00325 0.00000 0.00000 + 16 2S -0.01908 0.03467 -0.00020 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00105 0.00470 0.00146 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24782 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.12308 0.00000 0.00000 0.06879 + 10 6D 0 -0.00052 0.00000 0.00000 0.00338 0.00173 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.15078 0.00000 0.00000 -0.04967 0.01232 + 16 2S -0.08730 0.00000 0.00000 -0.02928 0.00688 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00729 0.00000 0.00000 -0.00207 0.00075 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17484 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09951 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00953 + 16 17 18 19 + 16 2S 0.05665 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00541 0.00000 0.00000 0.00053 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.01294 + 2 2S -0.02245 0.07622 + 3 3S -0.02326 0.04059 0.02174 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.03230 -0.06712 -0.03588 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00507 -0.01231 -0.00657 0.00000 0.00000 + 10 6D 0 -0.00460 0.01016 0.00543 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04913 0.11022 0.05888 0.00000 0.00000 + 16 2S -0.02849 0.06237 0.03333 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00158 0.00624 0.00332 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.05927 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.01086 0.00000 0.00000 0.00199 + 10 6D 0 -0.00896 0.00000 0.00000 -0.00164 0.00136 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.09727 0.00000 0.00000 -0.01782 0.01471 + 16 2S -0.05505 0.00000 0.00000 -0.01009 0.00833 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00549 0.00000 0.00000 -0.00101 0.00083 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15966 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09036 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00902 + 16 17 18 19 + 16 2S 0.05114 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00511 0.00000 0.00000 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.04193 + 2 2S -0.01535 0.29161 + 3 3S -0.01723 0.20408 0.24733 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000 + 16 2S -0.00621 0.06019 0.02327 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.30708 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.07915 0.00000 0.00000 0.07078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365 + 16 2S 0.06580 0.00000 0.00000 0.02310 0.00339 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.13004 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.10780 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00104 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.99908 0.99988 0.99921 0.00067 + 2 2S 0.60530 0.42019 0.18511 0.23507 + 3 3S 0.47853 0.38418 0.09434 0.28984 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.57875 0.43780 0.14096 0.29684 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.19794 0.17705 0.02089 0.15615 + 10 6D 0 0.02024 0.00954 0.01070 -0.00116 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.70542 0.36495 0.34047 0.02448 + 16 2S 0.40736 0.20275 0.20462 -0.00187 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00737 0.00367 0.00370 -0.00003 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.463109 0.416740 + 2 H 0.416740 0.703411 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.988089 -0.010668 + 2 H -0.010668 0.033246 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.120151 0.977421 + 2 H -0.120151 0.022579 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.3234 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.6385 YY= -6.6385 ZZ= -11.1548 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5054 YY= 1.5054 ZZ= -3.0109 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1296 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01 + Symmetry A1 KE= 1.514339738119D+01 + Symmetry A2 KE=-4.093125882290D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.718115 6.779389 + 2 O -0.482347 0.554985 + 3 O -0.309713 0.474650 + 4 V 0.049696 0.216941 + 5 V 0.049696 0.216941 + 6 V 0.171665 0.253510 + 7 V 0.280290 0.625791 + 8 V 0.344081 0.837297 + 9 V 0.344081 0.837297 + 10 V 0.372100 0.781803 + 11 V 0.611028 0.834307 + 12 V 0.611028 0.834307 + 13 V 0.637419 0.833000 + 14 V 0.637419 0.833000 + 15 V 0.678798 0.986140 + 16 V 1.177950 1.915966 + 17 V 1.812520 2.108707 + 18 V 1.812520 2.108707 + 19 V 2.277787 2.794780 + Total kinetic energy from orbitals= 1.561804699664D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785 + 2 H(1) 0.01378 61.59549 21.97880 20.54604 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.056993 -0.056993 0.113986 + 2 Atom -0.011221 -0.011221 0.022443 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000 + Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000 + + Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000 + Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\ + \Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP + 3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C + CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\ + \@ + + + IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. + -- HERODOTUS + IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; + TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. + -- HORACE + THE BIGGER THEY COME, THE HARDER THEY FALL. + -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 + Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019. diff --git a/Ref/Molecules/g09/VDZ/BeH.xyz b/Ref/Molecules/g09/VDZ/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/Ref/Molecules/g09/VDZ/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/Ref/Molecules/g09/C2H2.inp b/Ref/Molecules/g09/VDZ/C2H2.inp similarity index 76% rename from Ref/Molecules/g09/C2H2.inp rename to Ref/Molecules/g09/VDZ/C2H2.inp index 83f4c55..efc4fb3 100644 --- a/Ref/Molecules/g09/C2H2.inp +++ b/Ref/Molecules/g09/VDZ/C2H2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/C2H2.out b/Ref/Molecules/g09/VDZ/C2H2.out new file mode 100644 index 0000000..3850d34 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/C2H2.out @@ -0,0 +1,1669 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39784.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39785. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:38:03 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 0.000000000000 3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 0.000000000000 3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 0.000000000000 3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 10 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 10 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.18D-03 NBF= 10 1 4 4 1 10 4 4 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 + Leave Link 302 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9393013576138 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) + (DLTG) (SGU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:38:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1145273. + IVT= 24086 IEndB= 24086 NGot= 33554432 MDV= 33448857 + LenX= 33448857 LenY= 33446816 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7226165807739 + DIIS: error= 5.07D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7226165807739 IErMin= 1 ErrMin= 5.07D-02 + ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-02 BMatP= 9.67D-02 + IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.544 Goal= None Shift= 0.000 + GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.70D-03 MaxDP=7.09D-02 OVMax= 1.29D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.8170734663139 Delta-E= -0.094456885540 Rises=F Damp=F + DIIS: error= 1.67D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.8170734663139 IErMin= 2 ErrMin= 1.67D-02 + ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-03 BMatP= 9.67D-02 + IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01 + Coeff-Com: 0.187D+00 0.813D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.156D+00 0.844D+00 + Gap= 0.611 Goal= None Shift= 0.000 + RMSDP=2.07D-03 MaxDP=1.49D-02 DE=-9.45D-02 OVMax= 3.07D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8257704263081 Delta-E= -0.008696959994 Rises=F Damp=F + DIIS: error= 2.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8257704263081 IErMin= 3 ErrMin= 2.34D-03 + ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 8.64D-03 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 + Coeff-Com: -0.236D-01 0.380D-01 0.986D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.230D-01 0.371D-01 0.986D+00 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.30D-04 MaxDP=4.09D-03 DE=-8.70D-03 OVMax= 3.79D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8259215214173 Delta-E= -0.000151095109 Rises=F Damp=F + DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8259215214173 IErMin= 4 ErrMin= 2.11D-04 + ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.20D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 + Coeff-Com: 0.445D-02-0.145D-01-0.223D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.444D-02-0.144D-01-0.222D+00 0.123D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=9.09D-05 MaxDP=1.08D-03 DE=-1.51D-04 OVMax= 5.00D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8259233443599 Delta-E= -0.000001822943 Rises=F Damp=F + DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8259233443599 IErMin= 5 ErrMin= 1.72D-05 + ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01 + Coeff: -0.396D-03 0.111D-02 0.196D-01-0.169D+00 0.115D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=5.77D-06 MaxDP=5.60D-05 DE=-1.82D-06 OVMax= 6.35D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8259233627070 Delta-E= -0.000000018347 Rises=F Damp=F + DIIS: error= 2.45D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8259233627070 IErMin= 6 ErrMin= 2.45D-06 + ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01 + Coeff: 0.562D-05 0.462D-04-0.718D-05 0.118D-01-0.211D+00 0.120D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=6.19D-07 MaxDP=6.29D-06 DE=-1.83D-08 OVMax= 7.41D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8259233629447 Delta-E= -0.000000000238 Rises=F Damp=F + DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8259233629447 IErMin= 7 ErrMin= 2.18D-07 + ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.606D-06-0.134D-04-0.449D-04-0.207D-02 0.430D-01-0.275D+00 + Coeff: 0.123D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=6.10D-08 MaxDP=6.76D-07 DE=-2.38D-10 OVMax= 6.30D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8259233629463 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.60D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8259233629463 IErMin= 8 ErrMin= 3.60D-08 + ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 7.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01 + Coeff-Com: -0.449D+00 0.138D+01 + Coeff: -0.327D-07 0.453D-05 0.266D-04 0.538D-03-0.125D-01 0.826D-01 + Coeff: -0.449D+00 0.138D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=7.65D-09 MaxDP=5.50D-08 DE=-1.59D-12 OVMax= 1.16D-07 + + SCF Done: E(ROHF) = -76.8259233629 A.U. after 8 cycles + NFock= 8 Conv=0.77D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.670254278550D+01 PE=-2.284843972827D+02 EE= 5.012002511697D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.46D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.46D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31 + + **** Warning!!: The largest alpha MO coefficient is 0.16673564D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16673564D+02 + + Singles contribution to E2= -0.2664385918D-15 + Leave Link 801 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33353545 + LASXX= 13942 LTotXX= 13942 LenRXX= 29802 + LTotAB= 15860 MaxLAS= 84240 LenRXY= 0 + NonZer= 43744 LenScr= 720896 LnRSAI= 84240 + LnScr1= 720896 LExtra= 0 Total= 1555834 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33353545 + LASXX= 13942 LTotXX= 13942 LenRXX= 25654 + LTotAB= 11712 MaxLAS= 84240 LenRXY= 0 + NonZer= 39596 LenScr= 720896 LnRSAI= 84240 + LnScr1= 720896 LExtra= 0 Total= 1551686 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1301043368D-01 E2= -0.3067535874D-01 + alpha-beta T2 = 0.7942759786D-01 E2= -0.1933508812D+00 + beta-beta T2 = 0.1301043368D-01 E2= -0.3067535874D-01 + ANorm= 0.1051403094D+01 + E2 = -0.2547015987D+00 EUMP2 = -0.77080624961610D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76825923363D+02 E(PMP2)= -0.77080624962D+02 + Leave Link 804 at Mon Mar 25 23:38:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1099881. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.18613650D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1944105D-02 conv= 1.00D-05. + RLE energy= -0.2486801060 + E3= -0.12446354D-01 EROMP3= -0.77093071316D+02 + E4(SDQ)= -0.38619528D-02 ROMP4(SDQ)= -0.77096933268D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24853430 E(Corr)= -77.074457666 + NORM(A)= 0.10485418D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2679255D-01 conv= 1.00D-05. + RLE energy= -0.2516417336 + DE(Corr)= -0.26072599 E(CORR)= -77.086649351 Delta=-1.22D-02 + NORM(A)= 0.10495711D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6833085D-01 conv= 1.00D-05. + RLE energy= -0.2635227503 + DE(Corr)= -0.26266467 E(CORR)= -77.088588036 Delta=-1.94D-03 + NORM(A)= 0.10557771D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2667444D-01 conv= 1.00D-05. + RLE energy= -0.2724490813 + DE(Corr)= -0.26747141 E(CORR)= -77.093394776 Delta=-4.81D-03 + NORM(A)= 0.10629891D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6798503D-02 conv= 1.00D-05. + RLE energy= -0.2711651890 + DE(Corr)= -0.27215550 E(CORR)= -77.098078866 Delta=-4.68D-03 + NORM(A)= 0.10621750D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1270752D-02 conv= 1.00D-05. + RLE energy= -0.2718423735 + DE(Corr)= -0.27148509 E(CORR)= -77.097408452 Delta= 6.70D-04 + NORM(A)= 0.10627905D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.8747282D-04 conv= 1.00D-05. + RLE energy= -0.2718548798 + DE(Corr)= -0.27185821 E(CORR)= -77.097781577 Delta=-3.73D-04 + NORM(A)= 0.10627993D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8221472D-04 conv= 1.00D-05. + RLE energy= -0.2718565151 + DE(Corr)= -0.27185645 E(CORR)= -77.097779810 Delta= 1.77D-06 + NORM(A)= 0.10628001D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.8884717D-05 conv= 1.00D-05. + RLE energy= -0.2718560899 + DE(Corr)= -0.27185603 E(CORR)= -77.097779388 Delta= 4.22D-07 + NORM(A)= 0.10628000D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5804989D-05 conv= 1.00D-05. + RLE energy= -0.2718562596 + DE(Corr)= -0.27185615 E(CORR)= -77.097779517 Delta=-1.29D-07 + NORM(A)= 0.10628002D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3210372D-06 conv= 1.00D-05. + RLE energy= -0.2718562106 + DE(Corr)= -0.27185621 E(CORR)= -77.097779569 Delta=-5.19D-08 + NORM(A)= 0.10628002D+01 + CI/CC converged in 11 iterations to DelEn=-5.19D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05 + Largest amplitude= 9.89D-02 + Time for triples= 24.42 seconds. + T4(CCSD)= -0.11426350D-01 + T5(CCSD)= 0.49834155D-03 + CCSD(T)= -0.77108707577D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 29.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) + (DLTG) (SGU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) + (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529 + Alpha occ. eigenvalues -- -0.40717 -0.40717 + Alpha virt. eigenvalues -- 0.19224 0.20108 0.20108 0.22301 0.49863 + Alpha virt. eigenvalues -- 0.53424 0.65990 0.65990 0.81940 0.81940 + Alpha virt. eigenvalues -- 0.85467 0.96011 1.10823 1.23064 1.23064 + Alpha virt. eigenvalues -- 1.25272 1.25272 1.38453 1.43689 1.64284 + Alpha virt. eigenvalues -- 1.64284 1.68361 1.68361 2.08076 2.08076 + Alpha virt. eigenvalues -- 2.17325 2.56072 2.69725 2.69725 3.25225 + Alpha virt. eigenvalues -- 3.71962 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -11.24680 -11.24302 -1.02868 -0.76278 -0.67529 + 1 1 C 1S 0.70448 0.70569 -0.16735 -0.10673 -0.00410 + 2 2S 0.01121 0.01418 0.31508 0.20776 0.00937 + 3 3S -0.00158 -0.00610 0.20680 0.31264 0.04271 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00113 -0.00056 -0.16146 0.20005 0.37638 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00039 0.00185 -0.02036 -0.03302 0.08028 + 10 6D 0 0.00224 0.00228 0.02077 0.00862 0.00573 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.70448 -0.70569 -0.16735 0.10673 -0.00410 + 16 2S 0.01121 -0.01418 0.31508 -0.20776 0.00937 + 17 3S -0.00158 0.00610 0.20680 -0.31264 0.04271 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00113 -0.00056 0.16146 0.20005 -0.37638 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00039 0.00185 0.02036 -0.03302 -0.08028 + 24 6D 0 0.00224 -0.00228 0.02077 -0.00862 0.00573 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00201 0.00186 0.09352 -0.29333 0.29191 + 30 2S 0.00082 -0.00031 0.00371 -0.09057 0.09424 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ -0.00118 0.00113 0.01733 -0.02767 0.01898 + 34 4 H 1S -0.00201 -0.00186 0.09352 0.29333 0.29191 + 35 2S 0.00082 0.00031 0.00371 0.09057 0.09424 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00118 0.00113 -0.01733 -0.02767 -0.01898 + 6 7 8 9 10 + (PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- -0.40717 -0.40717 0.19224 0.20108 0.20108 + 1 1 C 1S 0.00000 0.00000 -0.06399 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.15002 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.65205 0.00000 0.00000 + 4 4PX 0.40537 0.00000 0.00000 0.32921 0.00000 + 5 4PY 0.00000 0.40537 0.00000 0.00000 0.32921 + 6 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000 + 7 5PX 0.25994 0.00000 0.00000 0.85045 0.00000 + 8 5PY 0.00000 0.25994 0.00000 0.00000 0.85045 + 9 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.05473 0.00000 0.00000 + 11 6D+1 -0.03221 0.00000 0.00000 0.02964 0.00000 + 12 6D-1 0.00000 -0.03221 0.00000 0.00000 0.02964 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.06399 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.15002 0.00000 0.00000 + 17 3S 0.00000 0.00000 1.65205 0.00000 0.00000 + 18 4PX 0.40537 0.00000 0.00000 -0.32921 0.00000 + 19 4PY 0.00000 0.40537 0.00000 0.00000 -0.32921 + 20 4PZ 0.00000 0.00000 0.09143 0.00000 0.00000 + 21 5PX 0.25994 0.00000 0.00000 -0.85045 0.00000 + 22 5PY 0.00000 0.25994 0.00000 0.00000 -0.85045 + 23 5PZ 0.00000 0.00000 2.53029 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.05473 0.00000 0.00000 + 25 6D+1 0.03221 0.00000 0.00000 0.02964 0.00000 + 26 6D-1 0.00000 0.03221 0.00000 0.00000 0.02964 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.07177 0.00000 0.00000 + 30 2S 0.00000 0.00000 2.23245 0.00000 0.00000 + 31 3PX 0.01716 0.00000 0.00000 -0.03117 0.00000 + 32 3PY 0.00000 0.01716 0.00000 0.00000 -0.03117 + 33 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.07177 0.00000 0.00000 + 35 2S 0.00000 0.00000 -2.23245 0.00000 0.00000 + 36 3PX 0.01716 0.00000 0.00000 0.03117 0.00000 + 37 3PY 0.00000 0.01716 0.00000 0.00000 0.03117 + 38 3PZ 0.00000 0.00000 -0.01550 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.22301 0.49863 0.53424 0.65990 0.65990 + 1 1 C 1S 0.05007 -0.12275 0.01305 0.00000 0.00000 + 2 2S -0.02137 0.04305 0.49231 0.00000 0.00000 + 3 3S -1.42272 6.42528 -0.22743 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.63345 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.63345 + 6 4PZ -0.18461 -0.09011 -0.35566 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177 + 9 5PZ -0.85222 -4.47920 0.58547 0.00000 0.00000 + 10 6D 0 -0.01789 0.02042 0.07766 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.10987 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.10987 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.05007 0.12275 0.01305 0.00000 0.00000 + 16 2S -0.02137 -0.04305 0.49231 0.00000 0.00000 + 17 3S -1.42272 -6.42528 -0.22743 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.63345 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.63345 + 20 4PZ 0.18461 -0.09011 0.35566 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.61177 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.61177 + 23 5PZ 0.85222 -4.47920 -0.58547 0.00000 0.00000 + 24 6D 0 -0.01789 -0.02042 0.07766 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.10987 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.10987 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00387 0.45808 0.43515 0.00000 0.00000 + 30 2S 1.79467 -1.87288 -0.48214 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.01791 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.01791 + 33 3PZ 0.02432 -0.01417 -0.05940 0.00000 0.00000 + 34 4 H 1S -0.00387 -0.45808 0.43515 0.00000 0.00000 + 35 2S 1.79467 1.87288 -0.48214 0.00000 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.01791 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.01791 + 38 3PZ -0.02432 -0.01417 0.05940 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V + Eigenvalues -- 0.81940 0.81940 0.85467 0.96011 1.10823 + 1 1 C 1S 0.00000 0.00000 0.02341 0.00045 -0.00036 + 2 2S 0.00000 0.00000 -0.48941 -0.99905 0.38798 + 3 3S 0.00000 0.00000 -5.84838 2.45615 1.19303 + 4 4PX -0.76070 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.76070 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.37649 -0.36839 -0.25786 + 7 5PX 1.18582 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.18582 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 6.19452 1.58252 2.01829 + 10 6D 0 0.00000 0.00000 -0.15905 0.09957 -0.12745 + 11 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.16679 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.02341 0.00045 -0.00036 + 16 2S 0.00000 0.00000 0.48941 -0.99905 0.38798 + 17 3S 0.00000 0.00000 5.84838 2.45615 1.19303 + 18 4PX 0.76070 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.76070 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.37649 0.36839 0.25786 + 21 5PX -1.18582 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -1.18582 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 6.19452 -1.58252 -2.01829 + 24 6D 0 0.00000 0.00000 0.15905 0.09957 -0.12745 + 25 6D+1 -0.16679 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.16679 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.51466 -0.08134 -0.91666 + 30 2S 0.00000 0.00000 2.57791 -1.71678 -0.80843 + 31 3PX -0.00072 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00072 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.03256 -0.22828 0.14843 + 34 4 H 1S 0.00000 0.00000 -0.51466 -0.08134 -0.91666 + 35 2S 0.00000 0.00000 -2.57791 -1.71678 -0.80843 + 36 3PX 0.00072 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00072 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.03256 0.22828 -0.14843 + 21 22 23 24 25 + (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V + Eigenvalues -- 1.23064 1.23064 1.25272 1.25272 1.38453 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03134 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.83105 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.06858 + 4 4PX 0.00000 0.19841 0.00000 0.00000 0.00000 + 5 4PY 0.19841 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041 + 7 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000 + 8 5PY -0.14603 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.43389 + 11 6D+1 0.00000 0.39010 0.00000 0.00000 0.00000 + 12 6D-1 0.39010 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.63404 0.00000 + 14 6D-2 0.00000 0.00000 0.63404 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03134 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.83105 + 17 3S 0.00000 0.00000 0.00000 0.00000 -4.06858 + 18 4PX 0.00000 0.19841 0.00000 0.00000 0.00000 + 19 4PY 0.19841 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.54041 + 21 5PX 0.00000 -0.14603 0.00000 0.00000 0.00000 + 22 5PY -0.14603 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.00167 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43389 + 25 6D+1 0.00000 -0.39010 0.00000 0.00000 0.00000 + 26 6D-1 -0.39010 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.63404 0.00000 + 28 6D-2 0.00000 0.00000 0.63404 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.56777 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.57644 + 31 3PX 0.00000 0.37769 0.00000 0.00000 0.00000 + 32 3PY 0.37769 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09752 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.56777 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.57644 + 36 3PX 0.00000 0.37769 0.00000 0.00000 0.00000 + 37 3PY 0.37769 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09752 + 26 27 28 29 30 + (SGU)--V (PIG)--V (PIG)--V (DLTU)-- (DLTU)-- + Eigenvalues -- 1.43689 1.64284 1.64284 1.68361 1.68361 + 1 1 C 1S -0.04931 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.79147 0.00000 0.00000 0.00000 0.00000 + 3 3S 16.67356 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.25268 0.00000 0.00000 + 5 4PY 0.00000 0.25268 0.00000 0.00000 0.00000 + 6 4PZ -0.40435 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.59069 0.00000 0.00000 + 8 5PY 0.00000 0.59069 0.00000 0.00000 0.00000 + 9 5PZ -10.44725 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.72472 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 -0.37154 0.00000 0.00000 + 12 6D-1 0.00000 -0.37154 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.81312 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.81312 + 15 2 C 1S 0.04931 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.79147 0.00000 0.00000 0.00000 0.00000 + 17 3S -16.67356 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 -0.25268 0.00000 0.00000 + 19 4PY 0.00000 -0.25268 0.00000 0.00000 0.00000 + 20 4PZ -0.40435 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 -0.59069 0.00000 0.00000 + 22 5PY 0.00000 -0.59069 0.00000 0.00000 0.00000 + 23 5PZ -10.44725 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.72472 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 -0.37154 0.00000 0.00000 + 26 6D-1 0.00000 -0.37154 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 -0.81312 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.81312 + 29 3 H 1S -0.54002 0.00000 0.00000 0.00000 0.00000 + 30 2S -2.42021 0.00000 0.00000 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.62978 0.00000 0.00000 + 32 3PY 0.00000 0.62978 0.00000 0.00000 0.00000 + 33 3PZ 0.52223 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.54002 0.00000 0.00000 0.00000 0.00000 + 35 2S 2.42021 0.00000 0.00000 0.00000 0.00000 + 36 3PX 0.00000 0.00000 -0.62978 0.00000 0.00000 + 37 3PY 0.00000 -0.62978 0.00000 0.00000 0.00000 + 38 3PZ 0.52223 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V + Eigenvalues -- 2.08076 2.08076 2.17325 2.56072 2.69725 + 1 1 C 1S 0.00000 0.00000 0.08178 0.00553 0.00000 + 2 2S 0.00000 0.00000 0.88508 0.03783 0.00000 + 3 3S 0.00000 0.00000 -0.15838 -0.30690 0.00000 + 4 4PX -0.33113 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.33113 0.00000 0.00000 -0.44061 + 6 4PZ 0.00000 0.00000 0.14958 1.18787 0.00000 + 7 5PX -0.06777 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.06777 0.00000 0.00000 -0.16846 + 9 5PZ 0.00000 0.00000 0.35423 0.50972 0.00000 + 10 6D 0 0.00000 0.00000 -0.57570 -0.12663 0.00000 + 11 6D+1 -0.56882 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.56882 0.00000 0.00000 1.44128 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.08178 -0.00553 0.00000 + 16 2S 0.00000 0.00000 0.88508 -0.03783 0.00000 + 17 3S 0.00000 0.00000 -0.15838 0.30690 0.00000 + 18 4PX -0.33113 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.33113 0.00000 0.00000 0.44061 + 20 4PZ 0.00000 0.00000 -0.14958 1.18787 0.00000 + 21 5PX -0.06777 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.06777 0.00000 0.00000 0.16846 + 23 5PZ 0.00000 0.00000 -0.35423 0.50972 0.00000 + 24 6D 0 0.00000 0.00000 -0.57570 0.12663 0.00000 + 25 6D+1 0.56882 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.56882 0.00000 0.00000 1.44128 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.07841 0.50959 0.00000 + 30 2S 0.00000 0.00000 -0.34082 0.43554 0.00000 + 31 3PX 0.74979 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.74979 0.00000 0.00000 0.70357 + 33 3PZ 0.00000 0.00000 -0.61164 0.91821 0.00000 + 34 4 H 1S 0.00000 0.00000 0.07841 -0.50959 0.00000 + 35 2S 0.00000 0.00000 -0.34082 -0.43554 0.00000 + 36 3PX 0.74979 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.74979 0.00000 0.00000 -0.70357 + 38 3PZ 0.00000 0.00000 0.61164 0.91821 0.00000 + 36 37 38 + (PIG)--V (SGG)--V (SGU)--V + Eigenvalues -- 2.69725 3.25225 3.71962 + 1 1 C 1S 0.00000 0.14588 0.08077 + 2 2S 0.00000 0.06509 2.10046 + 3 3S 0.00000 -1.31747 5.55090 + 4 4PX -0.44061 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -1.10070 -0.84263 + 7 5PX -0.16846 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -0.35111 -2.22624 + 10 6D 0 0.00000 -1.30629 2.31530 + 11 6D+1 1.44128 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.14588 -0.08077 + 16 2S 0.00000 0.06509 -2.10046 + 17 3S 0.00000 -1.31747 -5.55090 + 18 4PX 0.44061 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 1.10070 -0.84263 + 21 5PX 0.16846 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.35111 -2.22624 + 24 6D 0 0.00000 -1.30629 -2.31530 + 25 6D+1 1.44128 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 1.51988 1.79243 + 30 2S 0.00000 0.51771 -0.25604 + 31 3PX 0.70357 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 1.13970 1.19986 + 34 4 H 1S 0.00000 1.51988 -1.79243 + 35 2S 0.00000 0.51771 0.25604 + 36 3PX -0.70357 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 -1.13970 1.19986 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03370 + 2 2S -0.05704 0.14286 + 3 3S -0.07357 0.13041 0.14238 + 4 4PX 0.00000 0.00000 0.00000 0.16433 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16433 + 6 4PZ 0.00452 -0.00578 0.04523 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10537 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10537 + 9 5PZ 0.00763 -0.01250 -0.01112 0.00000 0.00000 + 10 6D 0 -0.00123 0.00845 0.00722 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01306 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01306 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.01492 -0.03270 0.00177 0.00000 0.00000 + 16 2S -0.03270 0.05612 0.00067 0.00000 0.00000 + 17 3S 0.00177 0.00067 -0.05319 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16433 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16433 + 20 4PZ -0.04802 0.08889 0.07987 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10537 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10537 + 23 5PZ 0.00203 -0.00117 -0.00955 0.00000 0.00000 + 24 6D 0 -0.00261 0.00480 0.00185 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01306 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01306 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01436 -0.02874 -0.05991 0.00000 0.00000 + 30 2S 0.00902 -0.01676 -0.02352 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00696 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00696 + 33 3PZ -0.00006 -0.00011 -0.00426 0.00000 0.00000 + 34 4 H 1S -0.05089 0.09310 0.12353 0.00000 0.00000 + 35 2S -0.00988 0.02088 0.03310 0.00000 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00696 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00696 + 38 3PZ 0.00756 -0.01136 -0.01305 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.20776 + 7 5PX 0.00000 0.06757 + 8 5PY 0.00000 0.00000 0.06757 + 9 5PZ 0.02690 0.00000 0.00000 0.00795 + 10 6D 0 0.00053 0.00000 0.00000 -0.00024 0.00055 + 11 6D+1 0.00000 -0.00837 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00837 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04802 0.00000 0.00000 -0.00203 -0.00261 + 16 2S -0.08889 0.00000 0.00000 0.00117 0.00480 + 17 3S -0.07987 0.00000 0.00000 0.00955 0.00185 + 18 4PX 0.00000 0.10537 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10537 0.00000 0.00000 + 20 4PZ -0.12771 0.00000 0.00000 -0.04011 0.00292 + 21 5PX 0.00000 0.06757 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06757 0.00000 0.00000 + 23 5PZ -0.04011 0.00000 0.00000 -0.00577 -0.00032 + 24 6D 0 -0.00292 0.00000 0.00000 0.00032 0.00039 + 25 6D+1 0.00000 0.00837 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00837 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.03608 0.00000 0.00000 0.03122 0.00108 + 30 2S 0.01675 0.00000 0.00000 0.01048 -0.00016 + 31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 + 33 3PZ -0.00119 0.00000 0.00000 0.00209 0.00023 + 34 4 H 1S 0.15345 0.00000 0.00000 0.01184 0.00613 + 35 2S 0.05299 0.00000 0.00000 0.00450 0.00140 + 36 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 + 38 3PZ -0.00988 0.00000 0.00000 -0.00026 -0.00070 + 11 12 13 14 15 + 11 6D+1 0.00104 + 12 6D-1 0.00000 0.00104 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03370 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.05704 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.07357 + 18 4PX -0.01306 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01306 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00452 + 21 5PX -0.00837 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00837 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00763 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00123 + 25 6D+1 -0.00104 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00104 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05089 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.00988 + 31 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00756 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01436 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.00902 + 36 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 + 16 17 18 19 20 + 16 2S 0.14286 + 17 3S 0.13041 0.14238 + 18 4PX 0.00000 0.00000 0.16433 + 19 4PY 0.00000 0.00000 0.00000 0.16433 + 20 4PZ 0.00578 -0.04523 0.00000 0.00000 0.20776 + 21 5PX 0.00000 0.00000 0.10537 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10537 0.00000 + 23 5PZ 0.01250 0.01112 0.00000 0.00000 0.02690 + 24 6D 0 0.00845 0.00722 0.00000 0.00000 -0.00053 + 25 6D+1 0.00000 0.00000 0.01306 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01306 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.09310 0.12353 0.00000 0.00000 -0.15345 + 30 2S 0.02088 0.03310 0.00000 0.00000 -0.05299 + 31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 + 33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988 + 34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608 + 35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675 + 36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 + 38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119 + 21 22 23 24 25 + 21 5PX 0.06757 + 22 5PY 0.00000 0.06757 + 23 5PZ 0.00000 0.00000 0.00795 + 24 6D 0 0.00000 0.00000 0.00024 0.00055 + 25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104 + 26 6D-1 0.00000 0.00837 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 -0.01184 0.00613 0.00000 + 30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000 + 31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 + 32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000 + 35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000 + 36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 + 37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00104 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.18001 + 30 2S 0.00000 0.00000 0.00000 0.05442 0.01710 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129 + 35 2S 0.00000 0.00000 0.00000 0.00129 0.00069 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065 + 31 32 33 34 35 + 31 3PX 0.00029 + 32 3PY 0.00000 0.00029 + 33 3PZ 0.00000 0.00000 0.00143 + 34 4 H 1S 0.00000 0.00000 -0.00096 0.18001 + 35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710 + 36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436 + 36 37 38 + 36 3PX 0.00029 + 37 3PY 0.00000 0.00029 + 38 3PZ 0.00000 0.00000 0.00143 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03370 + 2 2S -0.05704 0.14286 + 3 3S -0.07357 0.13041 0.14238 + 4 4PX 0.00000 0.00000 0.00000 0.16433 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16433 + 6 4PZ 0.00452 -0.00578 0.04523 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10537 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10537 + 9 5PZ 0.00763 -0.01250 -0.01112 0.00000 0.00000 + 10 6D 0 -0.00123 0.00845 0.00722 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01306 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01306 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.01492 -0.03270 0.00177 0.00000 0.00000 + 16 2S -0.03270 0.05612 0.00067 0.00000 0.00000 + 17 3S 0.00177 0.00067 -0.05319 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16433 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16433 + 20 4PZ -0.04802 0.08889 0.07987 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10537 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10537 + 23 5PZ 0.00203 -0.00117 -0.00955 0.00000 0.00000 + 24 6D 0 -0.00261 0.00480 0.00185 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01306 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01306 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01436 -0.02874 -0.05991 0.00000 0.00000 + 30 2S 0.00902 -0.01676 -0.02352 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00696 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00696 + 33 3PZ -0.00006 -0.00011 -0.00426 0.00000 0.00000 + 34 4 H 1S -0.05089 0.09310 0.12353 0.00000 0.00000 + 35 2S -0.00988 0.02088 0.03310 0.00000 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00696 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00696 + 38 3PZ 0.00756 -0.01136 -0.01305 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.20776 + 7 5PX 0.00000 0.06757 + 8 5PY 0.00000 0.00000 0.06757 + 9 5PZ 0.02690 0.00000 0.00000 0.00795 + 10 6D 0 0.00053 0.00000 0.00000 -0.00024 0.00055 + 11 6D+1 0.00000 -0.00837 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00837 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04802 0.00000 0.00000 -0.00203 -0.00261 + 16 2S -0.08889 0.00000 0.00000 0.00117 0.00480 + 17 3S -0.07987 0.00000 0.00000 0.00955 0.00185 + 18 4PX 0.00000 0.10537 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10537 0.00000 0.00000 + 20 4PZ -0.12771 0.00000 0.00000 -0.04011 0.00292 + 21 5PX 0.00000 0.06757 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06757 0.00000 0.00000 + 23 5PZ -0.04011 0.00000 0.00000 -0.00577 -0.00032 + 24 6D 0 -0.00292 0.00000 0.00000 0.00032 0.00039 + 25 6D+1 0.00000 0.00837 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00837 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.03608 0.00000 0.00000 0.03122 0.00108 + 30 2S 0.01675 0.00000 0.00000 0.01048 -0.00016 + 31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 + 33 3PZ -0.00119 0.00000 0.00000 0.00209 0.00023 + 34 4 H 1S 0.15345 0.00000 0.00000 0.01184 0.00613 + 35 2S 0.05299 0.00000 0.00000 0.00450 0.00140 + 36 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00446 0.00000 0.00000 + 38 3PZ -0.00988 0.00000 0.00000 -0.00026 -0.00070 + 11 12 13 14 15 + 11 6D+1 0.00104 + 12 6D-1 0.00000 0.00104 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03370 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.05704 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.07357 + 18 4PX -0.01306 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01306 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00452 + 21 5PX -0.00837 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00837 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00763 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00123 + 25 6D+1 -0.00104 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00104 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05089 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.00988 + 31 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00756 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.01436 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.00902 + 36 3PX -0.00055 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 + 16 17 18 19 20 + 16 2S 0.14286 + 17 3S 0.13041 0.14238 + 18 4PX 0.00000 0.00000 0.16433 + 19 4PY 0.00000 0.00000 0.00000 0.16433 + 20 4PZ 0.00578 -0.04523 0.00000 0.00000 0.20776 + 21 5PX 0.00000 0.00000 0.10537 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10537 0.00000 + 23 5PZ 0.01250 0.01112 0.00000 0.00000 0.02690 + 24 6D 0 0.00845 0.00722 0.00000 0.00000 -0.00053 + 25 6D+1 0.00000 0.00000 0.01306 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01306 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.09310 0.12353 0.00000 0.00000 -0.15345 + 30 2S 0.02088 0.03310 0.00000 0.00000 -0.05299 + 31 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 + 33 3PZ 0.01136 0.01305 0.00000 0.00000 -0.00988 + 34 4 H 1S -0.02874 -0.05991 0.00000 0.00000 -0.03608 + 35 2S -0.01676 -0.02352 0.00000 0.00000 -0.01675 + 36 3PX 0.00000 0.00000 0.00696 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 + 38 3PZ 0.00011 0.00426 0.00000 0.00000 -0.00119 + 21 22 23 24 25 + 21 5PX 0.06757 + 22 5PY 0.00000 0.06757 + 23 5PZ 0.00000 0.00000 0.00795 + 24 6D 0 0.00000 0.00000 0.00024 0.00055 + 25 6D+1 0.00837 0.00000 0.00000 0.00000 0.00104 + 26 6D-1 0.00000 0.00837 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 -0.01184 0.00613 0.00000 + 30 2S 0.00000 0.00000 -0.00450 0.00140 0.00000 + 31 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 + 32 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00026 0.00070 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.03122 0.00108 0.00000 + 35 2S 0.00000 0.00000 -0.01048 -0.00016 0.00000 + 36 3PX 0.00446 0.00000 0.00000 0.00000 0.00055 + 37 3PY 0.00000 0.00446 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00209 -0.00023 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00104 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.18001 + 30 2S 0.00000 0.00000 0.00000 0.05442 0.01710 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.01528 0.00436 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00792 0.00129 + 35 2S 0.00000 0.00000 0.00000 0.00129 0.00069 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00096 0.00065 + 31 32 33 34 35 + 31 3PX 0.00029 + 32 3PY 0.00000 0.00029 + 33 3PZ 0.00000 0.00000 0.00143 + 34 4 H 1S 0.00000 0.00000 -0.00096 0.18001 + 35 2S 0.00000 0.00000 -0.00065 0.05442 0.01710 + 36 3PX 0.00029 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00029 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00011 -0.01528 -0.00436 + 36 37 38 + 36 3PX 0.00029 + 37 3PY 0.00000 0.00029 + 38 3PZ 0.00000 0.00000 0.00143 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06740 + 2 2S -0.02352 0.28571 + 3 3S -0.02643 0.20877 0.28475 + 4 4PX 0.00000 0.00000 0.00000 0.32865 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.32865 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11185 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11185 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00255 0.00029 0.00000 0.00000 + 16 2S -0.00255 0.03270 0.00058 0.00000 0.00000 + 17 3S 0.00029 0.00058 -0.07062 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.05789 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.05789 + 20 4PZ -0.00726 0.06476 0.04169 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.06006 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06006 + 23 5PZ 0.00056 -0.00136 -0.01159 0.00000 0.00000 + 24 6D 0 -0.00087 0.00362 0.00049 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00964 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00964 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00001 -0.00064 -0.01021 0.00000 0.00000 + 30 2S 0.00031 -0.00402 -0.01314 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 + 33 3PZ 0.00000 0.00000 -0.00069 0.00000 0.00000 + 34 4 H 1S -0.00583 0.06653 0.11641 0.00000 0.00000 + 35 2S -0.00182 0.02017 0.04944 0.00000 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00332 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00332 + 38 3PZ -0.00168 0.00948 0.00640 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.41552 + 7 5PX 0.00000 0.13514 + 8 5PY 0.00000 0.00000 0.13514 + 9 5PZ 0.02855 0.00000 0.00000 0.01591 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00110 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00726 0.00000 0.00000 0.00056 -0.00087 + 16 2S 0.06476 0.00000 0.00000 -0.00136 0.00362 + 17 3S 0.04169 0.00000 0.00000 -0.01159 0.00049 + 18 4PX 0.00000 0.06006 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.06006 0.00000 0.00000 + 20 4PZ 0.09581 0.00000 0.00000 0.00554 0.00133 + 21 5PX 0.00000 0.09156 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.09156 0.00000 0.00000 + 23 5PZ 0.00554 0.00000 0.00000 -0.00173 0.00007 + 24 6D 0 0.00133 0.00000 0.00000 0.00007 -0.00002 + 25 6D+1 0.00000 0.00406 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00406 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00149 0.00000 0.00000 -0.01433 0.00009 + 30 2S -0.00353 0.00000 0.00000 -0.00897 -0.00003 + 31 3PX 0.00000 0.00045 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00045 0.00000 0.00000 + 33 3PZ 0.00006 0.00000 0.00000 -0.00075 0.00003 + 34 4 H 1S 0.12541 0.00000 0.00000 0.01334 0.00502 + 35 2S 0.02208 0.00000 0.00000 0.00473 0.00021 + 36 3PX 0.00000 0.00267 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00267 0.00000 0.00000 + 38 3PZ 0.00812 0.00000 0.00000 0.00000 0.00020 + 11 12 13 14 15 + 11 6D+1 0.00208 + 12 6D-1 0.00000 0.00208 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06740 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02352 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.02643 + 18 4PX 0.00964 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00964 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00406 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00406 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00092 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00092 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00583 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.00182 + 31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00168 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.00031 + 36 3PX -0.00052 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00052 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.28571 + 17 3S 0.20877 0.28475 + 18 4PX 0.00000 0.00000 0.32865 + 19 4PY 0.00000 0.00000 0.00000 0.32865 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41552 + 21 5PX 0.00000 0.00000 0.11185 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11185 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02855 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.06653 0.11641 0.00000 0.00000 0.12541 + 30 2S 0.02017 0.04944 0.00000 0.00000 0.02208 + 31 3PX 0.00000 0.00000 0.00332 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00332 0.00000 + 33 3PZ 0.00948 0.00640 0.00000 0.00000 0.00812 + 34 4 H 1S -0.00064 -0.01021 0.00000 0.00000 -0.00149 + 35 2S -0.00402 -0.01314 0.00000 0.00000 -0.00353 + 36 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 38 3PZ 0.00000 -0.00069 0.00000 0.00000 0.00006 + 21 22 23 24 25 + 21 5PX 0.13514 + 22 5PY 0.00000 0.13514 + 23 5PZ 0.00000 0.00000 0.01591 + 24 6D 0 0.00000 0.00000 0.00000 0.00110 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00208 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.01334 0.00502 0.00000 + 30 2S 0.00000 0.00000 0.00473 0.00021 0.00000 + 31 3PX 0.00267 0.00000 0.00000 0.00000 -0.00052 + 32 3PY 0.00000 0.00267 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.01433 0.00009 0.00000 + 35 2S 0.00000 0.00000 -0.00897 -0.00003 0.00000 + 36 3PX 0.00045 0.00000 0.00000 0.00000 0.00001 + 37 3PY 0.00000 0.00045 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 -0.00075 0.00003 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00208 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.36002 + 30 2S 0.00000 0.00000 0.00000 0.07454 0.03420 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00052 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 + 35 2S 0.00000 0.00000 0.00000 0.00004 0.00012 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 31 32 33 34 35 + 31 3PX 0.00059 + 32 3PY 0.00000 0.00059 + 33 3PZ 0.00000 0.00000 0.00286 + 34 4 H 1S 0.00000 0.00000 0.00000 0.36002 + 35 2S 0.00000 0.00000 -0.00002 0.07454 0.03420 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00059 + 37 3PY 0.00000 0.00059 + 38 3PZ 0.00000 0.00000 0.00286 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99860 0.99930 0.99930 0.00000 + 2 2S 0.66022 0.33011 0.33011 0.00000 + 3 3S 0.57614 0.28807 0.28807 0.00000 + 4 4PX 0.57145 0.28573 0.28573 0.00000 + 5 4PY 0.57145 0.28573 0.28573 0.00000 + 6 4PZ 0.79659 0.39829 0.39829 0.00000 + 7 5PX 0.40580 0.20290 0.20290 0.00000 + 8 5PY 0.40580 0.20290 0.20290 0.00000 + 9 5PZ 0.02998 0.01499 0.01499 0.00000 + 10 6D 0 0.01123 0.00562 0.00562 0.00000 + 11 6D+1 0.01619 0.00810 0.00810 0.00000 + 12 6D-1 0.01619 0.00810 0.00810 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99860 0.99930 0.99930 0.00000 + 16 2S 0.66022 0.33011 0.33011 0.00000 + 17 3S 0.57614 0.28807 0.28807 0.00000 + 18 4PX 0.57145 0.28573 0.28573 0.00000 + 19 4PY 0.57145 0.28573 0.28573 0.00000 + 20 4PZ 0.79659 0.39829 0.39829 0.00000 + 21 5PX 0.40580 0.20290 0.20290 0.00000 + 22 5PY 0.40580 0.20290 0.20290 0.00000 + 23 5PZ 0.02998 0.01499 0.01499 0.00000 + 24 6D 0 0.01123 0.00562 0.00562 0.00000 + 25 6D+1 0.01619 0.00810 0.00810 0.00000 + 26 6D-1 0.01619 0.00810 0.00810 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.72891 0.36445 0.36445 0.00000 + 30 2S 0.17433 0.08716 0.08716 0.00000 + 31 3PX 0.00656 0.00328 0.00328 0.00000 + 32 3PY 0.00656 0.00328 0.00328 0.00000 + 33 3PZ 0.02400 0.01200 0.01200 0.00000 + 34 4 H 1S 0.72891 0.36445 0.36445 0.00000 + 35 2S 0.17433 0.08716 0.08716 0.00000 + 36 3PX 0.00656 0.00328 0.00328 0.00000 + 37 3PY 0.00656 0.00328 0.00328 0.00000 + 38 3PZ 0.02400 0.01200 0.01200 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.824276 0.842507 -0.056303 0.449165 + 2 C 0.842507 4.824276 0.449165 -0.056303 + 3 H -0.056303 0.449165 0.547330 0.000164 + 4 H 0.449165 -0.056303 0.000164 0.547330 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.059645 0.000000 + 2 C -0.059645 0.000000 + 3 H 0.059645 0.000000 + 4 H 0.059645 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 60.3472 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.6396 YY= -13.6396 ZZ= -6.6544 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.3284 YY= -2.3284 ZZ= 4.6569 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.3585 YYYY= -15.3585 ZZZZ= -36.2606 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.1195 XXZZ= -11.9063 YYZZ= -11.9063 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.483590601728D+01 E-N=-2.284843974143D+02 KE= 7.670254278550D+01 + Symmetry AG KE= 3.799680515423D+01 + Symmetry B1G KE= 1.121022080758D-34 + Symmetry B2G KE= 2.208642424922D-32 + Symmetry B3G KE= 1.692261646050D-32 + Symmetry AU KE= 3.630770198412D-34 + Symmetry B1U KE= 3.450460177578D+01 + Symmetry B2U KE= 2.100567927746D+00 + Symmetry B3U KE= 2.100567927746D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -11.246796 16.001594 + 2 (SGU)--O -11.243017 16.046568 + 3 (SGG)--O -1.028685 1.803522 + 4 (SGU)--O -0.762780 1.205733 + 5 (SGG)--O -0.675286 1.193286 + 6 (PIU)--O -0.407169 1.050284 + 7 (PIU)--O -0.407169 1.050284 + 8 (SGU)--V 0.192240 0.578744 + 9 (PIG)--V 0.201079 0.962356 + 10 (PIG)--V 0.201079 0.962356 + 11 (SGG)--V 0.223007 0.566288 + 12 (SGU)--V 0.498629 1.559344 + 13 (SGG)--V 0.534237 1.383898 + 14 (PIU)--V 0.659896 1.688544 + 15 (PIU)--V 0.659896 1.688544 + 16 (PIG)--V 0.819395 2.294621 + 17 (PIG)--V 0.819395 2.294621 + 18 (SGU)--V 0.854669 1.607647 + 19 (SGG)--V 0.960110 2.038618 + 20 (SGG)--V 1.108233 1.720984 + 21 (PIU)--V 1.230640 1.846321 + 22 (PIU)--V 1.230640 1.846321 + 23 (DLTG)--V 1.252720 1.772843 + 24 (DLTG)--V 1.252720 1.772843 + 25 (SGU)--V 1.384528 3.197549 + 26 (SGU)--V 1.436887 2.070065 + 27 (PIG)--V 1.642837 2.182223 + 28 (PIG)--V 1.642837 2.182223 + 29 (DLTU)--V 1.683614 2.175247 + 30 (DLTU)--V 1.683614 2.175247 + 31 (PIU)--V 2.080755 2.714650 + 32 (PIU)--V 2.080755 2.714650 + 33 (SGG)--V 2.173247 2.944104 + 34 (SGU)--V 2.560718 4.590845 + 35 (PIG)--V 2.697246 3.434885 + 36 (PIG)--V 2.697246 3.434885 + 37 (SGG)--V 3.252253 5.367682 + 38 (SGU)--V 3.719625 5.529985 + Total kinetic energy from orbitals= 7.670254278550D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086\X,2,1. + ,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1,1.06216 + 907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76.825923 + 4\MP2=-77.080625\MP3=-77.0930713\PUHF=-76.8259234\PMP2-0=-77.080625\MP + 4SDQ=-77.0969333\CCSD=-77.0977796\CCSD(T)=-77.1087076\RMSD=7.654e-09\P + G=D*H [C*(H1C1.C1H1)]\\@ + + + STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: + NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW + TO HANDLE. + Job cpu time: 0 days 0 hours 0 minutes 30.8 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:39:37 2019. diff --git a/Ref/Molecules/g09/VDZ/C2H2.xyz b/Ref/Molecules/g09/VDZ/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/Ref/Molecules/g09/C2H4.inp b/Ref/Molecules/g09/VDZ/C2H4.inp similarity index 79% rename from Ref/Molecules/g09/C2H4.inp rename to Ref/Molecules/g09/VDZ/C2H4.inp index 9c6b871..952d749 100644 --- a/Ref/Molecules/g09/C2H4.inp +++ b/Ref/Molecules/g09/VDZ/C2H4.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/C2H4.out b/Ref/Molecules/g09/VDZ/C2H4.out new file mode 100644 index 0000000..b6b87a5 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/C2H4.out @@ -0,0 +1,2209 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39789.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39790. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:39:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Mon Mar 25 23:39:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.000000000000 1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.000000000000 1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.000000000000 1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 7 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 12 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 6.59D-03 NBF= 11 2 4 7 2 11 7 4 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 2 11 7 4 + Leave Link 302 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2172761135729 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) + (B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG) + (B1G) (B3U) (B1U) (B3G) (AU) (AG) (B2U) (B3G) + (B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B1U) (B2G) + (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1575106. + IVT= 27074 IEndB= 27074 NGot= 33554432 MDV= 33335063 + LenX= 33335063 LenY= 33332122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -77.9109958847849 + DIIS: error= 7.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9109958847849 IErMin= 1 ErrMin= 7.23D-02 + ErrMax= 7.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 + IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.488 Goal= None Shift= 0.000 + GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.51D-03 MaxDP=1.06D-01 OVMax= 1.43D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -78.0229985054178 Delta-E= -0.112002620633 Rises=F Damp=F + DIIS: error= 2.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -78.0229985054178 IErMin= 2 ErrMin= 2.14D-02 + ErrMax= 2.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.23D-01 + IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01 + Coeff-Com: 0.235D+00 0.765D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.185D+00 0.815D+00 + Gap= 0.554 Goal= None Shift= 0.000 + RMSDP=2.23D-03 MaxDP=2.42D-02 DE=-1.12D-01 OVMax= 4.00D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -78.0396633241579 Delta-E= -0.016664818740 Rises=F Damp=F + DIIS: error= 4.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0396633241579 IErMin= 3 ErrMin= 4.34D-03 + ErrMax= 4.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 1.66D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.34D-02 + Coeff-Com: -0.303D-01 0.523D-01 0.978D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.289D-01 0.500D-01 0.979D+00 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.99D-04 MaxDP=4.49D-03 DE=-1.67D-02 OVMax= 7.99D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -78.0400669267768 Delta-E= -0.000403602619 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0400669267768 IErMin= 4 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 3.27D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: 0.406D-02-0.219D-01-0.206D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.404D-02-0.218D-01-0.205D+00 0.122D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=5.93D-05 MaxDP=4.52D-04 DE=-4.04D-04 OVMax= 1.27D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -78.0400752824941 Delta-E= -0.000008355717 Rises=F Damp=F + DIIS: error= 7.83D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0400752824941 IErMin= 5 ErrMin= 7.83D-05 + ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01 + Coeff: 0.215D-03 0.362D-03-0.257D-02-0.140D+00 0.114D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=9.44D-05 DE=-8.36D-06 OVMax= 2.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -78.0400754897830 Delta-E= -0.000000207289 Rises=F Damp=F + DIIS: error= 8.87D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0400754897830 IErMin= 6 ErrMin= 8.87D-06 + ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 8.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01 + Coeff: -0.117D-03 0.288D-03 0.431D-02 0.138D-01-0.295D+00 0.128D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.63D-05 DE=-2.07D-07 OVMax= 3.04D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -78.0400754938467 Delta-E= -0.000000004064 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -78.0400754938467 IErMin= 7 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.344D-04-0.961D-04-0.137D-02-0.257D-02 0.806D-01-0.401D+00 + Coeff: 0.132D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=2.25D-06 DE=-4.06D-09 OVMax= 3.52D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -78.0400754938932 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -78.0400754938932 IErMin= 8 ErrMin= 1.03D-07 + ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01 + Coeff-Com: -0.291D+00 0.123D+01 + Coeff: -0.676D-05 0.186D-04 0.267D-03 0.426D-03-0.151D-01 0.766D-01 + Coeff: -0.291D+00 0.123D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.93D-08 MaxDP=1.46D-07 DE=-4.65D-11 OVMax= 3.09D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -78.0400754938935 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.71D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -78.0400754938935 IErMin= 9 ErrMin= 1.71D-08 + ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-15 BMatP= 1.69D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01 + Coeff-Com: 0.432D-01-0.297D+00 0.126D+01 + Coeff: 0.966D-06-0.241D-05-0.374D-04-0.696D-04 0.218D-02-0.110D-01 + Coeff: 0.432D-01-0.297D+00 0.126D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.64D-09 MaxDP=2.04D-08 DE=-2.84D-13 OVMax= 5.14D-08 + + SCF Done: E(ROHF) = -78.0400754939 A.U. after 9 cycles + NFock= 9 Conv=0.26D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.789489351860D+01 PE=-2.480036012254D+02 EE= 5.866302775198D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:39:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.18D-05 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.18D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 46 NOA= 6 NOB= 6 NVA= 40 NVB= 40 + Singles contribution to E2= -0.4628544769D-16 + Leave Link 801 at Mon Mar 25 23:39:39 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 33331385 + LASXX= 34699 LTotXX= 34699 LenRXX= 72940 + LTotAB= 38241 MaxLAS= 139104 LenRXY= 0 + NonZer= 107639 LenScr= 720896 LnRSAI= 139104 + LnScr1= 720896 LExtra= 0 Total= 1653836 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 33331385 + LASXX= 34699 LTotXX= 34699 LenRXX= 63505 + LTotAB= 28806 MaxLAS= 139104 LenRXY= 0 + NonZer= 98204 LenScr= 720896 LnRSAI= 139104 + LnScr1= 720896 LExtra= 0 Total= 1644401 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1118214852D-01 E2= -0.3012780084D-01 + alpha-beta T2 = 0.7882809416D-01 E2= -0.2143151156D+00 + beta-beta T2 = 0.1118214852D-01 E2= -0.3012780084D-01 + ANorm= 0.1049377144D+01 + E2 = -0.2745707173D+00 EUMP2 = -0.78314646211181D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78040075494D+02 E(PMP2)= -0.78314646211D+02 + Leave Link 804 at Mon Mar 25 23:39:39 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1518054. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.31298590D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0323114D-02 conv= 1.00D-05. + RLE energy= -0.2687340931 + E3= -0.25335201D-01 EROMP3= -0.78339981412D+02 + E4(SDQ)= -0.38736908D-02 ROMP4(SDQ)= -0.78343855103D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26860733 E(Corr)= -78.308682822 + NORM(A)= 0.10468937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.7576937D-01 conv= 1.00D-05. + RLE energy= -0.2743272863 + DE(Corr)= -0.29344208 E(CORR)= -78.333517578 Delta=-2.48D-02 + NORM(A)= 0.10489461D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.1610643D-01 conv= 1.00D-05. + RLE energy= -0.2855514901 + DE(Corr)= -0.29520065 E(CORR)= -78.335276148 Delta=-1.76D-03 + NORM(A)= 0.10540831D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.0713976D-01 conv= 1.00D-05. + RLE energy= -0.3013607458 + DE(Corr)= -0.29848215 E(CORR)= -78.338557643 Delta=-3.28D-03 + NORM(A)= 0.10634677D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.6714478D-02 conv= 1.00D-05. + RLE energy= -0.3040025994 + DE(Corr)= -0.30368031 E(CORR)= -78.343755799 Delta=-5.20D-03 + NORM(A)= 0.10653995D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.7812359D-03 conv= 1.00D-05. + RLE energy= -0.3047762519 + DE(Corr)= -0.30452417 E(CORR)= -78.344599664 Delta=-8.44D-04 + NORM(A)= 0.10659508D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.3312488D-04 conv= 1.00D-05. + RLE energy= -0.3047735234 + DE(Corr)= -0.30477464 E(CORR)= -78.344850130 Delta=-2.50D-04 + NORM(A)= 0.10659529D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.6104039D-04 conv= 1.00D-05. + RLE energy= -0.3047746828 + DE(Corr)= -0.30477508 E(CORR)= -78.344850569 Delta=-4.39D-07 + NORM(A)= 0.10659524D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.9464156D-05 conv= 1.00D-05. + RLE energy= -0.3047743962 + DE(Corr)= -0.30477435 E(CORR)= -78.344849840 Delta= 7.29D-07 + NORM(A)= 0.10659525D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.2768423D-05 conv= 1.00D-05. + RLE energy= -0.3047745039 + DE(Corr)= -0.30477451 E(CORR)= -78.344850007 Delta=-1.67D-07 + NORM(A)= 0.10659525D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.0996184D-06 conv= 1.00D-05. + RLE energy= -0.3047745251 + DE(Corr)= -0.30477451 E(CORR)= -78.344850006 Delta= 7.71D-10 + NORM(A)= 0.10659525D+01 + CI/CC converged in 11 iterations to DelEn= 7.71D-10 Conv= 1.00D-07 ErrA1= 3.10D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.135564D+00 + Largest amplitude= 1.36D-01 + Time for triples= 74.32 seconds. + T4(CCSD)= -0.99976575D-02 + T5(CCSD)= 0.26534535D-03 + CCSD(T)= -0.78354582318D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:43:04 2019, MaxMem= 33554432 cpu: 80.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) + (B3U) (AG) (B1U) (B2G) (B2U) (B3G) (B1U) (AG) + (B1G) (B1U) (B3G) (B3U) (AU) (AG) (B3G) (B2U) + (B2G) (AG) (B1U) (B2U) (B1G) (B3U) (B2G) (B1U) + (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734 + Alpha occ. eigenvalues -- -0.58583 -0.50040 -0.37564 + Alpha virt. eigenvalues -- 0.16934 0.20383 0.23237 0.23757 0.30370 + Alpha virt. eigenvalues -- 0.46555 0.57919 0.60897 0.68767 0.70932 + Alpha virt. eigenvalues -- 0.78268 0.80830 0.85957 0.93352 0.97580 + Alpha virt. eigenvalues -- 1.00886 1.13113 1.23721 1.23949 1.26450 + Alpha virt. eigenvalues -- 1.29455 1.59693 1.74299 1.75686 1.81538 + Alpha virt. eigenvalues -- 1.85126 1.86359 1.90777 1.96530 1.98325 + Alpha virt. eigenvalues -- 2.23349 2.25673 2.36486 2.43919 2.51320 + Alpha virt. eigenvalues -- 2.64950 2.69888 2.81829 3.11545 3.40289 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O + Eigenvalues -- -11.23592 -11.23422 -1.03274 -0.78924 -0.63734 + 1 1 C 1S 0.70497 0.70536 -0.15332 -0.11545 0.00000 + 2 2S 0.01232 0.01300 0.29691 0.23430 0.00000 + 3 3S -0.00407 -0.00649 0.19240 0.15660 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.31199 + 6 4PZ 0.00025 0.00012 -0.11905 0.16195 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11626 + 9 5PZ -0.00045 0.00106 -0.02534 0.07441 0.00000 + 10 6D 0 0.00028 0.00041 0.01927 -0.00988 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00040 + 13 6D+2 -0.00019 -0.00072 0.00226 -0.00613 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.70497 -0.70536 -0.15332 0.11545 0.00000 + 16 2S 0.01232 -0.01300 0.29691 -0.23430 0.00000 + 17 3S -0.00407 0.00649 0.19240 -0.15660 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.31199 + 20 4PZ -0.00025 0.00012 0.11905 0.16195 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11626 + 23 5PZ 0.00045 0.00106 0.02534 0.07441 0.00000 + 24 6D 0 0.00028 -0.00041 0.01927 0.00988 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00040 + 27 6D+2 -0.00019 0.00072 0.00226 0.00613 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00017 -0.00039 0.11127 0.19756 0.20997 + 30 2S 0.00104 0.00070 0.00746 0.03561 0.06179 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00028 0.00046 -0.01457 -0.02077 -0.01097 + 33 3PZ 0.00005 0.00028 -0.01108 -0.00921 -0.01086 + 34 4 H 1S -0.00017 -0.00039 0.11127 0.19756 -0.20997 + 35 2S 0.00104 0.00070 0.00746 0.03561 -0.06179 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.00028 -0.00046 0.01457 0.02077 -0.01097 + 38 3PZ 0.00005 0.00028 -0.01108 -0.00921 0.01086 + 39 5 H 1S -0.00017 0.00039 0.11127 -0.19756 0.20997 + 40 2S 0.00104 -0.00070 0.00746 -0.03561 0.06179 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00028 -0.00046 -0.01457 0.02077 -0.01097 + 43 3PZ -0.00005 0.00028 0.01108 -0.00921 0.01086 + 44 6 H 1S -0.00017 0.00039 0.11127 -0.19756 -0.20997 + 45 2S 0.00104 -0.00070 0.00746 -0.03561 -0.06179 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY -0.00028 0.00046 0.01457 -0.02077 -0.01097 + 48 3PZ -0.00005 0.00028 0.01108 -0.00921 -0.01086 + 6 7 8 9 10 + (AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V + Eigenvalues -- -0.58583 -0.50040 -0.37564 0.16934 0.20383 + 1 1 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059 + 2 2S -0.02747 0.00000 0.00000 0.00000 0.05142 + 3 3S 0.01199 0.00000 0.00000 0.00000 1.40085 + 4 4PX 0.00000 0.00000 0.38262 0.34224 0.00000 + 5 4PY 0.00000 0.29551 0.00000 0.00000 0.00000 + 6 4PZ 0.40442 0.00000 0.00000 0.00000 0.13632 + 7 5PX 0.00000 0.00000 0.29199 0.75733 0.00000 + 8 5PY 0.00000 0.12004 0.00000 0.00000 0.00000 + 9 5PZ 0.14439 0.00000 0.00000 0.00000 0.53647 + 10 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527 + 11 6D+1 0.00000 0.00000 -0.03244 0.02519 0.00000 + 12 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000 + 13 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059 + 16 2S -0.02747 0.00000 0.00000 0.00000 0.05142 + 17 3S 0.01199 0.00000 0.00000 0.00000 1.40085 + 18 4PX 0.00000 0.00000 0.38262 -0.34224 0.00000 + 19 4PY 0.00000 -0.29551 0.00000 0.00000 0.00000 + 20 4PZ -0.40442 0.00000 0.00000 0.00000 -0.13632 + 21 5PX 0.00000 0.00000 0.29199 -0.75733 0.00000 + 22 5PY 0.00000 -0.12004 0.00000 0.00000 0.00000 + 23 5PZ -0.14439 0.00000 0.00000 0.00000 -0.53647 + 24 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527 + 25 6D+1 0.00000 0.00000 0.03244 0.02519 0.00000 + 26 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000 + 27 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.16769 0.25369 0.00000 0.00000 -0.00940 + 30 2S 0.06381 0.13064 0.00000 0.00000 -0.93741 + 31 3PX 0.00000 0.00000 0.01318 0.01797 0.00000 + 32 3PY -0.01339 -0.00668 0.00000 0.00000 0.01003 + 33 3PZ 0.00265 -0.01174 0.00000 0.00000 0.00977 + 34 4 H 1S 0.16769 -0.25369 0.00000 0.00000 -0.00940 + 35 2S 0.06381 -0.13064 0.00000 0.00000 -0.93741 + 36 3PX 0.00000 0.00000 0.01318 0.01797 0.00000 + 37 3PY 0.01339 -0.00668 0.00000 0.00000 -0.01003 + 38 3PZ 0.00265 0.01174 0.00000 0.00000 0.00977 + 39 5 H 1S 0.16769 -0.25369 0.00000 0.00000 -0.00940 + 40 2S 0.06381 -0.13064 0.00000 0.00000 -0.93741 + 41 3PX 0.00000 0.00000 0.01318 -0.01797 0.00000 + 42 3PY -0.01339 0.00668 0.00000 0.00000 0.01003 + 43 3PZ -0.00265 -0.01174 0.00000 0.00000 -0.00977 + 44 6 H 1S 0.16769 0.25369 0.00000 0.00000 -0.00940 + 45 2S 0.06381 0.13064 0.00000 0.00000 -0.93741 + 46 3PX 0.00000 0.00000 0.01318 -0.01797 0.00000 + 47 3PY 0.01339 0.00668 0.00000 0.00000 -0.01003 + 48 3PZ -0.00265 0.01174 0.00000 0.00000 -0.00977 + 11 12 13 14 15 + (B2U)--V (B1U)--V (B3G)--V (B1U)--V (AG)--V + Eigenvalues -- 0.23237 0.23757 0.30370 0.46555 0.57919 + 1 1 C 1S 0.00000 -0.08718 0.00000 -0.06230 0.00499 + 2 2S 0.00000 0.08090 0.00000 -0.01589 0.17459 + 3 3S 0.00000 1.55630 0.00000 3.71721 0.42671 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.22424 0.00000 -0.19602 0.00000 0.00000 + 6 4PZ 0.00000 0.08131 0.00000 -0.14179 -0.42317 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.77415 0.00000 -1.65052 0.00000 0.00000 + 9 5PZ 0.00000 0.34389 0.00000 -3.41707 1.04445 + 10 6D 0 0.00000 0.00042 0.00000 0.04430 0.04983 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00114 0.00000 -0.03443 0.00000 0.00000 + 13 6D+2 0.00000 -0.02552 0.00000 -0.03626 0.02949 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.08718 0.00000 0.06230 0.00499 + 16 2S 0.00000 -0.08090 0.00000 0.01589 0.17459 + 17 3S 0.00000 -1.55630 0.00000 -3.71721 0.42671 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.22424 0.00000 0.19602 0.00000 0.00000 + 20 4PZ 0.00000 0.08131 0.00000 -0.14179 0.42317 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY -0.77415 0.00000 1.65052 0.00000 0.00000 + 23 5PZ 0.00000 0.34389 0.00000 -3.41707 -1.04445 + 24 6D 0 0.00000 -0.00042 0.00000 -0.04430 0.04983 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.00114 0.00000 -0.03443 0.00000 0.00000 + 27 6D+2 0.00000 0.02552 0.00000 0.03626 0.02949 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.02892 -0.01703 -0.02104 0.11119 -0.23084 + 30 2S 1.18235 -1.08338 1.67898 0.72305 -0.05930 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.01169 0.01828 -0.01567 0.01805 -0.00378 + 33 3PZ -0.00735 0.00534 -0.01762 0.00428 0.03409 + 34 4 H 1S -0.02892 -0.01703 0.02104 0.11119 -0.23084 + 35 2S -1.18235 -1.08338 -1.67898 0.72305 -0.05930 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.01169 -0.01828 -0.01567 -0.01805 0.00378 + 38 3PZ 0.00735 0.00534 0.01762 0.00428 0.03409 + 39 5 H 1S 0.02892 0.01703 0.02104 -0.11119 -0.23084 + 40 2S 1.18235 1.08338 -1.67898 -0.72305 -0.05930 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY -0.01169 -0.01828 0.01567 -0.01805 -0.00378 + 43 3PZ 0.00735 0.00534 -0.01762 0.00428 -0.03409 + 44 6 H 1S -0.02892 0.01703 -0.02104 -0.11119 -0.23084 + 45 2S -1.18235 1.08338 1.67898 -0.72305 -0.05930 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY -0.01169 0.01828 0.01567 0.01805 0.00378 + 48 3PZ -0.00735 0.00534 0.01762 0.00428 -0.03409 + 16 17 18 19 20 + (B2U)--V (B3U)--V (AG)--V (B1U)--V (B2G)--V + Eigenvalues -- 0.60897 0.68767 0.70932 0.78268 0.80830 + 1 1 C 1S 0.00000 0.00000 -0.04344 -0.09223 0.00000 + 2 2S 0.00000 0.00000 -0.31162 0.21944 0.00000 + 3 3S 0.00000 0.00000 0.50856 0.58208 0.00000 + 4 4PX 0.00000 0.67076 0.00000 0.00000 -0.76590 + 5 4PY 0.05603 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.26072 -0.14386 0.00000 + 7 5PX 0.00000 -0.61481 0.00000 0.00000 1.13216 + 8 5PY -0.39519 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.05148 -0.37810 0.00000 + 10 6D 0 0.00000 0.00000 -0.02934 -0.09892 0.00000 + 11 6D+1 0.00000 -0.11449 0.00000 0.00000 -0.09237 + 12 6D-1 0.14761 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.20853 0.18396 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.04344 0.09223 0.00000 + 16 2S 0.00000 0.00000 -0.31162 -0.21944 0.00000 + 17 3S 0.00000 0.00000 0.50856 -0.58208 0.00000 + 18 4PX 0.00000 0.67076 0.00000 0.00000 0.76590 + 19 4PY 0.05603 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.26072 -0.14386 0.00000 + 21 5PX 0.00000 -0.61481 0.00000 0.00000 -1.13216 + 22 5PY -0.39519 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.05148 -0.37810 0.00000 + 24 6D 0 0.00000 0.00000 -0.02934 0.09892 0.00000 + 25 6D+1 0.00000 0.11449 0.00000 0.00000 -0.09237 + 26 6D-1 -0.14761 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.20853 -0.18396 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.51791 0.00000 -0.48878 -0.53751 0.00000 + 30 2S -0.23084 0.00000 0.14432 0.45999 0.00000 + 31 3PX 0.00000 0.02009 0.00000 0.00000 -0.03284 + 32 3PY 0.01453 0.00000 -0.08723 -0.09544 0.00000 + 33 3PZ 0.06838 0.00000 -0.02551 -0.06147 0.00000 + 34 4 H 1S -0.51791 0.00000 -0.48878 -0.53751 0.00000 + 35 2S 0.23084 0.00000 0.14432 0.45999 0.00000 + 36 3PX 0.00000 0.02009 0.00000 0.00000 -0.03284 + 37 3PY 0.01453 0.00000 0.08723 0.09544 0.00000 + 38 3PZ -0.06838 0.00000 -0.02551 -0.06147 0.00000 + 39 5 H 1S 0.51791 0.00000 -0.48878 0.53751 0.00000 + 40 2S -0.23084 0.00000 0.14432 -0.45999 0.00000 + 41 3PX 0.00000 0.02009 0.00000 0.00000 0.03284 + 42 3PY 0.01453 0.00000 -0.08723 0.09544 0.00000 + 43 3PZ -0.06838 0.00000 0.02551 -0.06147 0.00000 + 44 6 H 1S -0.51791 0.00000 -0.48878 0.53751 0.00000 + 45 2S 0.23084 0.00000 0.14432 -0.45999 0.00000 + 46 3PX 0.00000 0.02009 0.00000 0.00000 0.03284 + 47 3PY 0.01453 0.00000 0.08723 -0.09544 0.00000 + 48 3PZ 0.06838 0.00000 0.02551 -0.06147 0.00000 + 21 22 23 24 25 + (B2U)--V (B3G)--V (B1U)--V (AG)--V (B1G)--V + Eigenvalues -- 0.85957 0.93352 0.97580 1.00886 1.13113 + 1 1 C 1S 0.00000 0.00000 -0.02460 0.00159 0.00000 + 2 2S 0.00000 0.00000 -0.26694 -1.12417 0.00000 + 3 3S 0.00000 0.00000 -0.46390 2.27505 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.59402 -0.69020 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.66150 -0.22716 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 1.36767 2.06582 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 2.03316 0.66185 0.00000 + 10 6D 0 0.00000 0.00000 -0.28309 -0.12635 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.23611 0.12656 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.10174 -0.06891 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.48157 + 15 2 C 1S 0.00000 0.00000 0.02460 0.00159 0.00000 + 16 2S 0.00000 0.00000 0.26694 -1.12417 0.00000 + 17 3S 0.00000 0.00000 0.46390 2.27505 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.59402 0.69020 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.66150 0.22716 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 1.36767 -2.06582 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 2.03316 -0.66185 0.00000 + 24 6D 0 0.00000 0.00000 0.28309 -0.12635 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.23611 0.12656 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.10174 -0.06891 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.48157 + 29 3 H 1S 0.01401 0.12955 0.05710 0.03383 0.00000 + 30 2S -1.08994 -1.25537 -0.91230 -0.82679 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.19756 + 32 3PY 0.14102 0.12137 0.13411 0.14875 0.00000 + 33 3PZ 0.07033 0.13806 -0.00202 0.05419 0.00000 + 34 4 H 1S -0.01401 -0.12955 0.05710 0.03383 0.00000 + 35 2S 1.08994 1.25537 -0.91230 -0.82679 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.19756 + 37 3PY 0.14102 0.12137 -0.13411 -0.14875 0.00000 + 38 3PZ -0.07033 -0.13806 -0.00202 0.05419 0.00000 + 39 5 H 1S 0.01401 -0.12955 -0.05710 0.03383 0.00000 + 40 2S -1.08994 1.25537 0.91230 -0.82679 0.00000 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.19756 + 42 3PY 0.14102 -0.12137 -0.13411 0.14875 0.00000 + 43 3PZ -0.07033 0.13806 -0.00202 -0.05419 0.00000 + 44 6 H 1S -0.01401 0.12955 -0.05710 0.03383 0.00000 + 45 2S 1.08994 -1.25537 0.91230 -0.82679 0.00000 + 46 3PX 0.00000 0.00000 0.00000 0.00000 -0.19756 + 47 3PY 0.14102 -0.12137 0.13411 -0.14875 0.00000 + 48 3PZ 0.07033 -0.13806 -0.00202 -0.05419 0.00000 + 26 27 28 29 30 + (B1U)--V (B3G)--V (B3U)--V (AU)--V (AG)--V + Eigenvalues -- 1.23721 1.23949 1.26450 1.29455 1.59693 + 1 1 C 1S -0.03901 0.00000 0.00000 0.00000 -0.03274 + 2 2S -1.35336 0.00000 0.00000 0.00000 -0.23509 + 3 3S 6.20337 0.00000 0.00000 0.00000 0.98090 + 4 4PX 0.00000 0.00000 0.20756 0.00000 0.00000 + 5 4PY 0.00000 -0.17179 0.00000 0.00000 0.00000 + 6 4PZ 0.08836 0.00000 0.00000 0.00000 -0.00477 + 7 5PX 0.00000 0.00000 -0.14191 0.00000 0.00000 + 8 5PY 0.00000 2.99299 0.00000 0.00000 0.00000 + 9 5PZ -2.23989 0.00000 0.00000 0.00000 0.61499 + 10 6D 0 0.25711 0.00000 0.00000 0.00000 -0.01177 + 11 6D+1 0.00000 0.00000 0.48140 0.00000 0.00000 + 12 6D-1 0.00000 -0.25253 0.00000 0.00000 0.00000 + 13 6D+2 0.08836 0.00000 0.00000 0.00000 -0.63197 + 14 6D-2 0.00000 0.00000 0.00000 0.39201 0.00000 + 15 2 C 1S 0.03901 0.00000 0.00000 0.00000 -0.03274 + 16 2S 1.35336 0.00000 0.00000 0.00000 -0.23509 + 17 3S -6.20337 0.00000 0.00000 0.00000 0.98090 + 18 4PX 0.00000 0.00000 0.20756 0.00000 0.00000 + 19 4PY 0.00000 0.17179 0.00000 0.00000 0.00000 + 20 4PZ 0.08836 0.00000 0.00000 0.00000 0.00477 + 21 5PX 0.00000 0.00000 -0.14191 0.00000 0.00000 + 22 5PY 0.00000 -2.99299 0.00000 0.00000 0.00000 + 23 5PZ -2.23989 0.00000 0.00000 0.00000 -0.61499 + 24 6D 0 -0.25711 0.00000 0.00000 0.00000 -0.01177 + 25 6D+1 0.00000 0.00000 -0.48140 0.00000 0.00000 + 26 6D-1 0.00000 -0.25253 0.00000 0.00000 0.00000 + 27 6D+2 -0.08836 0.00000 0.00000 0.00000 -0.63197 + 28 6D-2 0.00000 0.00000 0.00000 -0.39201 0.00000 + 29 3 H 1S -0.24787 -0.65362 0.00000 0.00000 -0.53155 + 30 2S -0.24094 -0.90400 0.00000 0.00000 -0.16445 + 31 3PX 0.00000 0.00000 0.19597 0.31103 0.00000 + 32 3PY 0.08934 0.03093 0.00000 0.00000 -0.00282 + 33 3PZ 0.08586 -0.14176 0.00000 0.00000 -0.17009 + 34 4 H 1S -0.24787 0.65362 0.00000 0.00000 -0.53155 + 35 2S -0.24094 0.90400 0.00000 0.00000 -0.16445 + 36 3PX 0.00000 0.00000 0.19597 -0.31103 0.00000 + 37 3PY -0.08934 0.03093 0.00000 0.00000 0.00282 + 38 3PZ 0.08586 0.14176 0.00000 0.00000 -0.17009 + 39 5 H 1S 0.24787 0.65362 0.00000 0.00000 -0.53155 + 40 2S 0.24094 0.90400 0.00000 0.00000 -0.16445 + 41 3PX 0.00000 0.00000 0.19597 -0.31103 0.00000 + 42 3PY -0.08934 -0.03093 0.00000 0.00000 -0.00282 + 43 3PZ 0.08586 -0.14176 0.00000 0.00000 0.17009 + 44 6 H 1S 0.24787 -0.65362 0.00000 0.00000 -0.53155 + 45 2S 0.24094 -0.90400 0.00000 0.00000 -0.16445 + 46 3PX 0.00000 0.00000 0.19597 0.31103 0.00000 + 47 3PY 0.08934 -0.03093 0.00000 0.00000 0.00282 + 48 3PZ 0.08586 0.14176 0.00000 0.00000 0.17009 + 31 32 33 34 35 + (B3G)--V (B2U)--V (B2G)--V (AG)--V (B1U)--V + Eigenvalues -- 1.74299 1.75686 1.81538 1.85126 1.86359 + 1 1 C 1S 0.00000 0.00000 0.00000 0.04525 0.00885 + 2 2S 0.00000 0.00000 0.00000 0.70719 -0.48564 + 3 3S 0.00000 0.00000 0.00000 -0.27200 -0.75520 + 4 4PX 0.00000 0.00000 0.23860 0.00000 0.00000 + 5 4PY -0.07486 -0.02809 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.23485 0.34287 + 7 5PX 0.00000 0.00000 0.63919 0.00000 0.00000 + 8 5PY 2.12244 0.59387 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.69528 1.23748 + 10 6D 0 0.00000 0.00000 0.00000 -0.50608 -0.09215 + 11 6D+1 0.00000 0.00000 -0.39208 0.00000 0.00000 + 12 6D-1 0.04642 0.34002 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.22807 -0.32834 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.04525 -0.00885 + 16 2S 0.00000 0.00000 0.00000 0.70719 0.48564 + 17 3S 0.00000 0.00000 0.00000 -0.27200 0.75520 + 18 4PX 0.00000 0.00000 -0.23860 0.00000 0.00000 + 19 4PY 0.07486 -0.02809 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.23485 0.34287 + 21 5PX 0.00000 0.00000 -0.63919 0.00000 0.00000 + 22 5PY -2.12244 0.59387 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 -0.69528 1.23748 + 24 6D 0 0.00000 0.00000 0.00000 -0.50608 0.09215 + 25 6D+1 0.00000 0.00000 -0.39208 0.00000 0.00000 + 26 6D-1 0.04642 -0.34002 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.22807 0.32834 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.53226 -0.40132 0.00000 -0.01485 -0.27384 + 30 2S -0.64439 -0.13928 0.00000 -0.00457 -0.20916 + 31 3PX 0.00000 0.00000 -0.48604 0.00000 0.00000 + 32 3PY -0.35764 -0.35616 0.00000 0.17654 0.07113 + 33 3PZ 0.33844 0.21296 0.00000 -0.28602 -0.43698 + 34 4 H 1S 0.53226 0.40132 0.00000 -0.01485 -0.27384 + 35 2S 0.64439 0.13928 0.00000 -0.00457 -0.20916 + 36 3PX 0.00000 0.00000 -0.48604 0.00000 0.00000 + 37 3PY -0.35764 -0.35616 0.00000 -0.17654 -0.07113 + 38 3PZ -0.33844 -0.21296 0.00000 -0.28602 -0.43698 + 39 5 H 1S 0.53226 -0.40132 0.00000 -0.01485 0.27384 + 40 2S 0.64439 -0.13928 0.00000 -0.00457 0.20916 + 41 3PX 0.00000 0.00000 0.48604 0.00000 0.00000 + 42 3PY 0.35764 -0.35616 0.00000 0.17654 -0.07113 + 43 3PZ 0.33844 -0.21296 0.00000 0.28602 -0.43698 + 44 6 H 1S -0.53226 0.40132 0.00000 -0.01485 0.27384 + 45 2S -0.64439 0.13928 0.00000 -0.00457 0.20916 + 46 3PX 0.00000 0.00000 0.48604 0.00000 0.00000 + 47 3PY 0.35764 -0.35616 0.00000 -0.17654 0.07113 + 48 3PZ -0.33844 0.21296 0.00000 0.28602 -0.43698 + 36 37 38 39 40 + (B2U)--V (B1G)--V (B3U)--V (B2G)--V (B1U)--V + Eigenvalues -- 1.90777 1.96530 1.98325 2.23349 2.25673 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06494 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.19235 + 3 3S 0.00000 0.00000 0.00000 0.00000 4.24693 + 4 4PX 0.00000 0.00000 -0.26315 -0.17385 0.00000 + 5 4PY 0.07768 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.89350 + 7 5PX 0.00000 0.00000 -0.17411 -0.09852 0.00000 + 8 5PY -0.19408 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.27581 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.77037 + 11 6D+1 0.00000 0.00000 -0.42674 1.09747 0.00000 + 12 6D-1 0.45569 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.48926 + 14 6D-2 0.00000 0.58915 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.06494 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.19235 + 17 3S 0.00000 0.00000 0.00000 0.00000 -4.24693 + 18 4PX 0.00000 0.00000 -0.26315 0.17385 0.00000 + 19 4PY 0.07768 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.89350 + 21 5PX 0.00000 0.00000 -0.17411 0.09852 0.00000 + 22 5PY -0.19408 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.27581 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.77037 + 25 6D+1 0.00000 0.00000 0.42674 1.09747 0.00000 + 26 6D-1 -0.45569 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.48926 + 28 6D-2 0.00000 0.58915 0.00000 0.00000 0.00000 + 29 3 H 1S -0.22016 0.00000 0.00000 0.00000 -0.25828 + 30 2S 0.27740 0.00000 0.00000 0.00000 0.30957 + 31 3PX 0.00000 -0.55308 0.55314 -0.36565 0.00000 + 32 3PY 0.07274 0.00000 0.00000 0.00000 -0.27665 + 33 3PZ -0.44904 0.00000 0.00000 0.00000 0.06854 + 34 4 H 1S 0.22016 0.00000 0.00000 0.00000 -0.25828 + 35 2S -0.27740 0.00000 0.00000 0.00000 0.30957 + 36 3PX 0.00000 0.55308 0.55314 -0.36565 0.00000 + 37 3PY 0.07274 0.00000 0.00000 0.00000 0.27665 + 38 3PZ 0.44904 0.00000 0.00000 0.00000 0.06854 + 39 5 H 1S -0.22016 0.00000 0.00000 0.00000 0.25828 + 40 2S 0.27740 0.00000 0.00000 0.00000 -0.30957 + 41 3PX 0.00000 -0.55308 0.55314 0.36565 0.00000 + 42 3PY 0.07274 0.00000 0.00000 0.00000 0.27665 + 43 3PZ 0.44904 0.00000 0.00000 0.00000 0.06854 + 44 6 H 1S 0.22016 0.00000 0.00000 0.00000 0.25828 + 45 2S -0.27740 0.00000 0.00000 0.00000 -0.30957 + 46 3PX 0.00000 0.55308 0.55314 0.36565 0.00000 + 47 3PY 0.07274 0.00000 0.00000 0.00000 -0.27665 + 48 3PZ -0.44904 0.00000 0.00000 0.00000 0.06854 + 41 42 43 44 45 + (AU)--V (B3G)--V (AG)--V (B1U)--V (AG)--V + Eigenvalues -- 2.36486 2.43919 2.51320 2.64950 2.69888 + 1 1 C 1S 0.00000 0.00000 -0.05298 -0.00661 -0.00922 + 2 2S 0.00000 0.00000 -0.37737 1.07095 0.87774 + 3 3S 0.00000 0.00000 0.68419 0.48122 0.78020 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.80173 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.35653 -0.31505 0.57476 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.57532 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.18581 0.37712 0.25616 + 10 6D 0 0.00000 0.00000 0.77767 0.95543 -0.20463 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.28340 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.21912 -0.04136 -0.57841 + 14 6D-2 0.87978 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.05298 0.00661 -0.00922 + 16 2S 0.00000 0.00000 -0.37737 -1.07095 0.87774 + 17 3S 0.00000 0.00000 0.68419 -0.48122 0.78020 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.80173 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.35653 -0.31505 -0.57476 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.57532 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.18581 0.37712 -0.25616 + 24 6D 0 0.00000 0.00000 0.77767 -0.95543 -0.20463 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.28340 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.21912 0.04136 -0.57841 + 28 6D-2 -0.87978 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.21846 -0.02571 -0.29879 -0.72007 + 30 2S 0.00000 -0.47423 -0.23141 -0.30411 -0.25973 + 31 3PX -0.53824 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.39380 0.40895 0.63477 0.63483 + 33 3PZ 0.00000 0.49248 -0.42298 -0.13146 0.52905 + 34 4 H 1S 0.00000 0.21846 -0.02571 -0.29879 -0.72007 + 35 2S 0.00000 0.47423 -0.23141 -0.30411 -0.25973 + 36 3PX 0.53824 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.39380 -0.40895 -0.63477 -0.63483 + 38 3PZ 0.00000 -0.49248 -0.42298 -0.13146 0.52905 + 39 5 H 1S 0.00000 0.21846 -0.02571 0.29879 -0.72007 + 40 2S 0.00000 0.47423 -0.23141 0.30411 -0.25973 + 41 3PX 0.53824 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 -0.39380 0.40895 -0.63477 0.63483 + 43 3PZ 0.00000 0.49248 0.42298 -0.13146 -0.52905 + 44 6 H 1S 0.00000 -0.21846 -0.02571 0.29879 -0.72007 + 45 2S 0.00000 -0.47423 -0.23141 0.30411 -0.25973 + 46 3PX -0.53824 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 -0.39380 -0.40895 0.63477 -0.63483 + 48 3PZ 0.00000 -0.49248 0.42298 -0.13146 -0.52905 + 46 47 48 + (B2U)--V (B1U)--V (B3G)--V + Eigenvalues -- 2.81829 3.11545 3.40289 + 1 1 C 1S 0.00000 -0.07978 0.00000 + 2 2S 0.00000 0.03030 0.00000 + 3 3S 0.00000 3.04383 0.00000 + 4 4PX 0.00000 0.00000 0.00000 + 5 4PY 1.08095 0.00000 0.55731 + 6 4PZ 0.00000 0.78458 0.00000 + 7 5PX 0.00000 0.00000 0.00000 + 8 5PY 0.64285 0.00000 0.67193 + 9 5PZ 0.00000 -0.62660 0.00000 + 10 6D 0 0.00000 -0.53850 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 + 12 6D-1 0.80408 0.00000 1.98950 + 13 6D+2 0.00000 -1.13123 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.07978 0.00000 + 16 2S 0.00000 -0.03030 0.00000 + 17 3S 0.00000 -3.04383 0.00000 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 1.08095 0.00000 -0.55731 + 20 4PZ 0.00000 0.78458 0.00000 + 21 5PX 0.00000 0.00000 0.00000 + 22 5PY 0.64285 0.00000 -0.67193 + 23 5PZ 0.00000 -0.62660 0.00000 + 24 6D 0 0.00000 0.53850 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 + 26 6D-1 -0.80408 0.00000 1.98950 + 27 6D+2 0.00000 1.13123 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S -0.86857 -0.99518 -1.19370 + 30 2S -0.43803 -0.25409 -0.20348 + 31 3PX 0.00000 0.00000 0.00000 + 32 3PY 0.68813 0.40619 0.77338 + 33 3PZ 0.43481 0.70020 0.11228 + 34 4 H 1S 0.86857 -0.99518 1.19370 + 35 2S 0.43803 -0.25409 0.20348 + 36 3PX 0.00000 0.00000 0.00000 + 37 3PY 0.68813 -0.40619 0.77338 + 38 3PZ -0.43481 0.70020 -0.11228 + 39 5 H 1S -0.86857 0.99518 1.19370 + 40 2S -0.43803 0.25409 0.20348 + 41 3PX 0.00000 0.00000 0.00000 + 42 3PY 0.68813 -0.40619 -0.77338 + 43 3PZ -0.43481 0.70020 0.11228 + 44 6 H 1S 0.86857 0.99518 -1.19370 + 45 2S 0.43803 0.25409 -0.20348 + 46 3PX 0.00000 0.00000 0.00000 + 47 3PY 0.68813 0.40619 -0.77338 + 48 3PZ 0.43481 0.70020 -0.11228 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03145 + 2 2S -0.05497 0.14413 + 3 3S -0.05491 0.09335 0.06174 + 4 4PX 0.00000 0.00000 0.00000 0.14640 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18467 + 6 4PZ 0.00367 -0.00850 0.00730 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11172 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07175 + 9 5PZ -0.00290 0.00595 0.00850 0.00000 0.00000 + 10 6D 0 -0.00150 0.00391 0.00194 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01241 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01236 + 13 6D+2 -0.00040 -0.00043 -0.00067 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00973 -0.01922 -0.00960 0.00000 0.00000 + 16 2S -0.01922 0.03400 0.02014 0.00000 0.00000 + 17 3S -0.00960 0.02014 0.01261 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.14640 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.01001 + 20 4PZ -0.04090 0.08440 0.04342 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11172 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00080 + 23 5PZ -0.01279 0.02894 0.01479 0.00000 0.00000 + 24 6D 0 -0.00436 0.00853 0.00504 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01241 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01211 + 27 6D+2 -0.00080 0.00246 0.00124 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.03866 0.07471 0.05436 0.00000 0.14048 + 30 2S -0.00342 0.00883 0.00777 0.00000 0.05788 + 31 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 32 3PY 0.00503 -0.00882 -0.00622 0.00000 -0.00540 + 33 3PZ 0.00302 -0.00552 -0.00354 0.00000 -0.00686 + 34 4 H 1S -0.03866 0.07471 0.05436 0.00000 -0.14048 + 35 2S -0.00342 0.00883 0.00777 0.00000 -0.05788 + 36 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 37 3PY -0.00503 0.00882 0.00622 0.00000 -0.00540 + 38 3PZ 0.00302 -0.00552 -0.00354 0.00000 0.00686 + 39 5 H 1S 0.00750 -0.01785 -0.00752 0.00000 -0.00946 + 40 2S 0.00382 -0.00788 -0.00338 0.00000 -0.01933 + 41 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 42 3PY -0.00042 0.00090 0.00029 0.00000 -0.00145 + 43 3PZ -0.00050 0.00121 0.00066 0.00000 -0.00008 + 44 6 H 1S 0.00750 -0.01785 -0.00752 0.00000 0.00946 + 45 2S 0.00382 -0.00788 -0.00338 0.00000 0.01933 + 46 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 47 3PY 0.00042 -0.00090 -0.00029 0.00000 -0.00145 + 48 3PZ -0.00050 0.00121 0.00066 0.00000 0.00008 + 6 7 8 9 10 + 6 4PZ 0.20395 + 7 5PX 0.00000 0.08526 + 8 5PY 0.00000 0.00000 0.02793 + 9 5PZ 0.07346 0.00000 0.00000 0.02703 + 10 6D 0 -0.01125 0.00000 0.00000 -0.00385 0.00080 + 11 6D+1 0.00000 -0.00947 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00502 0.00000 0.00000 + 13 6D+2 -0.00633 0.00000 0.00000 -0.00232 0.00033 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04090 0.00000 0.00000 0.01279 -0.00436 + 16 2S -0.08440 0.00000 0.00000 -0.02894 0.00853 + 17 3S -0.04342 0.00000 0.00000 -0.01479 0.00504 + 18 4PX 0.00000 0.11172 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00080 0.00000 0.00000 + 20 4PZ -0.15149 0.00000 0.00000 -0.04936 0.00805 + 21 5PX 0.00000 0.08526 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00089 0.00000 0.00000 + 23 5PZ -0.04936 0.00000 0.00000 -0.01595 0.00238 + 24 6D 0 -0.00805 0.00000 0.00000 -0.00238 0.00060 + 25 6D+1 0.00000 0.00947 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00492 0.00000 0.00000 + 27 6D+2 -0.00435 0.00000 0.00000 -0.00141 0.00021 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.08657 0.00000 0.05486 0.03609 -0.00286 + 30 2S 0.03068 0.00000 0.02287 0.01167 -0.00137 + 31 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 32 3PY -0.00704 0.00000 -0.00208 -0.00311 0.00017 + 33 3PZ 0.00090 0.00000 -0.00267 -0.00002 -0.00017 + 34 4 H 1S 0.08657 0.00000 -0.05486 0.03609 -0.00286 + 35 2S 0.03068 0.00000 -0.02287 0.01167 -0.00137 + 36 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 37 3PY 0.00704 0.00000 -0.00208 0.00311 -0.00017 + 38 3PZ 0.00090 0.00000 0.00267 -0.00002 -0.00017 + 39 5 H 1S 0.02257 0.00000 -0.00604 0.00669 0.00105 + 40 2S 0.01915 0.00000 -0.00850 0.00637 -0.00067 + 41 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 42 3PY -0.00032 0.00000 -0.00047 -0.00002 -0.00024 + 43 3PZ -0.00388 0.00000 -0.00015 -0.00135 0.00035 + 44 6 H 1S 0.02257 0.00000 0.00604 0.00669 0.00105 + 45 2S 0.01915 0.00000 0.00850 0.00637 -0.00067 + 46 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 47 3PY 0.00032 0.00000 -0.00047 0.00002 0.00024 + 48 3PZ -0.00388 0.00000 0.00015 -0.00135 0.00035 + 11 12 13 14 15 + 11 6D+1 0.00105 + 12 6D-1 0.00000 0.00171 + 13 6D+2 0.00000 0.00000 0.00020 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00080 0.00000 1.03145 + 16 2S 0.00000 0.00000 0.00246 0.00000 -0.05497 + 17 3S 0.00000 0.00000 0.00124 0.00000 -0.05491 + 18 4PX -0.01241 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01211 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00435 0.00000 -0.00367 + 21 5PX -0.00947 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00492 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00141 0.00000 0.00290 + 24 6D 0 0.00000 0.00000 0.00021 0.00000 -0.00150 + 25 6D+1 -0.00105 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00171 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00012 0.00000 -0.00040 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.01059 -0.00306 0.00000 0.00750 + 30 2S 0.00000 0.00543 -0.00100 0.00000 0.00382 + 31 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00028 0.00026 0.00000 -0.00042 + 33 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00050 + 34 4 H 1S 0.00000 -0.01059 -0.00306 0.00000 0.00750 + 35 2S 0.00000 -0.00543 -0.00100 0.00000 0.00382 + 36 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00028 -0.00026 0.00000 0.00042 + 38 3PZ 0.00000 0.00049 0.00000 0.00000 0.00050 + 39 5 H 1S 0.00000 -0.01042 -0.00064 0.00000 -0.03866 + 40 2S 0.00000 -0.00538 -0.00056 0.00000 -0.00342 + 41 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00027 0.00001 0.00000 0.00503 + 43 3PZ 0.00000 -0.00048 0.00011 0.00000 -0.00302 + 44 6 H 1S 0.00000 0.01042 -0.00064 0.00000 -0.03866 + 45 2S 0.00000 0.00538 -0.00056 0.00000 -0.00342 + 46 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00027 -0.00001 0.00000 -0.00503 + 48 3PZ 0.00000 0.00048 0.00011 0.00000 -0.00302 + 16 17 18 19 20 + 16 2S 0.14413 + 17 3S 0.09335 0.06174 + 18 4PX 0.00000 0.00000 0.14640 + 19 4PY 0.00000 0.00000 0.00000 0.18467 + 20 4PZ 0.00850 -0.00730 0.00000 0.00000 0.20395 + 21 5PX 0.00000 0.00000 0.11172 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.07175 0.00000 + 23 5PZ -0.00595 -0.00850 0.00000 0.00000 0.07346 + 24 6D 0 0.00391 0.00194 0.00000 0.00000 0.01125 + 25 6D+1 0.00000 0.00000 0.01241 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01236 0.00000 + 27 6D+2 -0.00043 -0.00067 0.00000 0.00000 0.00633 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01785 -0.00752 0.00000 -0.00946 -0.02257 + 30 2S -0.00788 -0.00338 0.00000 -0.01933 -0.01915 + 31 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 32 3PY 0.00090 0.00029 0.00000 -0.00145 0.00032 + 33 3PZ -0.00121 -0.00066 0.00000 0.00008 -0.00388 + 34 4 H 1S -0.01785 -0.00752 0.00000 0.00946 -0.02257 + 35 2S -0.00788 -0.00338 0.00000 0.01933 -0.01915 + 36 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 37 3PY -0.00090 -0.00029 0.00000 -0.00145 -0.00032 + 38 3PZ -0.00121 -0.00066 0.00000 -0.00008 -0.00388 + 39 5 H 1S 0.07471 0.05436 0.00000 0.14048 -0.08657 + 40 2S 0.00883 0.00777 0.00000 0.05788 -0.03068 + 41 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 42 3PY -0.00882 -0.00622 0.00000 -0.00540 0.00704 + 43 3PZ 0.00552 0.00354 0.00000 0.00686 0.00090 + 44 6 H 1S 0.07471 0.05436 0.00000 -0.14048 -0.08657 + 45 2S 0.00883 0.00777 0.00000 -0.05788 -0.03068 + 46 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 47 3PY 0.00882 0.00622 0.00000 -0.00540 -0.00704 + 48 3PZ 0.00552 0.00354 0.00000 -0.00686 0.00090 + 21 22 23 24 25 + 21 5PX 0.08526 + 22 5PY 0.00000 0.02793 + 23 5PZ 0.00000 0.00000 0.02703 + 24 6D 0 0.00000 0.00000 0.00385 0.00080 + 25 6D+1 0.00947 0.00000 0.00000 0.00000 0.00105 + 26 6D-1 0.00000 -0.00502 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00232 0.00033 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00604 -0.00669 0.00105 0.00000 + 30 2S 0.00000 -0.00850 -0.00637 -0.00067 0.00000 + 31 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 32 3PY 0.00000 -0.00047 0.00002 -0.00024 0.00000 + 33 3PZ 0.00000 0.00015 -0.00135 -0.00035 0.00000 + 34 4 H 1S 0.00000 0.00604 -0.00669 0.00105 0.00000 + 35 2S 0.00000 0.00850 -0.00637 -0.00067 0.00000 + 36 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 37 3PY 0.00000 -0.00047 -0.00002 0.00024 0.00000 + 38 3PZ 0.00000 -0.00015 -0.00135 -0.00035 0.00000 + 39 5 H 1S 0.00000 0.05486 -0.03609 -0.00286 0.00000 + 40 2S 0.00000 0.02287 -0.01167 -0.00137 0.00000 + 41 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 42 3PY 0.00000 -0.00208 0.00311 0.00017 0.00000 + 43 3PZ 0.00000 0.00267 -0.00002 0.00017 0.00000 + 44 6 H 1S 0.00000 -0.05486 -0.03609 -0.00286 0.00000 + 45 2S 0.00000 -0.02287 -0.01167 -0.00137 0.00000 + 46 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 47 3PY 0.00000 -0.00208 -0.00311 -0.00017 0.00000 + 48 3PZ 0.00000 -0.00267 -0.00002 0.00017 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00171 + 27 6D+2 0.00000 0.00020 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01042 -0.00064 0.00000 0.18798 + 30 2S 0.00538 -0.00056 0.00000 0.06468 0.02628 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00027 0.00001 0.00000 -0.01197 -0.00325 + 33 3PZ -0.00048 -0.00011 0.00000 -0.00787 -0.00245 + 34 4 H 1S -0.01042 -0.00064 0.00000 -0.02891 -0.02755 + 35 2S -0.00538 -0.00056 0.00000 -0.02755 -0.01549 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.00027 -0.00001 0.00000 0.00397 0.00015 + 38 3PZ 0.00048 -0.00011 0.00000 0.00265 0.00196 + 39 5 H 1S -0.01059 -0.00306 0.00000 -0.01880 -0.01567 + 40 2S -0.00543 -0.00100 0.00000 -0.01567 -0.01039 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00028 0.00026 0.00000 -0.00037 -0.00003 + 43 3PZ -0.00049 0.00000 0.00000 -0.00173 -0.00128 + 44 6 H 1S 0.01059 -0.00306 0.00000 0.02174 0.02466 + 45 2S 0.00543 -0.00100 0.00000 0.02466 0.01611 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00028 -0.00026 0.00000 -0.00085 0.00042 + 48 3PZ 0.00049 0.00000 0.00000 -0.00033 0.00045 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00099 + 33 3PZ 0.00000 0.00051 0.00047 + 34 4 H 1S 0.00000 -0.00397 0.00265 0.18798 + 35 2S 0.00000 -0.00015 0.00196 0.06468 0.02628 + 36 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00066 -0.00012 0.01197 0.00325 + 38 3PZ 0.00000 0.00012 -0.00004 -0.00787 -0.00245 + 39 5 H 1S 0.00000 -0.00037 0.00173 0.02174 0.02466 + 40 2S 0.00000 -0.00003 0.00128 0.02466 0.01611 + 41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00004 -0.00002 0.00085 -0.00042 + 43 3PZ 0.00000 0.00002 -0.00002 -0.00033 0.00045 + 44 6 H 1S 0.00000 0.00085 0.00033 -0.01880 -0.01567 + 45 2S 0.00000 -0.00042 -0.00045 -0.01567 -0.01039 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00012 0.00011 0.00037 0.00003 + 48 3PZ 0.00000 0.00011 -0.00007 -0.00173 -0.00128 + 36 37 38 39 40 + 36 3PX 0.00017 + 37 3PY 0.00000 0.00099 + 38 3PZ 0.00000 -0.00051 0.00047 + 39 5 H 1S 0.00000 -0.00085 0.00033 0.18798 + 40 2S 0.00000 0.00042 -0.00045 0.06468 0.02628 + 41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00012 -0.00011 -0.01197 -0.00325 + 43 3PZ 0.00000 -0.00011 -0.00007 0.00787 0.00245 + 44 6 H 1S 0.00000 0.00037 0.00173 -0.02891 -0.02755 + 45 2S 0.00000 0.00003 0.00128 -0.02755 -0.01549 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00004 0.00002 0.00397 0.00015 + 48 3PZ 0.00000 -0.00002 -0.00002 -0.00265 -0.00196 + 41 42 43 44 45 + 41 3PX 0.00017 + 42 3PY 0.00000 0.00099 + 43 3PZ 0.00000 -0.00051 0.00047 + 44 6 H 1S 0.00000 -0.00397 -0.00265 0.18798 + 45 2S 0.00000 -0.00015 -0.00196 0.06468 0.02628 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 -0.00066 0.00012 0.01197 0.00325 + 48 3PZ 0.00000 -0.00012 -0.00004 0.00787 0.00245 + 46 47 48 + 46 3PX 0.00017 + 47 3PY 0.00000 0.00099 + 48 3PZ 0.00000 0.00051 0.00047 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03145 + 2 2S -0.05497 0.14413 + 3 3S -0.05491 0.09335 0.06174 + 4 4PX 0.00000 0.00000 0.00000 0.14640 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18467 + 6 4PZ 0.00367 -0.00850 0.00730 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11172 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07175 + 9 5PZ -0.00290 0.00595 0.00850 0.00000 0.00000 + 10 6D 0 -0.00150 0.00391 0.00194 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01241 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01236 + 13 6D+2 -0.00040 -0.00043 -0.00067 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00973 -0.01922 -0.00960 0.00000 0.00000 + 16 2S -0.01922 0.03400 0.02014 0.00000 0.00000 + 17 3S -0.00960 0.02014 0.01261 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.14640 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.01001 + 20 4PZ -0.04090 0.08440 0.04342 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11172 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00080 + 23 5PZ -0.01279 0.02894 0.01479 0.00000 0.00000 + 24 6D 0 -0.00436 0.00853 0.00504 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01241 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01211 + 27 6D+2 -0.00080 0.00246 0.00124 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.03866 0.07471 0.05436 0.00000 0.14048 + 30 2S -0.00342 0.00883 0.00777 0.00000 0.05788 + 31 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 32 3PY 0.00503 -0.00882 -0.00622 0.00000 -0.00540 + 33 3PZ 0.00302 -0.00552 -0.00354 0.00000 -0.00686 + 34 4 H 1S -0.03866 0.07471 0.05436 0.00000 -0.14048 + 35 2S -0.00342 0.00883 0.00777 0.00000 -0.05788 + 36 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 37 3PY -0.00503 0.00882 0.00622 0.00000 -0.00540 + 38 3PZ 0.00302 -0.00552 -0.00354 0.00000 0.00686 + 39 5 H 1S 0.00750 -0.01785 -0.00752 0.00000 -0.00946 + 40 2S 0.00382 -0.00788 -0.00338 0.00000 -0.01933 + 41 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 42 3PY -0.00042 0.00090 0.00029 0.00000 -0.00145 + 43 3PZ -0.00050 0.00121 0.00066 0.00000 -0.00008 + 44 6 H 1S 0.00750 -0.01785 -0.00752 0.00000 0.00946 + 45 2S 0.00382 -0.00788 -0.00338 0.00000 0.01933 + 46 3PX 0.00000 0.00000 0.00000 0.00504 0.00000 + 47 3PY 0.00042 -0.00090 -0.00029 0.00000 -0.00145 + 48 3PZ -0.00050 0.00121 0.00066 0.00000 0.00008 + 6 7 8 9 10 + 6 4PZ 0.20395 + 7 5PX 0.00000 0.08526 + 8 5PY 0.00000 0.00000 0.02793 + 9 5PZ 0.07346 0.00000 0.00000 0.02703 + 10 6D 0 -0.01125 0.00000 0.00000 -0.00385 0.00080 + 11 6D+1 0.00000 -0.00947 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00502 0.00000 0.00000 + 13 6D+2 -0.00633 0.00000 0.00000 -0.00232 0.00033 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04090 0.00000 0.00000 0.01279 -0.00436 + 16 2S -0.08440 0.00000 0.00000 -0.02894 0.00853 + 17 3S -0.04342 0.00000 0.00000 -0.01479 0.00504 + 18 4PX 0.00000 0.11172 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00080 0.00000 0.00000 + 20 4PZ -0.15149 0.00000 0.00000 -0.04936 0.00805 + 21 5PX 0.00000 0.08526 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00089 0.00000 0.00000 + 23 5PZ -0.04936 0.00000 0.00000 -0.01595 0.00238 + 24 6D 0 -0.00805 0.00000 0.00000 -0.00238 0.00060 + 25 6D+1 0.00000 0.00947 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00492 0.00000 0.00000 + 27 6D+2 -0.00435 0.00000 0.00000 -0.00141 0.00021 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.08657 0.00000 0.05486 0.03609 -0.00286 + 30 2S 0.03068 0.00000 0.02287 0.01167 -0.00137 + 31 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 32 3PY -0.00704 0.00000 -0.00208 -0.00311 0.00017 + 33 3PZ 0.00090 0.00000 -0.00267 -0.00002 -0.00017 + 34 4 H 1S 0.08657 0.00000 -0.05486 0.03609 -0.00286 + 35 2S 0.03068 0.00000 -0.02287 0.01167 -0.00137 + 36 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 37 3PY 0.00704 0.00000 -0.00208 0.00311 -0.00017 + 38 3PZ 0.00090 0.00000 0.00267 -0.00002 -0.00017 + 39 5 H 1S 0.02257 0.00000 -0.00604 0.00669 0.00105 + 40 2S 0.01915 0.00000 -0.00850 0.00637 -0.00067 + 41 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 42 3PY -0.00032 0.00000 -0.00047 -0.00002 -0.00024 + 43 3PZ -0.00388 0.00000 -0.00015 -0.00135 0.00035 + 44 6 H 1S 0.02257 0.00000 0.00604 0.00669 0.00105 + 45 2S 0.01915 0.00000 0.00850 0.00637 -0.00067 + 46 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 + 47 3PY 0.00032 0.00000 -0.00047 0.00002 0.00024 + 48 3PZ -0.00388 0.00000 0.00015 -0.00135 0.00035 + 11 12 13 14 15 + 11 6D+1 0.00105 + 12 6D-1 0.00000 0.00171 + 13 6D+2 0.00000 0.00000 0.00020 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00080 0.00000 1.03145 + 16 2S 0.00000 0.00000 0.00246 0.00000 -0.05497 + 17 3S 0.00000 0.00000 0.00124 0.00000 -0.05491 + 18 4PX -0.01241 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01211 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00435 0.00000 -0.00367 + 21 5PX -0.00947 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00492 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00141 0.00000 0.00290 + 24 6D 0 0.00000 0.00000 0.00021 0.00000 -0.00150 + 25 6D+1 -0.00105 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00171 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00012 0.00000 -0.00040 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.01059 -0.00306 0.00000 0.00750 + 30 2S 0.00000 0.00543 -0.00100 0.00000 0.00382 + 31 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00028 0.00026 0.00000 -0.00042 + 33 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00050 + 34 4 H 1S 0.00000 -0.01059 -0.00306 0.00000 0.00750 + 35 2S 0.00000 -0.00543 -0.00100 0.00000 0.00382 + 36 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00028 -0.00026 0.00000 0.00042 + 38 3PZ 0.00000 0.00049 0.00000 0.00000 0.00050 + 39 5 H 1S 0.00000 -0.01042 -0.00064 0.00000 -0.03866 + 40 2S 0.00000 -0.00538 -0.00056 0.00000 -0.00342 + 41 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00027 0.00001 0.00000 0.00503 + 43 3PZ 0.00000 -0.00048 0.00011 0.00000 -0.00302 + 44 6 H 1S 0.00000 0.01042 -0.00064 0.00000 -0.03866 + 45 2S 0.00000 0.00538 -0.00056 0.00000 -0.00342 + 46 3PX -0.00043 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00027 -0.00001 0.00000 -0.00503 + 48 3PZ 0.00000 0.00048 0.00011 0.00000 -0.00302 + 16 17 18 19 20 + 16 2S 0.14413 + 17 3S 0.09335 0.06174 + 18 4PX 0.00000 0.00000 0.14640 + 19 4PY 0.00000 0.00000 0.00000 0.18467 + 20 4PZ 0.00850 -0.00730 0.00000 0.00000 0.20395 + 21 5PX 0.00000 0.00000 0.11172 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.07175 0.00000 + 23 5PZ -0.00595 -0.00850 0.00000 0.00000 0.07346 + 24 6D 0 0.00391 0.00194 0.00000 0.00000 0.01125 + 25 6D+1 0.00000 0.00000 0.01241 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01236 0.00000 + 27 6D+2 -0.00043 -0.00067 0.00000 0.00000 0.00633 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01785 -0.00752 0.00000 -0.00946 -0.02257 + 30 2S -0.00788 -0.00338 0.00000 -0.01933 -0.01915 + 31 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 32 3PY 0.00090 0.00029 0.00000 -0.00145 0.00032 + 33 3PZ -0.00121 -0.00066 0.00000 0.00008 -0.00388 + 34 4 H 1S -0.01785 -0.00752 0.00000 0.00946 -0.02257 + 35 2S -0.00788 -0.00338 0.00000 0.01933 -0.01915 + 36 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 37 3PY -0.00090 -0.00029 0.00000 -0.00145 -0.00032 + 38 3PZ -0.00121 -0.00066 0.00000 -0.00008 -0.00388 + 39 5 H 1S 0.07471 0.05436 0.00000 0.14048 -0.08657 + 40 2S 0.00883 0.00777 0.00000 0.05788 -0.03068 + 41 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 42 3PY -0.00882 -0.00622 0.00000 -0.00540 0.00704 + 43 3PZ 0.00552 0.00354 0.00000 0.00686 0.00090 + 44 6 H 1S 0.07471 0.05436 0.00000 -0.14048 -0.08657 + 45 2S 0.00883 0.00777 0.00000 -0.05788 -0.03068 + 46 3PX 0.00000 0.00000 0.00504 0.00000 0.00000 + 47 3PY 0.00882 0.00622 0.00000 -0.00540 -0.00704 + 48 3PZ 0.00552 0.00354 0.00000 -0.00686 0.00090 + 21 22 23 24 25 + 21 5PX 0.08526 + 22 5PY 0.00000 0.02793 + 23 5PZ 0.00000 0.00000 0.02703 + 24 6D 0 0.00000 0.00000 0.00385 0.00080 + 25 6D+1 0.00947 0.00000 0.00000 0.00000 0.00105 + 26 6D-1 0.00000 -0.00502 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00232 0.00033 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00604 -0.00669 0.00105 0.00000 + 30 2S 0.00000 -0.00850 -0.00637 -0.00067 0.00000 + 31 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 32 3PY 0.00000 -0.00047 0.00002 -0.00024 0.00000 + 33 3PZ 0.00000 0.00015 -0.00135 -0.00035 0.00000 + 34 4 H 1S 0.00000 0.00604 -0.00669 0.00105 0.00000 + 35 2S 0.00000 0.00850 -0.00637 -0.00067 0.00000 + 36 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 37 3PY 0.00000 -0.00047 -0.00002 0.00024 0.00000 + 38 3PZ 0.00000 -0.00015 -0.00135 -0.00035 0.00000 + 39 5 H 1S 0.00000 0.05486 -0.03609 -0.00286 0.00000 + 40 2S 0.00000 0.02287 -0.01167 -0.00137 0.00000 + 41 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 42 3PY 0.00000 -0.00208 0.00311 0.00017 0.00000 + 43 3PZ 0.00000 0.00267 -0.00002 0.00017 0.00000 + 44 6 H 1S 0.00000 -0.05486 -0.03609 -0.00286 0.00000 + 45 2S 0.00000 -0.02287 -0.01167 -0.00137 0.00000 + 46 3PX 0.00385 0.00000 0.00000 0.00000 0.00043 + 47 3PY 0.00000 -0.00208 -0.00311 -0.00017 0.00000 + 48 3PZ 0.00000 -0.00267 -0.00002 0.00017 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00171 + 27 6D+2 0.00000 0.00020 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01042 -0.00064 0.00000 0.18798 + 30 2S 0.00538 -0.00056 0.00000 0.06468 0.02628 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00027 0.00001 0.00000 -0.01197 -0.00325 + 33 3PZ -0.00048 -0.00011 0.00000 -0.00787 -0.00245 + 34 4 H 1S -0.01042 -0.00064 0.00000 -0.02891 -0.02755 + 35 2S -0.00538 -0.00056 0.00000 -0.02755 -0.01549 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.00027 -0.00001 0.00000 0.00397 0.00015 + 38 3PZ 0.00048 -0.00011 0.00000 0.00265 0.00196 + 39 5 H 1S -0.01059 -0.00306 0.00000 -0.01880 -0.01567 + 40 2S -0.00543 -0.00100 0.00000 -0.01567 -0.01039 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00028 0.00026 0.00000 -0.00037 -0.00003 + 43 3PZ -0.00049 0.00000 0.00000 -0.00173 -0.00128 + 44 6 H 1S 0.01059 -0.00306 0.00000 0.02174 0.02466 + 45 2S 0.00543 -0.00100 0.00000 0.02466 0.01611 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00028 -0.00026 0.00000 -0.00085 0.00042 + 48 3PZ 0.00049 0.00000 0.00000 -0.00033 0.00045 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00099 + 33 3PZ 0.00000 0.00051 0.00047 + 34 4 H 1S 0.00000 -0.00397 0.00265 0.18798 + 35 2S 0.00000 -0.00015 0.00196 0.06468 0.02628 + 36 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00066 -0.00012 0.01197 0.00325 + 38 3PZ 0.00000 0.00012 -0.00004 -0.00787 -0.00245 + 39 5 H 1S 0.00000 -0.00037 0.00173 0.02174 0.02466 + 40 2S 0.00000 -0.00003 0.00128 0.02466 0.01611 + 41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00004 -0.00002 0.00085 -0.00042 + 43 3PZ 0.00000 0.00002 -0.00002 -0.00033 0.00045 + 44 6 H 1S 0.00000 0.00085 0.00033 -0.01880 -0.01567 + 45 2S 0.00000 -0.00042 -0.00045 -0.01567 -0.01039 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00012 0.00011 0.00037 0.00003 + 48 3PZ 0.00000 0.00011 -0.00007 -0.00173 -0.00128 + 36 37 38 39 40 + 36 3PX 0.00017 + 37 3PY 0.00000 0.00099 + 38 3PZ 0.00000 -0.00051 0.00047 + 39 5 H 1S 0.00000 -0.00085 0.00033 0.18798 + 40 2S 0.00000 0.00042 -0.00045 0.06468 0.02628 + 41 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00012 -0.00011 -0.01197 -0.00325 + 43 3PZ 0.00000 -0.00011 -0.00007 0.00787 0.00245 + 44 6 H 1S 0.00000 0.00037 0.00173 -0.02891 -0.02755 + 45 2S 0.00000 0.00003 0.00128 -0.02755 -0.01549 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00004 0.00002 0.00397 0.00015 + 48 3PZ 0.00000 -0.00002 -0.00002 -0.00265 -0.00196 + 41 42 43 44 45 + 41 3PX 0.00017 + 42 3PY 0.00000 0.00099 + 43 3PZ 0.00000 -0.00051 0.00047 + 44 6 H 1S 0.00000 -0.00397 -0.00265 0.18798 + 45 2S 0.00000 -0.00015 -0.00196 0.06468 0.02628 + 46 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 -0.00066 0.00012 0.01197 0.00325 + 48 3PZ 0.00000 -0.00012 -0.00004 0.00787 0.00245 + 46 47 48 + 46 3PX 0.00017 + 47 3PY 0.00000 0.00099 + 48 3PZ 0.00000 0.00051 0.00047 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06289 + 2 2S -0.02267 0.28825 + 3 3S -0.01973 0.14944 0.12349 + 4 4PX 0.00000 0.00000 0.00000 0.29280 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36933 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11860 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07616 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00088 -0.00131 0.00000 0.00000 + 16 2S -0.00088 0.01491 0.01513 0.00000 0.00000 + 17 3S -0.00131 0.01513 0.01527 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.03636 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00249 + 20 4PZ -0.00388 0.04984 0.02168 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.05536 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00039 + 23 5PZ -0.00333 0.03275 0.01815 0.00000 0.00000 + 24 6D 0 -0.00102 0.00596 0.00143 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00719 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00702 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00411 0.05103 0.05012 0.00000 0.09449 + 30 2S -0.00062 0.00838 0.01146 0.00000 0.02054 + 31 3PX 0.00000 0.00000 0.00000 0.00226 0.00000 + 32 3PY -0.00086 0.00607 0.00258 0.00000 0.00253 + 33 3PZ -0.00032 0.00237 0.00092 0.00000 0.00392 + 34 4 H 1S -0.00411 0.05103 0.05012 0.00000 0.09449 + 35 2S -0.00062 0.00838 0.01146 0.00000 0.02054 + 36 3PX 0.00000 0.00000 0.00000 0.00226 0.00000 + 37 3PY -0.00086 0.00607 0.00258 0.00000 0.00253 + 38 3PZ -0.00032 0.00237 0.00092 0.00000 0.00392 + 39 5 H 1S 0.00001 -0.00070 -0.00169 0.00000 -0.00028 + 40 2S 0.00017 -0.00237 -0.00221 0.00000 -0.00209 + 41 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 42 3PY 0.00000 -0.00002 -0.00003 0.00000 0.00001 + 43 3PZ 0.00000 0.00005 0.00012 0.00000 0.00000 + 44 6 H 1S 0.00001 -0.00070 -0.00169 0.00000 -0.00028 + 45 2S 0.00017 -0.00237 -0.00221 0.00000 -0.00209 + 46 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 + 47 3PY 0.00000 -0.00002 -0.00003 0.00000 0.00001 + 48 3PZ 0.00000 0.00005 0.00012 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.40791 + 7 5PX 0.00000 0.17052 + 8 5PY 0.00000 0.00000 0.05585 + 9 5PZ 0.07798 0.00000 0.00000 0.05406 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00160 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00388 0.00000 0.00000 -0.00333 -0.00102 + 16 2S 0.04984 0.00000 0.00000 0.03275 0.00596 + 17 3S 0.02168 0.00000 0.00000 0.01815 0.00143 + 18 4PX 0.00000 0.05536 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00039 0.00000 0.00000 + 20 4PZ 0.10408 0.00000 0.00000 0.01276 0.00461 + 21 5PX 0.00000 0.10582 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00111 0.00000 0.00000 + 23 5PZ 0.01276 0.00000 0.00000 -0.00091 -0.00032 + 24 6D 0 0.00461 0.00000 0.00000 -0.00032 0.00008 + 25 6D+1 0.00000 0.00443 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00231 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.03631 0.00000 0.05250 0.02154 0.00019 + 30 2S 0.00679 0.00000 0.02061 0.00656 0.00002 + 31 3PX 0.00000 0.00225 0.00000 0.00000 0.00000 + 32 3PY 0.00403 0.00000 -0.00029 0.00086 -0.00006 + 33 3PZ 0.00008 0.00000 0.00074 -0.00001 -0.00010 + 34 4 H 1S 0.03631 0.00000 0.05250 0.02154 0.00019 + 35 2S 0.00679 0.00000 0.02061 0.00656 0.00002 + 36 3PX 0.00000 0.00225 0.00000 0.00000 0.00000 + 37 3PY 0.00403 0.00000 -0.00029 0.00086 -0.00006 + 38 3PZ 0.00008 0.00000 0.00074 -0.00001 -0.00010 + 39 5 H 1S -0.00140 0.00000 -0.00148 -0.00338 0.00010 + 40 2S -0.00428 0.00000 -0.00346 -0.00536 -0.00009 + 41 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 + 42 3PY -0.00001 0.00000 -0.00002 0.00000 0.00002 + 43 3PZ 0.00029 0.00000 -0.00003 0.00041 0.00004 + 44 6 H 1S -0.00140 0.00000 -0.00148 -0.00338 0.00010 + 45 2S -0.00428 0.00000 -0.00346 -0.00536 -0.00009 + 46 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 + 47 3PY -0.00001 0.00000 -0.00002 0.00000 0.00002 + 48 3PZ 0.00029 0.00000 -0.00003 0.00041 0.00004 + 11 12 13 14 15 + 11 6D+1 0.00210 + 12 6D-1 0.00000 0.00343 + 13 6D+2 0.00000 0.00000 0.00040 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06289 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02267 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01973 + 18 4PX 0.00719 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00702 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00443 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00231 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00092 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00150 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00667 0.00155 0.00000 0.00001 + 30 2S 0.00000 0.00066 0.00010 0.00000 0.00017 + 31 3PX -0.00020 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000 + 33 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00667 0.00155 0.00000 0.00001 + 35 2S 0.00000 0.00066 0.00010 0.00000 0.00017 + 36 3PX -0.00020 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000 + 38 3PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00000 0.00095 0.00001 0.00000 -0.00411 + 40 2S 0.00000 0.00067 0.00002 0.00000 -0.00062 + 41 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00001 0.00000 0.00000 -0.00086 + 43 3PZ 0.00000 0.00007 0.00000 0.00000 -0.00032 + 44 6 H 1S 0.00000 0.00095 0.00001 0.00000 -0.00411 + 45 2S 0.00000 0.00067 0.00002 0.00000 -0.00062 + 46 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00001 0.00000 0.00000 -0.00086 + 48 3PZ 0.00000 0.00007 0.00000 0.00000 -0.00032 + 16 17 18 19 20 + 16 2S 0.28825 + 17 3S 0.14944 0.12349 + 18 4PX 0.00000 0.00000 0.29280 + 19 4PY 0.00000 0.00000 0.00000 0.36933 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40791 + 21 5PX 0.00000 0.00000 0.11860 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.07616 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07798 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00070 -0.00169 0.00000 -0.00028 -0.00140 + 30 2S -0.00237 -0.00221 0.00000 -0.00209 -0.00428 + 31 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 32 3PY -0.00002 -0.00003 0.00000 0.00001 -0.00001 + 33 3PZ 0.00005 0.00012 0.00000 0.00000 0.00029 + 34 4 H 1S -0.00070 -0.00169 0.00000 -0.00028 -0.00140 + 35 2S -0.00237 -0.00221 0.00000 -0.00209 -0.00428 + 36 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 37 3PY -0.00002 -0.00003 0.00000 0.00001 -0.00001 + 38 3PZ 0.00005 0.00012 0.00000 0.00000 0.00029 + 39 5 H 1S 0.05103 0.05012 0.00000 0.09449 0.03631 + 40 2S 0.00838 0.01146 0.00000 0.02054 0.00679 + 41 3PX 0.00000 0.00000 0.00226 0.00000 0.00000 + 42 3PY 0.00607 0.00258 0.00000 0.00253 0.00403 + 43 3PZ 0.00237 0.00092 0.00000 0.00392 0.00008 + 44 6 H 1S 0.05103 0.05012 0.00000 0.09449 0.03631 + 45 2S 0.00838 0.01146 0.00000 0.02054 0.00679 + 46 3PX 0.00000 0.00000 0.00226 0.00000 0.00000 + 47 3PY 0.00607 0.00258 0.00000 0.00253 0.00403 + 48 3PZ 0.00237 0.00092 0.00000 0.00392 0.00008 + 21 22 23 24 25 + 21 5PX 0.17052 + 22 5PY 0.00000 0.05585 + 23 5PZ 0.00000 0.00000 0.05406 + 24 6D 0 0.00000 0.00000 0.00000 0.00160 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00210 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00148 -0.00338 0.00010 0.00000 + 30 2S 0.00000 -0.00346 -0.00536 -0.00009 0.00000 + 31 3PX 0.00052 0.00000 0.00000 0.00000 0.00002 + 32 3PY 0.00000 -0.00002 0.00000 0.00002 0.00000 + 33 3PZ 0.00000 -0.00003 0.00041 0.00004 0.00000 + 34 4 H 1S 0.00000 -0.00148 -0.00338 0.00010 0.00000 + 35 2S 0.00000 -0.00346 -0.00536 -0.00009 0.00000 + 36 3PX 0.00052 0.00000 0.00000 0.00000 0.00002 + 37 3PY 0.00000 -0.00002 0.00000 0.00002 0.00000 + 38 3PZ 0.00000 -0.00003 0.00041 0.00004 0.00000 + 39 5 H 1S 0.00000 0.05250 0.02154 0.00019 0.00000 + 40 2S 0.00000 0.02061 0.00656 0.00002 0.00000 + 41 3PX 0.00225 0.00000 0.00000 0.00000 -0.00020 + 42 3PY 0.00000 -0.00029 0.00086 -0.00006 0.00000 + 43 3PZ 0.00000 0.00074 -0.00001 -0.00010 0.00000 + 44 6 H 1S 0.00000 0.05250 0.02154 0.00019 0.00000 + 45 2S 0.00000 0.02061 0.00656 0.00002 0.00000 + 46 3PX 0.00225 0.00000 0.00000 0.00000 -0.00020 + 47 3PY 0.00000 -0.00029 0.00086 -0.00006 0.00000 + 48 3PZ 0.00000 0.00074 -0.00001 -0.00010 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00343 + 27 6D+2 0.00000 0.00040 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00095 0.00001 0.00000 0.37595 + 30 2S 0.00067 0.00002 0.00000 0.08859 0.05256 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00095 0.00001 0.00000 -0.00278 -0.01154 + 35 2S 0.00067 0.00002 0.00000 -0.01154 -0.01478 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00001 0.00000 0.00000 0.00050 0.00004 + 38 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00667 0.00155 0.00000 -0.00019 -0.00253 + 40 2S 0.00066 0.00010 0.00000 -0.00253 -0.00546 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00012 -0.00001 0.00000 0.00000 0.00000 + 43 3PZ -0.00010 0.00000 0.00000 -0.00002 -0.00017 + 44 6 H 1S 0.00667 0.00155 0.00000 0.00001 0.00123 + 45 2S 0.00066 0.00010 0.00000 0.00123 0.00404 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00012 -0.00001 0.00000 0.00000 0.00001 + 48 3PZ -0.00010 0.00000 0.00000 0.00000 0.00002 + 31 32 33 34 35 + 31 3PX 0.00035 + 32 3PY 0.00000 0.00198 + 33 3PZ 0.00000 0.00000 0.00094 + 34 4 H 1S 0.00000 0.00050 0.00000 0.37595 + 35 2S 0.00000 0.00004 0.00000 0.08859 0.05256 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00000 0.00000 -0.00002 0.00001 0.00123 + 40 2S 0.00000 0.00000 -0.00017 0.00123 0.00404 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 6 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00253 + 45 2S 0.00000 0.00001 0.00002 -0.00253 -0.00546 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00017 + 36 37 38 39 40 + 36 3PX 0.00035 + 37 3PY 0.00000 0.00198 + 38 3PZ 0.00000 0.00000 0.00094 + 39 5 H 1S 0.00000 0.00000 0.00000 0.37595 + 40 2S 0.00000 0.00001 0.00002 0.08859 0.05256 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 -0.00002 -0.00278 -0.01154 + 45 2S 0.00000 0.00000 -0.00017 -0.01154 -0.01478 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00050 0.00004 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 3PX 0.00035 + 42 3PY 0.00000 0.00198 + 43 3PZ 0.00000 0.00000 0.00094 + 44 6 H 1S 0.00000 0.00050 0.00000 0.37595 + 45 2S 0.00000 0.00004 0.00000 0.08859 0.05256 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00035 + 47 3PY 0.00000 0.00198 + 48 3PZ 0.00000 0.00000 0.00094 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99862 0.99931 0.99931 0.00000 + 2 2S 0.66237 0.33118 0.33118 0.00000 + 3 3S 0.44610 0.22305 0.22305 0.00000 + 4 4PX 0.51495 0.25747 0.25747 0.00000 + 5 4PY 0.69360 0.34680 0.34680 0.00000 + 6 4PZ 0.75860 0.37930 0.37930 0.00000 + 7 5PX 0.46028 0.23014 0.23014 0.00000 + 8 5PY 0.27075 0.13537 0.13537 0.00000 + 9 5PZ 0.23238 0.11619 0.11619 0.00000 + 10 6D 0 0.01257 0.00628 0.00628 0.00000 + 11 6D+1 0.01427 0.00714 0.00714 0.00000 + 12 6D-1 0.02937 0.01468 0.01468 0.00000 + 13 6D+2 0.00376 0.00188 0.00188 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99862 0.99931 0.99931 0.00000 + 16 2S 0.66237 0.33118 0.33118 0.00000 + 17 3S 0.44610 0.22305 0.22305 0.00000 + 18 4PX 0.51495 0.25747 0.25747 0.00000 + 19 4PY 0.69360 0.34680 0.34680 0.00000 + 20 4PZ 0.75860 0.37930 0.37930 0.00000 + 21 5PX 0.46028 0.23014 0.23014 0.00000 + 22 5PY 0.27075 0.13537 0.13537 0.00000 + 23 5PZ 0.23238 0.11619 0.11619 0.00000 + 24 6D 0 0.01257 0.00628 0.00628 0.00000 + 25 6D+1 0.01427 0.00714 0.00714 0.00000 + 26 6D-1 0.02937 0.01468 0.01468 0.00000 + 27 6D+2 0.00376 0.00188 0.00188 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.75166 0.37583 0.37583 0.00000 + 30 2S 0.16750 0.08375 0.08375 0.00000 + 31 3PX 0.00525 0.00263 0.00263 0.00000 + 32 3PY 0.01759 0.00880 0.00880 0.00000 + 33 3PZ 0.00919 0.00460 0.00460 0.00000 + 34 4 H 1S 0.75166 0.37583 0.37583 0.00000 + 35 2S 0.16750 0.08375 0.08375 0.00000 + 36 3PX 0.00525 0.00263 0.00263 0.00000 + 37 3PY 0.01759 0.00880 0.00880 0.00000 + 38 3PZ 0.00919 0.00460 0.00460 0.00000 + 39 5 H 1S 0.75166 0.37583 0.37583 0.00000 + 40 2S 0.16750 0.08375 0.08375 0.00000 + 41 3PX 0.00525 0.00263 0.00263 0.00000 + 42 3PY 0.01759 0.00880 0.00880 0.00000 + 43 3PZ 0.00919 0.00460 0.00460 0.00000 + 44 6 H 1S 0.75166 0.37583 0.37583 0.00000 + 45 2S 0.16750 0.08375 0.08375 0.00000 + 46 3PX 0.00525 0.00263 0.00263 0.00000 + 47 3PY 0.01759 0.00880 0.00880 0.00000 + 48 3PZ 0.00919 0.00460 0.00460 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.592206 0.733032 0.411559 0.411559 -0.025372 -0.025372 + 2 C 0.733032 4.592206 -0.025372 -0.025372 0.411559 0.411559 + 3 H 0.411559 -0.025372 0.608970 -0.039422 -0.011114 0.006574 + 4 H 0.411559 -0.025372 -0.039422 0.608970 0.006574 -0.011114 + 5 H -0.025372 0.411559 -0.011114 0.006574 0.608970 -0.039422 + 6 H -0.025372 0.411559 0.006574 -0.011114 -0.039422 0.608970 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.097612 0.000000 + 2 C -0.097612 0.000000 + 3 H 0.048806 0.000000 + 4 H 0.048806 0.000000 + 5 H 0.048806 0.000000 + 6 H 0.048806 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 82.6472 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.5604 YY= -12.3653 ZZ= -12.0943 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.2204 YY= 0.9747 ZZ= 1.2457 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.5627 YYYY= -26.3477 ZZZZ= -67.1567 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.9990 XXZZ= -14.9900 YYZZ= -13.1029 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.480036011623D+02 KE= 7.789489351860D+01 + Symmetry AG KE= 3.756460136580D+01 + Symmetry B1G KE= 1.035661243793D-33 + Symmetry B2G KE= 1.634697444635D-32 + Symmetry B3G KE= 2.052217002347D+00 + Symmetry AU KE= 1.612610303895D-33 + Symmetry B1U KE= 3.452528123661D+01 + Symmetry B2U KE= 1.819691441187D+00 + Symmetry B3U KE= 1.933102472658D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.235922 16.018779 + 2 (B1U)--O -11.234217 16.035970 + 3 (AG)--O -1.032744 1.511725 + 4 (B1U)--O -0.789236 1.226670 + 5 (B2U)--O -0.637338 0.909846 + 6 (AG)--O -0.585835 1.251796 + 7 (B3G)--O -0.500396 1.026109 + 8 (B3U)--O -0.375637 0.966551 + 9 (B2G)--V 0.169336 0.987479 + 10 (AG)--V 0.203833 0.594015 + 11 (B2U)--V 0.232369 0.575844 + 12 (B1U)--V 0.237567 0.696230 + 13 (B3G)--V 0.303699 0.566687 + 14 (B1U)--V 0.465552 0.855022 + 15 (AG)--V 0.579186 1.165667 + 16 (B2U)--V 0.608973 1.277433 + 17 (B3U)--V 0.687672 1.813216 + 18 (AG)--V 0.709318 1.526700 + 19 (B1U)--V 0.782684 1.989312 + 20 (B2G)--V 0.808297 2.254440 + 21 (B2U)--V 0.859571 1.883539 + 22 (B3G)--V 0.933523 2.374226 + 23 (B1U)--V 0.975797 2.396909 + 24 (AG)--V 1.008860 2.054609 + 25 (B1G)--V 1.131130 1.651483 + 26 (B1U)--V 1.237214 2.104201 + 27 (B3G)--V 1.239487 1.766887 + 28 (B3U)--V 1.264500 1.892228 + 29 (AU)--V 1.294554 1.769553 + 30 (AG)--V 1.596928 2.182524 + 31 (B3G)--V 1.742987 2.198902 + 32 (B2U)--V 1.756857 2.265066 + 33 (B2G)--V 1.815384 2.314265 + 34 (AG)--V 1.851258 2.430425 + 35 (B1U)--V 1.863592 2.657541 + 36 (B2U)--V 1.907773 2.454494 + 37 (B1G)--V 1.965299 2.355097 + 38 (B3U)--V 1.983251 2.489232 + 39 (B2G)--V 2.233490 2.771044 + 40 (B1U)--V 2.256732 3.646468 + 41 (AU)--V 2.364861 2.817934 + 42 (B3G)--V 2.439192 3.695772 + 43 (AG)--V 2.513200 3.156922 + 44 (B1U)--V 2.649501 3.695892 + 45 (AG)--V 2.698883 4.018704 + 46 (B2U)--V 2.818291 4.668519 + 47 (B1U)--V 3.115446 4.563027 + 48 (B3G)--V 3.402885 4.518952 + Total kinetic energy from orbitals= 7.789489351860D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:43:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H4\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1 + .08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1. + 08577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\ + \Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0400755\MP2=-78.3146462\MP + 3=-78.3399814\PUHF=-78.0400755\PMP2-0=-78.3146462\MP4SDQ=-78.3438551\C + CSD=-78.34485\CCSD(T)=-78.3545823\RMSD=2.642e-09\PG=D02H [C2"(C1.C1),S + G(H4)]\\@ + + + Make no judgements where you have no compassion. + -- Anne McCaffrey + Job cpu time: 0 days 0 hours 1 minutes 22.1 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:43:04 2019. diff --git a/Ref/Molecules/g09/VDZ/C2H4.xyz b/Ref/Molecules/g09/VDZ/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/Ref/Molecules/g09/C2H6.inp b/Ref/Molecules/g09/VDZ/C2H6.inp similarity index 83% rename from Ref/Molecules/g09/C2H6.inp rename to Ref/Molecules/g09/VDZ/C2H6.inp index 703f004..6022a6a 100644 --- a/Ref/Molecules/g09/C2H6.inp +++ b/Ref/Molecules/g09/VDZ/C2H6.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/C2H6.out b/Ref/Molecules/g09/VDZ/C2H6.out new file mode 100644 index 0000000..c93345a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/C2H6.out @@ -0,0 +1,2824 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H6.inp + Output=C2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39805.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39806. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:43:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 AA + H 1 AH 2 HAA + H 1 AH 2 HAA 3 120. 0 + H 1 AH 2 HAA 3 -120. 0 + H 2 AH 1 HAA 3 180. 0 + H 2 AH 1 HAA 6 120. 0 + H 2 AH 1 HAA 6 -120. 0 + Variables: + AA 1.53004 + AH 1.09485 + HAA 111.37414 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.530036 + 3 1 0 1.019544 0.000000 -0.399024 + 4 1 0 -0.509772 -0.882951 -0.399024 + 5 1 0 -0.509772 0.882951 -0.399024 + 6 1 0 -1.019544 0.000000 1.929061 + 7 1 0 0.509772 -0.882951 1.929061 + 8 1 0 0.509772 0.882951 1.929061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530036 0.000000 + 3 H 1.094847 2.181913 0.000000 + 4 H 1.094847 2.181913 1.765902 0.000000 + 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 + 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 + 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 + 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 + 6 7 8 + 6 H 0.000000 + 7 H 1.765902 0.000000 + 8 H 1.765902 1.765902 0.000000 + Stoichiometry C2H6 + Framework group D3D[C3(C.C),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.765018 + 2 6 0 0.000000 0.000000 -0.765018 + 3 1 0 0.000000 1.019544 1.164042 + 4 1 0 -0.882951 -0.509772 1.164042 + 5 1 0 0.882951 -0.509772 1.164042 + 6 1 0 0.000000 -1.019544 -1.164042 + 7 1 0 -0.882951 0.509772 -1.164042 + 8 1 0 0.882951 0.509772 -1.164042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 + Leave Link 202 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.926659236075 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.926659236075 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.926659236075 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.926659236075 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.926659236075 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.926659236075 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 25 S 3 bf 49 - 49 -1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 26 S 1 bf 50 - 50 -1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 27 P 1 bf 51 - 53 -1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 28 S 3 bf 54 - 54 1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 29 S 1 bf 55 - 55 1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 30 P 1 bf 56 - 58 1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of BG symmetry. + There are 10 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of BU symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 10 symmetry adapted basis functions of BG symmetry. + There are 10 symmetry adapted basis functions of AU symmetry. + There are 19 symmetry adapted basis functions of BU symmetry. + 58 basis functions, 108 primitive gaussians, 60 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 42.1422241030 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 58 RedAO= T EigKep= 8.08D-03 NBF= 19 10 10 19 + NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 10 19 + Leave Link 302 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -79.4977204862926 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) + (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) + (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) + (A1G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) + (EG) (EG) (EU) (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2361534. + IVT= 30690 IEndB= 30690 NGot= 33554432 MDV= 32776247 + LenX= 32776247 LenY= 32772206 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -79.0594383820183 + DIIS: error= 5.95D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.0594383820183 IErMin= 1 ErrMin= 5.95D-02 + ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-01 BMatP= 1.73D-01 + IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.604 Goal= None Shift= 0.000 + GapD= 0.604 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.58D-03 MaxDP=1.18D-01 OVMax= 1.38D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -79.2027749897053 Delta-E= -0.143336607687 Rises=F Damp=F + DIIS: error= 2.50D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2027749897053 IErMin= 2 ErrMin= 2.50D-02 + ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.73D-01 + IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 + Coeff-Com: 0.276D+00 0.724D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.207D+00 0.793D+00 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=2.47D-03 MaxDP=3.16D-02 DE=-1.43D-01 OVMax= 5.55D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -79.2338917900349 Delta-E= -0.031116800330 Rises=F Damp=F + DIIS: error= 4.00D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2338917900349 IErMin= 3 ErrMin= 4.00D-03 + ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 3.18D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 + Coeff-Com: -0.309D-01 0.774D-01 0.954D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.297D-01 0.743D-01 0.955D+00 + Gap= 0.670 Goal= None Shift= 0.000 + RMSDP=4.08D-04 MaxDP=6.09D-03 DE=-3.11D-02 OVMax= 9.26D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -79.2348805345772 Delta-E= -0.000988744542 Rises=F Damp=F + DIIS: error= 8.56D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2348805345772 IErMin= 4 ErrMin= 8.56D-04 + ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 8.29D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 + Coeff-Com: 0.101D-02-0.295D-01-0.156D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.999D-03-0.292D-01-0.154D+00 0.118D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=9.01D-05 MaxDP=8.62D-04 DE=-9.89D-04 OVMax= 2.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -79.2349053489636 Delta-E= -0.000024814386 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -79.2349053489636 IErMin= 5 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: 0.111D-02-0.944D-03-0.240D-01-0.139D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.111D-02-0.943D-03-0.240D-01-0.139D+00 0.116D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=2.06D-04 DE=-2.48D-05 OVMax= 5.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -79.2349063023713 Delta-E= -0.000000953408 Rises=F Damp=F + DIIS: error= 9.81D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -79.2349063023713 IErMin= 6 ErrMin= 9.81D-06 + ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 3.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01 + Coeff: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=2.88D-06 MaxDP=2.47D-05 DE=-9.53D-07 OVMax= 4.69D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -79.2349063081709 Delta-E= -0.000000005800 Rises=F Damp=F + DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -79.2349063081709 IErMin= 7 ErrMin= 4.17D-07 + ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 2.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00 + Coeff: 0.123D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=1.09D-06 DE=-5.80D-09 OVMax= 1.37D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -79.2349063081865 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 4.37D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -79.2349063081865 IErMin= 8 ErrMin= 4.37D-08 + ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-14 BMatP= 9.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01 + Coeff-Com: -0.146D+00 0.113D+01 + Coeff: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01 + Coeff: -0.146D+00 0.113D+01 + Gap= 0.671 Goal= None Shift= 0.000 + RMSDP=6.73D-09 MaxDP=5.68D-08 DE=-1.57D-11 OVMax= 1.19D-07 + + SCF Done: E(ROHF) = -79.2349063082 A.U. after 8 cycles + NFock= 8 Conv=0.67D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.907514686800D+01 PE=-2.679078262290D+02 EE= 6.745554894983D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 4.29D-05 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 4.29D-05 + Range of M.O.s used for correlation: 3 58 + NBasis= 58 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49 + Singles contribution to E2= -0.1372746500D-14 + Leave Link 801 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33306961 + LASXX= 139337 LTotXX= 139337 LenRXX= 289241 + LTotAB= 149904 MaxLAS= 290080 LenRXY= 0 + NonZer= 428578 LenScr= 1179648 LnRSAI= 290080 + LnScr1= 786432 LExtra= 0 Total= 2545401 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33306961 + LASXX= 139337 LTotXX= 139337 LenRXX= 254274 + LTotAB= 114937 MaxLAS= 290080 LenRXY= 0 + NonZer= 393611 LenScr= 1179648 LnRSAI= 290080 + LnScr1= 786432 LExtra= 0 Total= 2510434 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1110870572D-01 E2= -0.3131176341D-01 + alpha-beta T2 = 0.8054911804D-01 E2= -0.2397068559D+00 + beta-beta T2 = 0.1110870572D-01 E2= -0.3131176341D-01 + ANorm= 0.1050126911D+01 + E2 = -0.3023303828D+00 EUMP2 = -0.79537236690942D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79234906308D+02 E(PMP2)= -0.79537236691D+02 + Leave Link 804 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2290634. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.37711845D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9474455D-02 conv= 1.00D-05. + RLE energy= -0.2970456729 + E3= -0.32333115D-01 EROMP3= -0.79569569806D+02 + E4(SDQ)= -0.41717992D-02 ROMP4(SDQ)= -0.79573741605D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29695165 E(Corr)= -79.531857961 + NORM(A)= 0.10482896D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3696056D-01 conv= 1.00D-05. + RLE energy= -0.3018655625 + DE(Corr)= -0.32873768 E(CORR)= -79.563643984 Delta=-3.18D-02 + NORM(A)= 0.10498342D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8917143D-01 conv= 1.00D-05. + RLE energy= -0.3274565835 + DE(Corr)= -0.32990906 E(CORR)= -79.564815373 Delta=-1.17D-03 + NORM(A)= 0.10595971D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3315922D-01 conv= 1.00D-05. + RLE energy= -0.3422235292 + DE(Corr)= -0.33619823 E(CORR)= -79.571104537 Delta=-6.29D-03 + NORM(A)= 0.10665472D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9349645D-02 conv= 1.00D-05. + RLE energy= -0.3398119607 + DE(Corr)= -0.34010081 E(CORR)= -79.575007116 Delta=-3.90D-03 + NORM(A)= 0.10654270D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2260900D-03 conv= 1.00D-05. + RLE energy= -0.3394107393 + DE(Corr)= -0.33950677 E(CORR)= -79.574413076 Delta= 5.94D-04 + NORM(A)= 0.10652403D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2465652D-04 conv= 1.00D-05. + RLE energy= -0.3394109697 + DE(Corr)= -0.33941023 E(CORR)= -79.574316538 Delta= 9.65D-05 + NORM(A)= 0.10652404D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0304962D-04 conv= 1.00D-05. + RLE energy= -0.3394102555 + DE(Corr)= -0.33941065 E(CORR)= -79.574316958 Delta=-4.21D-07 + NORM(A)= 0.10652398D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5030293D-05 conv= 1.00D-05. + RLE energy= -0.3394102067 + DE(Corr)= -0.33941014 E(CORR)= -79.574316450 Delta= 5.08D-07 + NORM(A)= 0.10652399D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.9783887D-06 conv= 1.00D-05. + RLE energy= -0.3394102219 + DE(Corr)= -0.33941022 E(CORR)= -79.574316528 Delta=-7.79D-08 + NORM(A)= 0.10652399D+01 + CI/CC converged in 10 iterations to DelEn=-7.79D-08 Conv= 1.00D-07 ErrA1= 6.98D-06 Conv= 1.00D-05 + Largest amplitude= 3.47D-02 + Time for triples= 74.26 seconds. + T4(CCSD)= -0.84724202D-02 + T5(CCSD)= 0.16166190D-03 + CCSD(T)= -0.79582627286D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 79.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) + (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) + (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G) + (A1G) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) + (EG) (EG) (EU) (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353 + Alpha occ. eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 + Alpha virt. eigenvalues -- 0.18638 0.23499 0.25487 0.25487 0.28563 + Alpha virt. eigenvalues -- 0.28563 0.39750 0.59042 0.59042 0.60921 + Alpha virt. eigenvalues -- 0.69175 0.69175 0.84375 0.89122 0.89122 + Alpha virt. eigenvalues -- 0.89354 0.89354 0.91505 0.95425 1.12633 + Alpha virt. eigenvalues -- 1.12633 1.22668 1.46087 1.46087 1.55993 + Alpha virt. eigenvalues -- 1.69229 1.70095 1.87517 1.88064 1.88064 + Alpha virt. eigenvalues -- 1.92849 1.92849 1.94961 1.94961 1.95865 + Alpha virt. eigenvalues -- 2.08421 2.08421 2.32536 2.33069 2.44495 + Alpha virt. eigenvalues -- 2.44495 2.54487 2.54487 2.75140 2.76486 + Alpha virt. eigenvalues -- 2.87770 2.87770 2.94188 2.94188 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O + Eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353 + 1 1 C 1S 0.70517 0.70527 -0.14122 -0.12092 0.00000 + 2 2S 0.01313 0.01322 0.27564 0.24782 0.00000 + 3 3S -0.00515 -0.00822 0.18018 0.14653 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30146 + 6 4PZ 0.00008 0.00020 -0.06848 0.12146 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.13510 + 9 5PZ -0.00023 0.00132 -0.02614 0.05746 0.00000 + 10 6D 0 -0.00031 0.00002 0.01599 -0.01450 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00222 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01275 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.70517 -0.70527 -0.14122 0.12092 0.00000 + 16 2S 0.01313 -0.01322 0.27564 -0.24782 0.00000 + 17 3S -0.00515 0.00822 0.18018 -0.14653 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.30146 + 20 4PZ -0.00008 0.00020 0.06848 0.12146 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.13510 + 23 5PZ 0.00023 0.00132 0.02614 0.05746 0.00000 + 24 6D 0 -0.00031 -0.00002 0.01599 0.01450 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00222 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.01275 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00004 0.00016 0.11653 0.16091 0.24015 + 30 2S 0.00096 0.00078 0.01153 0.02879 0.08137 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00029 0.00031 -0.01597 -0.01871 -0.01391 + 33 3PZ 0.00005 0.00011 -0.00669 -0.00488 -0.00797 + 34 4 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007 + 35 2S 0.00096 0.00078 0.01153 0.02879 -0.04069 + 36 3PX -0.00025 -0.00027 0.01383 0.01621 -0.00983 + 37 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313 + 38 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399 + 39 5 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007 + 40 2S 0.00096 0.00078 0.01153 0.02879 -0.04069 + 41 3PX 0.00025 0.00027 -0.01383 -0.01621 0.00983 + 42 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313 + 43 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399 + 44 6 H 1S -0.00004 -0.00016 0.11653 -0.16091 -0.24015 + 45 2S 0.00096 -0.00078 0.01153 -0.02879 -0.08137 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY -0.00029 0.00031 0.01597 -0.01871 -0.01391 + 48 3PZ -0.00005 0.00011 0.00669 -0.00488 -0.00797 + 49 7 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007 + 50 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069 + 51 3PX -0.00025 0.00027 0.01383 -0.01621 0.00983 + 52 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313 + 53 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399 + 54 8 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007 + 55 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069 + 56 3PX 0.00025 -0.00027 -0.01383 0.01621 -0.00983 + 57 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313 + 58 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399 + 6 7 8 9 10 + (EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V + Eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 0.18638 + 1 1 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009 + 2 2S 0.00000 -0.04157 0.00000 0.00000 0.04255 + 3 3S 0.00000 -0.05345 0.00000 0.00000 1.49467 + 4 4PX 0.30146 0.00000 0.00000 0.29918 0.00000 + 5 4PY 0.00000 0.00000 0.29918 0.00000 0.00000 + 6 4PZ 0.00000 0.40323 0.00000 0.00000 0.10392 + 7 5PX 0.13510 0.00000 0.00000 0.14570 0.00000 + 8 5PY 0.00000 0.00000 0.14570 0.00000 0.00000 + 9 5PZ 0.00000 0.19208 0.00000 0.00000 0.41330 + 10 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262 + 11 6D+1 -0.00222 0.00000 0.00000 0.02672 0.00000 + 12 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000 + 14 6D-2 -0.01275 0.00000 0.00000 -0.01906 0.00000 + 15 2 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009 + 16 2S 0.00000 -0.04157 0.00000 0.00000 0.04255 + 17 3S 0.00000 -0.05345 0.00000 0.00000 1.49467 + 18 4PX 0.30146 0.00000 0.00000 -0.29918 0.00000 + 19 4PY 0.00000 0.00000 -0.29918 0.00000 0.00000 + 20 4PZ 0.00000 -0.40323 0.00000 0.00000 -0.10392 + 21 5PX 0.13510 0.00000 0.00000 -0.14570 0.00000 + 22 5PY 0.00000 0.00000 -0.14570 0.00000 0.00000 + 23 5PZ 0.00000 -0.19208 0.00000 0.00000 -0.41330 + 24 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262 + 25 6D+1 0.00222 0.00000 0.00000 0.02672 0.00000 + 26 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000 + 28 6D-2 0.01275 0.00000 0.00000 -0.01906 0.00000 + 29 3 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648 + 30 2S 0.00000 0.05457 0.14693 0.00000 -0.67799 + 31 3PX 0.00880 0.00000 0.00000 0.00983 0.00000 + 32 3PY 0.00000 -0.00997 -0.01154 0.00000 0.00914 + 33 3PZ 0.00000 0.00671 -0.00986 0.00000 0.00455 + 34 4 H 1S -0.20797 0.11222 -0.14107 -0.24434 -0.00648 + 35 2S -0.07047 0.05457 -0.07346 -0.12724 -0.67799 + 36 3PX -0.00823 0.00863 -0.00925 -0.00619 -0.00792 + 37 3PY -0.00983 0.00498 0.00449 -0.00925 -0.00457 + 38 3PZ 0.00690 0.00671 0.00493 0.00854 0.00455 + 39 5 H 1S 0.20797 0.11222 -0.14107 0.24434 -0.00648 + 40 2S 0.07047 0.05457 -0.07346 0.12724 -0.67799 + 41 3PX -0.00823 -0.00863 0.00925 -0.00619 0.00792 + 42 3PY 0.00983 0.00498 0.00449 0.00925 -0.00457 + 43 3PZ -0.00690 0.00671 0.00493 -0.00854 0.00455 + 44 6 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648 + 45 2S 0.00000 0.05457 0.14693 0.00000 -0.67799 + 46 3PX 0.00880 0.00000 0.00000 -0.00983 0.00000 + 47 3PY 0.00000 0.00997 0.01154 0.00000 -0.00914 + 48 3PZ 0.00000 -0.00671 0.00986 0.00000 -0.00455 + 49 7 H 1S -0.20797 0.11222 -0.14107 0.24434 -0.00648 + 50 2S -0.07047 0.05457 -0.07346 0.12724 -0.67799 + 51 3PX -0.00823 0.00863 -0.00925 0.00619 -0.00792 + 52 3PY 0.00983 -0.00498 -0.00449 -0.00925 0.00457 + 53 3PZ -0.00690 -0.00671 -0.00493 0.00854 -0.00455 + 54 8 H 1S 0.20797 0.11222 -0.14107 -0.24434 -0.00648 + 55 2S 0.07047 0.05457 -0.07346 -0.12724 -0.67799 + 56 3PX -0.00823 -0.00863 0.00925 0.00619 0.00792 + 57 3PY -0.00983 -0.00498 -0.00449 0.00925 0.00457 + 58 3PZ 0.00690 -0.00671 -0.00493 -0.00854 -0.00455 + 11 12 13 14 15 + (A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V + Eigenvalues -- 0.23499 0.25487 0.25487 0.28563 0.28563 + 1 1 C 1S -0.09802 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.05219 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.91630 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.22169 0.00000 0.00000 0.19926 + 5 4PY 0.00000 0.00000 -0.22169 -0.19926 0.00000 + 6 4PZ 0.03238 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.84189 0.00000 0.00000 1.29321 + 8 5PY 0.00000 0.00000 -0.84189 -1.29321 0.00000 + 9 5PZ 0.04339 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.01035 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00194 0.00000 0.00000 0.01807 + 12 6D-1 0.00000 0.00000 -0.00194 -0.01807 0.00000 + 13 6D+2 0.00000 0.00000 0.01666 0.01033 0.00000 + 14 6D-2 0.00000 -0.01666 0.00000 0.00000 -0.01033 + 15 2 C 1S 0.09802 0.00000 0.00000 0.00000 0.00000 + 16 2S -0.05219 0.00000 0.00000 0.00000 0.00000 + 17 3S -1.91630 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.22169 0.00000 0.00000 -0.19926 + 19 4PY 0.00000 0.00000 -0.22169 0.19926 0.00000 + 20 4PZ 0.03238 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.84189 0.00000 0.00000 -1.29321 + 22 5PY 0.00000 0.00000 -0.84189 1.29321 0.00000 + 23 5PZ 0.04339 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.01035 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 -0.00194 0.00000 0.00000 0.01807 + 26 6D-1 0.00000 0.00000 0.00194 -0.01807 0.00000 + 27 6D+2 0.00000 0.00000 -0.01666 0.01033 0.00000 + 28 6D-2 0.00000 0.01666 0.00000 0.00000 -0.01033 + 29 3 H 1S -0.00339 0.00000 0.03024 0.03414 0.00000 + 30 2S -0.79539 0.00000 1.44606 1.59870 0.00000 + 31 3PX 0.00000 -0.00400 0.00000 0.00000 0.00017 + 32 3PY 0.01334 0.00000 -0.02074 -0.01728 0.00000 + 33 3PZ 0.00070 0.00000 -0.00628 -0.01669 0.00000 + 34 4 H 1S -0.00339 0.02619 -0.01512 -0.01707 0.02957 + 35 2S -0.79539 1.25233 -0.72303 -0.79935 1.38452 + 36 3PX -0.01155 0.01456 -0.01071 -0.00741 0.01300 + 37 3PY -0.00667 0.01071 -0.00218 -0.00445 0.00741 + 38 3PZ 0.00070 -0.00544 0.00314 0.00834 -0.01445 + 39 5 H 1S -0.00339 -0.02619 -0.01512 -0.01707 -0.02957 + 40 2S -0.79539 -1.25233 -0.72303 -0.79935 -1.38452 + 41 3PX 0.01155 0.01456 0.01071 0.00741 0.01300 + 42 3PY -0.00667 -0.01071 -0.00218 -0.00445 -0.00741 + 43 3PZ 0.00070 0.00544 0.00314 0.00834 0.01445 + 44 6 H 1S 0.00339 0.00000 -0.03024 0.03414 0.00000 + 45 2S 0.79539 0.00000 -1.44606 1.59870 0.00000 + 46 3PX 0.00000 -0.00400 0.00000 0.00000 -0.00017 + 47 3PY 0.01334 0.00000 -0.02074 0.01728 0.00000 + 48 3PZ 0.00070 0.00000 -0.00628 0.01669 0.00000 + 49 7 H 1S 0.00339 0.02619 0.01512 -0.01707 -0.02957 + 50 2S 0.79539 1.25233 0.72303 -0.79935 -1.38452 + 51 3PX 0.01155 0.01456 0.01071 -0.00741 -0.01300 + 52 3PY -0.00667 -0.01071 -0.00218 0.00445 0.00741 + 53 3PZ 0.00070 0.00544 0.00314 -0.00834 -0.01445 + 54 8 H 1S 0.00339 -0.02619 0.01512 -0.01707 0.02957 + 55 2S 0.79539 -1.25233 0.72303 -0.79935 1.38452 + 56 3PX -0.01155 0.01456 -0.01071 0.00741 -0.01300 + 57 3PY -0.00667 0.01071 -0.00218 0.00445 -0.00741 + 58 3PZ 0.00070 -0.00544 0.00314 -0.00834 0.01445 + 16 17 18 19 20 + (A2U)--V (EU)--V (EU)--V (A1G)--V (EG)--V + Eigenvalues -- 0.39750 0.59042 0.59042 0.60921 0.69175 + 1 1 C 1S 0.05110 0.00000 0.00000 -0.00537 0.00000 + 2 2S -0.00450 0.00000 0.00000 0.13793 0.00000 + 3 3S -1.47587 0.00000 0.00000 0.38920 0.00000 + 4 4PX 0.00000 -0.10492 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.10492 0.00000 -0.31204 + 6 4PZ 0.26017 0.00000 0.00000 -0.46661 0.00000 + 7 5PX 0.00000 0.47907 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.47907 0.00000 1.47189 + 9 5PZ 2.23532 0.00000 0.00000 0.88966 0.00000 + 10 6D 0 -0.00480 0.00000 0.00000 0.10329 0.00000 + 11 6D+1 0.00000 -0.09374 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.09374 0.00000 -0.01480 + 13 6D+2 0.00000 0.00000 -0.09571 0.00000 0.11193 + 14 6D-2 0.00000 0.09571 0.00000 0.00000 0.00000 + 15 2 C 1S -0.05110 0.00000 0.00000 -0.00537 0.00000 + 16 2S 0.00450 0.00000 0.00000 0.13793 0.00000 + 17 3S 1.47587 0.00000 0.00000 0.38920 0.00000 + 18 4PX 0.00000 -0.10492 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10492 0.00000 0.31204 + 20 4PZ 0.26017 0.00000 0.00000 0.46661 0.00000 + 21 5PX 0.00000 0.47907 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.47907 0.00000 -1.47189 + 23 5PZ 2.23532 0.00000 0.00000 -0.88966 0.00000 + 24 6D 0 0.00480 0.00000 0.00000 0.10329 0.00000 + 25 6D+1 0.00000 0.09374 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.09374 0.00000 -0.01480 + 27 6D+2 0.00000 0.00000 0.09571 0.00000 0.11193 + 28 6D-2 0.00000 -0.09571 0.00000 0.00000 0.00000 + 29 3 H 1S -0.06928 0.00000 0.58353 -0.21206 -0.50986 + 30 2S -0.47430 0.00000 -0.20611 0.00936 -0.11111 + 31 3PX 0.00000 0.03175 0.00000 0.00000 0.00000 + 32 3PY -0.00071 0.00000 0.03238 -0.00045 -0.00712 + 33 3PZ 0.00346 0.00000 0.05379 0.00775 0.06710 + 34 4 H 1S -0.06928 0.50536 -0.29177 -0.21206 0.25493 + 35 2S -0.47430 -0.17850 0.10306 0.00936 0.05556 + 36 3PX 0.00062 -0.01635 0.02777 0.00039 -0.02371 + 37 3PY 0.00036 -0.02777 -0.01572 0.00022 0.03394 + 38 3PZ 0.00346 0.04658 -0.02689 0.00775 -0.03355 + 39 5 H 1S -0.06928 -0.50536 -0.29177 -0.21206 0.25493 + 40 2S -0.47430 0.17850 0.10306 0.00936 0.05556 + 41 3PX -0.00062 -0.01635 -0.02777 -0.00039 0.02371 + 42 3PY 0.00036 0.02777 -0.01572 0.00022 0.03394 + 43 3PZ 0.00346 -0.04658 -0.02689 0.00775 -0.03355 + 44 6 H 1S 0.06928 0.00000 -0.58353 -0.21206 -0.50986 + 45 2S 0.47430 0.00000 0.20611 0.00936 -0.11111 + 46 3PX 0.00000 0.03175 0.00000 0.00000 0.00000 + 47 3PY -0.00071 0.00000 0.03238 0.00045 0.00712 + 48 3PZ 0.00346 0.00000 0.05379 -0.00775 -0.06710 + 49 7 H 1S 0.06928 0.50536 0.29177 -0.21206 0.25493 + 50 2S 0.47430 -0.17850 -0.10306 0.00936 0.05556 + 51 3PX -0.00062 -0.01635 -0.02777 0.00039 -0.02371 + 52 3PY 0.00036 0.02777 -0.01572 -0.00022 -0.03394 + 53 3PZ 0.00346 -0.04658 -0.02689 -0.00775 0.03355 + 54 8 H 1S 0.06928 -0.50536 0.29177 -0.21206 0.25493 + 55 2S 0.47430 0.17850 -0.10306 0.00936 0.05556 + 56 3PX 0.00062 -0.01635 0.02777 -0.00039 0.02371 + 57 3PY 0.00036 -0.02777 -0.01572 -0.00022 -0.03394 + 58 3PZ 0.00346 0.04658 -0.02689 -0.00775 0.03355 + 21 22 23 24 25 + (EG)--V (A2U)--V (EU)--V (EU)--V (EG)--V + Eigenvalues -- 0.69175 0.84375 0.89122 0.89122 0.89354 + 1 1 C 1S 0.00000 -0.03979 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.41426 0.00000 0.00000 0.00000 + 3 3S 0.00000 -1.44795 0.00000 0.00000 0.00000 + 4 4PX -0.31204 0.00000 -0.62651 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.62651 -0.57203 + 6 4PZ 0.00000 -0.66691 0.00000 0.00000 0.00000 + 7 5PX 1.47189 0.00000 1.33066 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 1.33066 1.17787 + 9 5PZ 0.00000 2.02440 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 -0.23092 0.00000 0.00000 0.00000 + 11 6D+1 -0.01480 0.00000 0.20914 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.20914 0.08384 + 13 6D+2 0.00000 0.00000 0.00000 -0.15016 -0.22381 + 14 6D-2 0.11193 0.00000 -0.15016 0.00000 0.00000 + 15 2 C 1S 0.00000 0.03979 0.00000 0.00000 0.00000 + 16 2S 0.00000 -0.41426 0.00000 0.00000 0.00000 + 17 3S 0.00000 1.44795 0.00000 0.00000 0.00000 + 18 4PX 0.31204 0.00000 -0.62651 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.62651 0.57203 + 20 4PZ 0.00000 -0.66691 0.00000 0.00000 0.00000 + 21 5PX -1.47189 0.00000 1.33066 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 1.33066 -1.17787 + 23 5PZ 0.00000 2.02440 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.23092 0.00000 0.00000 0.00000 + 25 6D+1 -0.01480 0.00000 -0.20914 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.20914 0.08384 + 27 6D+2 0.00000 0.00000 0.00000 0.15016 -0.22381 + 28 6D-2 0.11193 0.00000 0.15016 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.16891 0.00000 0.08237 0.31893 + 30 2S 0.00000 -0.27394 0.00000 -1.28129 -1.14454 + 31 3PX 0.04763 0.00000 -0.02705 0.00000 0.00000 + 32 3PY 0.00000 0.01057 0.00000 0.19052 0.16647 + 33 3PZ 0.00000 -0.05739 0.00000 0.06089 0.10404 + 34 4 H 1S 0.44155 -0.16891 -0.07134 -0.04119 -0.15946 + 35 2S 0.09623 -0.27394 1.10963 0.64065 0.57227 + 36 3PX 0.00657 -0.00916 0.13613 0.09421 0.10427 + 37 3PY -0.02371 -0.00529 0.09421 0.02734 -0.01414 + 38 3PZ -0.05811 -0.05739 -0.05273 -0.03044 -0.05202 + 39 5 H 1S -0.44155 -0.16891 0.07134 -0.04119 -0.15946 + 40 2S -0.09623 -0.27394 -1.10963 0.64065 0.57227 + 41 3PX 0.00657 0.00916 0.13613 -0.09421 -0.10427 + 42 3PY 0.02371 -0.00529 -0.09421 0.02734 -0.01414 + 43 3PZ 0.05811 -0.05739 0.05273 -0.03044 -0.05202 + 44 6 H 1S 0.00000 0.16891 0.00000 -0.08237 0.31893 + 45 2S 0.00000 0.27394 0.00000 1.28129 -1.14454 + 46 3PX -0.04763 0.00000 -0.02705 0.00000 0.00000 + 47 3PY 0.00000 0.01057 0.00000 0.19052 -0.16647 + 48 3PZ 0.00000 -0.05739 0.00000 0.06089 -0.10404 + 49 7 H 1S -0.44155 0.16891 -0.07134 0.04119 -0.15946 + 50 2S -0.09623 0.27394 1.10963 -0.64065 0.57227 + 51 3PX -0.00657 0.00916 0.13613 -0.09421 0.10427 + 52 3PY -0.02371 -0.00529 -0.09421 0.02734 0.01414 + 53 3PZ -0.05811 -0.05739 0.05273 -0.03044 0.05202 + 54 8 H 1S 0.44155 0.16891 0.07134 0.04119 -0.15946 + 55 2S 0.09623 0.27394 -1.10963 -0.64065 0.57227 + 56 3PX -0.00657 -0.00916 0.13613 0.09421 -0.10427 + 57 3PY 0.02371 -0.00529 0.09421 0.02734 0.01414 + 58 3PZ 0.05811 -0.05739 -0.05273 -0.03044 0.05202 + 26 27 28 29 30 + (EG)--V (A1G)--V (A2U)--V (EU)--V (EU)--V + Eigenvalues -- 0.89354 0.91505 0.95425 1.12633 1.12633 + 1 1 C 1S 0.00000 0.04542 0.05657 0.00000 0.00000 + 2 2S 0.00000 -0.48394 -0.64182 0.00000 0.00000 + 3 3S 0.00000 1.01699 0.72587 0.00000 0.00000 + 4 4PX -0.57203 0.00000 0.00000 0.05949 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.05949 + 6 4PZ 0.00000 -0.37086 -0.25081 0.00000 0.00000 + 7 5PX 1.17787 0.00000 0.00000 0.04183 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04183 + 9 5PZ 0.00000 0.39794 1.09384 0.00000 0.00000 + 10 6D 0 0.00000 -0.11013 -0.13125 0.00000 0.00000 + 11 6D+1 0.08384 0.00000 0.00000 0.34366 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.34366 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.19606 + 14 6D-2 -0.22381 0.00000 0.00000 0.19606 0.00000 + 15 2 C 1S 0.00000 0.04542 -0.05657 0.00000 0.00000 + 16 2S 0.00000 -0.48394 0.64182 0.00000 0.00000 + 17 3S 0.00000 1.01699 -0.72587 0.00000 0.00000 + 18 4PX 0.57203 0.00000 0.00000 0.05949 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.05949 + 20 4PZ 0.00000 0.37086 -0.25081 0.00000 0.00000 + 21 5PX -1.17787 0.00000 0.00000 0.04183 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.04183 + 23 5PZ 0.00000 -0.39794 1.09384 0.00000 0.00000 + 24 6D 0 0.00000 -0.11013 0.13125 0.00000 0.00000 + 25 6D+1 0.08384 0.00000 0.00000 -0.34366 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.34366 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.19606 + 28 6D-2 -0.22381 0.00000 0.00000 -0.19606 0.00000 + 29 3 H 1S 0.00000 0.36035 0.35041 0.00000 -0.09062 + 30 2S 0.00000 -0.43237 -0.73078 0.00000 -0.01291 + 31 3PX -0.07434 0.00000 0.00000 0.22380 0.00000 + 32 3PY 0.00000 0.14934 0.15709 0.00000 -0.07896 + 33 3PZ 0.00000 0.02292 0.02403 0.00000 0.16490 + 34 4 H 1S -0.27620 0.36035 0.35041 0.07848 0.04531 + 35 2S 0.99120 -0.43237 -0.73078 0.01118 0.00646 + 36 3PX 0.10627 -0.12933 -0.13605 -0.00327 -0.13110 + 37 3PY 0.10427 -0.07467 -0.07855 -0.13110 0.14811 + 38 3PZ -0.09011 0.02292 0.02403 -0.14281 -0.08245 + 39 5 H 1S 0.27620 0.36035 0.35041 -0.07848 0.04531 + 40 2S -0.99120 -0.43237 -0.73078 -0.01118 0.00646 + 41 3PX 0.10627 0.12933 0.13605 -0.00327 0.13110 + 42 3PY -0.10427 -0.07467 -0.07855 0.13110 0.14811 + 43 3PZ 0.09011 0.02292 0.02403 0.14281 -0.08245 + 44 6 H 1S 0.00000 0.36035 -0.35041 0.00000 0.09062 + 45 2S 0.00000 -0.43237 0.73078 0.00000 0.01291 + 46 3PX 0.07434 0.00000 0.00000 0.22380 0.00000 + 47 3PY 0.00000 -0.14934 0.15709 0.00000 -0.07896 + 48 3PZ 0.00000 -0.02292 0.02403 0.00000 0.16490 + 49 7 H 1S 0.27620 0.36035 -0.35041 0.07848 -0.04531 + 50 2S -0.99120 -0.43237 0.73078 0.01118 -0.00646 + 51 3PX -0.10627 -0.12933 0.13605 -0.00327 0.13110 + 52 3PY 0.10427 0.07467 -0.07855 0.13110 0.14811 + 53 3PZ -0.09011 -0.02292 0.02403 0.14281 -0.08245 + 54 8 H 1S -0.27620 0.36035 -0.35041 -0.07848 -0.04531 + 55 2S 0.99120 -0.43237 0.73078 -0.01118 -0.00646 + 56 3PX -0.10627 0.12933 -0.13605 -0.00327 -0.13110 + 57 3PY -0.10427 0.07467 -0.07855 -0.13110 0.14811 + 58 3PZ 0.09011 -0.02292 0.02403 -0.14281 -0.08245 + 31 32 33 34 35 + (A1G)--V (EG)--V (EG)--V (A2U)--V (A1U)--V + Eigenvalues -- 1.22668 1.46087 1.46087 1.55993 1.69229 + 1 1 C 1S -0.06450 0.00000 0.00000 -0.14167 0.00000 + 2 2S -1.29987 0.00000 0.00000 -1.49616 0.00000 + 3 3S 2.85061 0.00000 0.00000 6.23511 0.00000 + 4 4PX 0.00000 0.00000 -0.07316 0.00000 0.00000 + 5 4PY 0.00000 -0.07316 0.00000 0.00000 0.00000 + 6 4PZ 0.12355 0.00000 0.00000 -0.09835 0.00000 + 7 5PX 0.00000 0.00000 0.87811 0.00000 0.00000 + 8 5PY 0.00000 0.87811 0.00000 0.00000 0.00000 + 9 5PZ 0.48471 0.00000 0.00000 -1.75987 0.00000 + 10 6D 0 -0.11334 0.00000 0.00000 0.13056 0.00000 + 11 6D+1 0.00000 0.00000 -0.27337 0.00000 0.00000 + 12 6D-1 0.00000 -0.27337 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 -0.24255 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 -0.24255 0.00000 0.00000 + 15 2 C 1S -0.06450 0.00000 0.00000 0.14167 0.00000 + 16 2S -1.29987 0.00000 0.00000 1.49616 0.00000 + 17 3S 2.85061 0.00000 0.00000 -6.23511 0.00000 + 18 4PX 0.00000 0.00000 0.07316 0.00000 0.00000 + 19 4PY 0.00000 0.07316 0.00000 0.00000 0.00000 + 20 4PZ -0.12355 0.00000 0.00000 -0.09835 0.00000 + 21 5PX 0.00000 0.00000 -0.87811 0.00000 0.00000 + 22 5PY 0.00000 -0.87811 0.00000 0.00000 0.00000 + 23 5PZ -0.48471 0.00000 0.00000 -1.75987 0.00000 + 24 6D 0 -0.11334 0.00000 0.00000 -0.13056 0.00000 + 25 6D+1 0.00000 0.00000 -0.27337 0.00000 0.00000 + 26 6D-1 0.00000 -0.27337 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 -0.24255 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 -0.24255 0.00000 0.00000 + 29 3 H 1S -0.43692 -0.26373 0.00000 -0.62533 0.00000 + 30 2S -0.51452 -0.28435 0.00000 -0.29192 0.00000 + 31 3PX 0.00000 0.00000 -0.03179 0.00000 0.42736 + 32 3PY 0.03293 0.15537 0.00000 0.01445 0.00000 + 33 3PZ -0.01345 -0.37735 0.00000 0.06020 0.00000 + 34 4 H 1S -0.43692 0.13187 0.22840 -0.62533 0.00000 + 35 2S -0.51452 0.14217 0.24625 -0.29192 0.00000 + 36 3PX -0.02852 0.08104 0.10858 -0.01251 -0.21368 + 37 3PY -0.01647 0.01500 0.08104 -0.00723 0.37010 + 38 3PZ -0.01345 0.18867 0.32679 0.06020 0.00000 + 39 5 H 1S -0.43692 0.13187 -0.22840 -0.62533 0.00000 + 40 2S -0.51452 0.14217 -0.24625 -0.29192 0.00000 + 41 3PX 0.02852 -0.08104 0.10858 0.01251 -0.21368 + 42 3PY -0.01647 0.01500 -0.08104 -0.00723 -0.37010 + 43 3PZ -0.01345 0.18867 -0.32679 0.06020 0.00000 + 44 6 H 1S -0.43692 -0.26373 0.00000 0.62533 0.00000 + 45 2S -0.51452 -0.28435 0.00000 0.29192 0.00000 + 46 3PX 0.00000 0.00000 0.03179 0.00000 0.42736 + 47 3PY -0.03293 -0.15537 0.00000 0.01445 0.00000 + 48 3PZ 0.01345 0.37735 0.00000 0.06020 0.00000 + 49 7 H 1S -0.43692 0.13187 -0.22840 0.62533 0.00000 + 50 2S -0.51452 0.14217 -0.24625 0.29192 0.00000 + 51 3PX -0.02852 0.08104 -0.10858 0.01251 -0.21368 + 52 3PY 0.01647 -0.01500 0.08104 -0.00723 -0.37010 + 53 3PZ 0.01345 -0.18867 0.32679 0.06020 0.00000 + 54 8 H 1S -0.43692 0.13187 0.22840 0.62533 0.00000 + 55 2S -0.51452 0.14217 0.24625 0.29192 0.00000 + 56 3PX 0.02852 -0.08104 -0.10858 -0.01251 -0.21368 + 57 3PY 0.01647 -0.01500 -0.08104 -0.00723 0.37010 + 58 3PZ 0.01345 -0.18867 -0.32679 0.06020 0.00000 + 36 37 38 39 40 + (A2G)--V (A1G)--V (EG)--V (EG)--V (EU)--V + Eigenvalues -- 1.70095 1.87517 1.88064 1.88064 1.92849 + 1 1 C 1S 0.00000 -0.00295 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.39812 0.00000 0.00000 0.00000 + 3 3S 0.00000 -0.00603 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.01630 0.05818 + 5 4PY 0.00000 0.00000 -0.01630 0.00000 0.00000 + 6 4PZ 0.00000 -0.37267 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.17314 -0.16300 + 8 5PY 0.00000 0.00000 1.17314 0.00000 0.00000 + 9 5PZ 0.00000 0.66763 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 -0.56593 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.07190 0.44849 + 12 6D-1 0.00000 0.00000 0.07190 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.56439 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.56439 -0.15079 + 15 2 C 1S 0.00000 -0.00295 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.39812 0.00000 0.00000 0.00000 + 17 3S 0.00000 -0.00603 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.01630 0.05818 + 19 4PY 0.00000 0.00000 0.01630 0.00000 0.00000 + 20 4PZ 0.00000 0.37267 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -1.17314 -0.16300 + 22 5PY 0.00000 0.00000 -1.17314 0.00000 0.00000 + 23 5PZ 0.00000 -0.66763 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 -0.56593 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.07190 -0.44849 + 26 6D-1 0.00000 0.00000 0.07190 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.56439 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 -0.56439 0.15079 + 29 3 H 1S 0.00000 -0.16958 -0.67239 0.00000 0.00000 + 30 2S 0.00000 0.03240 -0.14948 0.00000 0.00000 + 31 3PX 0.42769 0.00000 0.00000 -0.19680 0.07477 + 32 3PY 0.00000 -0.03654 -0.27243 0.00000 0.00000 + 33 3PZ 0.00000 -0.20538 0.16739 0.00000 0.00000 + 34 4 H 1S 0.00000 -0.16958 0.33619 0.58231 0.20078 + 35 2S 0.00000 0.03240 0.07474 0.12946 -0.23429 + 36 3PX -0.21384 0.03164 -0.03275 -0.25352 0.06783 + 37 3PY 0.37039 0.01827 -0.21571 -0.03275 -0.00401 + 38 3PZ 0.00000 -0.20538 -0.08369 -0.14496 0.47551 + 39 5 H 1S 0.00000 -0.16958 0.33619 -0.58231 -0.20078 + 40 2S 0.00000 0.03240 0.07474 -0.12946 0.23429 + 41 3PX -0.21384 -0.03164 0.03275 -0.25352 0.06783 + 42 3PY -0.37039 0.01827 -0.21571 0.03275 0.00401 + 43 3PZ 0.00000 -0.20538 -0.08369 0.14496 -0.47551 + 44 6 H 1S 0.00000 -0.16958 -0.67239 0.00000 0.00000 + 45 2S 0.00000 0.03240 -0.14948 0.00000 0.00000 + 46 3PX -0.42769 0.00000 0.00000 0.19680 0.07477 + 47 3PY 0.00000 0.03654 0.27243 0.00000 0.00000 + 48 3PZ 0.00000 0.20538 -0.16739 0.00000 0.00000 + 49 7 H 1S 0.00000 -0.16958 0.33619 -0.58231 0.20078 + 50 2S 0.00000 0.03240 0.07474 -0.12946 -0.23429 + 51 3PX 0.21384 0.03164 -0.03275 0.25352 0.06783 + 52 3PY 0.37039 -0.01827 0.21571 -0.03275 0.00401 + 53 3PZ 0.00000 0.20538 0.08369 -0.14496 -0.47551 + 54 8 H 1S 0.00000 -0.16958 0.33619 0.58231 -0.20078 + 55 2S 0.00000 0.03240 0.07474 0.12946 0.23429 + 56 3PX 0.21384 -0.03164 0.03275 0.25352 0.06783 + 57 3PY -0.37039 -0.01827 0.21571 0.03275 -0.00401 + 58 3PZ 0.00000 0.20538 0.08369 0.14496 0.47551 + 41 42 43 44 45 + (EU)--V (EU)--V (EU)--V (A2U)--V (EG)--V + Eigenvalues -- 1.92849 1.94961 1.94961 1.95865 2.08421 + 1 1 C 1S 0.00000 0.00000 0.00000 0.04491 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.22368 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.48632 0.00000 + 4 4PX 0.00000 -0.13116 0.00000 0.00000 0.00000 + 5 4PY -0.05818 0.00000 -0.13116 0.00000 0.18410 + 6 4PZ 0.00000 0.00000 0.00000 0.46394 0.00000 + 7 5PX 0.00000 0.62286 0.00000 0.00000 0.00000 + 8 5PY 0.16300 0.00000 0.62286 0.00000 0.85007 + 9 5PZ 0.00000 0.00000 0.00000 1.67687 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.39458 0.00000 + 11 6D+1 0.00000 0.22960 0.00000 0.00000 0.00000 + 12 6D-1 -0.44849 0.00000 0.22960 0.00000 -0.44226 + 13 6D+2 0.15079 0.00000 -0.24433 0.00000 0.38194 + 14 6D-2 0.00000 -0.24433 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 -0.04491 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.22368 0.00000 + 17 3S 0.00000 0.00000 0.00000 1.48632 0.00000 + 18 4PX 0.00000 -0.13116 0.00000 0.00000 0.00000 + 19 4PY -0.05818 0.00000 -0.13116 0.00000 -0.18410 + 20 4PZ 0.00000 0.00000 0.00000 0.46394 0.00000 + 21 5PX 0.00000 0.62286 0.00000 0.00000 0.00000 + 22 5PY 0.16300 0.00000 0.62286 0.00000 -0.85007 + 23 5PZ 0.00000 0.00000 0.00000 1.67687 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.39458 0.00000 + 25 6D+1 0.00000 -0.22960 0.00000 0.00000 0.00000 + 26 6D-1 0.44849 0.00000 -0.22960 0.00000 -0.44226 + 27 6D+2 -0.15079 0.00000 0.24433 0.00000 0.38194 + 28 6D-2 0.00000 0.24433 0.00000 0.00000 0.00000 + 29 3 H 1S 0.23184 0.00000 -0.40200 -0.06771 0.04502 + 30 2S -0.27054 0.00000 -0.14479 -0.18854 -0.42611 + 31 3PX 0.00000 -0.34870 0.00000 0.00000 0.00000 + 32 3PY -0.06552 0.00000 -0.37632 0.06686 0.02805 + 33 3PZ 0.54907 0.00000 0.14900 -0.41565 0.19634 + 34 4 H 1S -0.11592 0.34814 0.20100 -0.06771 -0.02251 + 35 2S 0.13527 0.12539 0.07239 -0.18854 0.21306 + 36 3PX 0.00401 -0.36942 -0.01196 -0.05790 0.26814 + 37 3PY -0.07246 -0.01196 -0.35561 -0.03343 -0.43638 + 38 3PZ -0.27454 -0.12904 -0.07450 -0.41565 -0.09817 + 39 5 H 1S -0.11592 -0.34814 0.20100 -0.06771 -0.02251 + 40 2S 0.13527 -0.12539 0.07239 -0.18854 0.21306 + 41 3PX -0.00401 -0.36942 0.01196 0.05790 -0.26814 + 42 3PY -0.07246 0.01196 -0.35561 -0.03343 -0.43638 + 43 3PZ -0.27454 0.12904 -0.07450 -0.41565 -0.09817 + 44 6 H 1S -0.23184 0.00000 0.40200 0.06771 0.04502 + 45 2S 0.27054 0.00000 0.14479 0.18854 -0.42611 + 46 3PX 0.00000 -0.34870 0.00000 0.00000 0.00000 + 47 3PY -0.06552 0.00000 -0.37632 0.06686 -0.02805 + 48 3PZ 0.54907 0.00000 0.14900 -0.41565 -0.19634 + 49 7 H 1S 0.11592 0.34814 -0.20100 0.06771 -0.02251 + 50 2S -0.13527 0.12539 -0.07239 0.18854 0.21306 + 51 3PX -0.00401 -0.36942 0.01196 0.05790 0.26814 + 52 3PY -0.07246 0.01196 -0.35561 -0.03343 0.43638 + 53 3PZ -0.27454 0.12904 -0.07450 -0.41565 0.09817 + 54 8 H 1S 0.11592 -0.34814 -0.20100 0.06771 -0.02251 + 55 2S -0.13527 -0.12539 -0.07239 0.18854 0.21306 + 56 3PX 0.00401 -0.36942 -0.01196 -0.05790 -0.26814 + 57 3PY -0.07246 -0.01196 -0.35561 -0.03343 0.43638 + 58 3PZ -0.27454 -0.12904 -0.07450 -0.41565 0.09817 + 46 47 48 49 50 + (EG)--V (A2U)--V (A1G)--V (EU)--V (EU)--V + Eigenvalues -- 2.08421 2.32536 2.33069 2.44495 2.44495 + 1 1 C 1S 0.00000 -0.03740 -0.00834 0.00000 0.00000 + 2 2S 0.00000 0.29460 0.03958 0.00000 0.00000 + 3 3S 0.00000 0.74235 0.46848 0.00000 0.00000 + 4 4PX 0.18410 0.00000 0.00000 -0.35673 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.35673 + 6 4PZ 0.00000 -0.38053 0.25481 0.00000 0.00000 + 7 5PX 0.85007 0.00000 0.00000 -0.38327 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.38327 + 9 5PZ 0.00000 -0.22597 0.50017 0.00000 0.00000 + 10 6D 0 0.00000 1.11313 0.46401 0.00000 0.00000 + 11 6D+1 -0.44226 0.00000 0.00000 -0.41011 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.41011 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.61244 + 14 6D-2 0.38194 0.00000 0.00000 -0.61244 0.00000 + 15 2 C 1S 0.00000 0.03740 -0.00834 0.00000 0.00000 + 16 2S 0.00000 -0.29460 0.03958 0.00000 0.00000 + 17 3S 0.00000 -0.74235 0.46848 0.00000 0.00000 + 18 4PX -0.18410 0.00000 0.00000 -0.35673 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.35673 + 20 4PZ 0.00000 -0.38053 -0.25481 0.00000 0.00000 + 21 5PX -0.85007 0.00000 0.00000 -0.38327 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.38327 + 23 5PZ 0.00000 -0.22597 -0.50017 0.00000 0.00000 + 24 6D 0 0.00000 -1.11313 0.46401 0.00000 0.00000 + 25 6D+1 -0.44226 0.00000 0.00000 0.41011 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.41011 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.61244 + 28 6D-2 0.38194 0.00000 0.00000 0.61244 0.00000 + 29 3 H 1S 0.00000 0.06760 -0.05868 0.00000 -0.10701 + 30 2S 0.00000 -0.06857 -0.12009 0.00000 -0.34177 + 31 3PX -0.59119 0.00000 0.00000 0.63086 0.00000 + 32 3PY 0.00000 0.18734 0.27143 0.00000 0.33640 + 33 3PZ 0.00000 -0.30296 -0.46004 0.00000 -0.07899 + 34 4 H 1S -0.03899 0.06760 -0.05868 -0.09268 0.05351 + 35 2S 0.36902 -0.06857 -0.12009 -0.29598 0.17088 + 36 3PX -0.12676 -0.16224 -0.23506 -0.09458 0.41884 + 37 3PY 0.26814 -0.09367 -0.13571 -0.41884 -0.38905 + 38 3PZ -0.17004 -0.30296 -0.46004 -0.06841 0.03950 + 39 5 H 1S 0.03899 0.06760 -0.05868 0.09268 0.05351 + 40 2S -0.36902 -0.06857 -0.12009 0.29598 0.17088 + 41 3PX -0.12676 0.16224 0.23506 -0.09458 -0.41884 + 42 3PY -0.26814 -0.09367 -0.13571 0.41884 -0.38905 + 43 3PZ 0.17004 -0.30296 -0.46004 0.06841 0.03950 + 44 6 H 1S 0.00000 -0.06760 -0.05868 0.00000 0.10701 + 45 2S 0.00000 0.06857 -0.12009 0.00000 0.34177 + 46 3PX 0.59119 0.00000 0.00000 0.63086 0.00000 + 47 3PY 0.00000 0.18734 -0.27143 0.00000 0.33640 + 48 3PZ 0.00000 -0.30296 0.46004 0.00000 -0.07899 + 49 7 H 1S 0.03899 -0.06760 -0.05868 -0.09268 -0.05351 + 50 2S -0.36902 0.06857 -0.12009 -0.29598 -0.17088 + 51 3PX 0.12676 0.16224 -0.23506 -0.09458 -0.41884 + 52 3PY 0.26814 -0.09367 0.13571 0.41884 -0.38905 + 53 3PZ -0.17004 -0.30296 0.46004 0.06841 0.03950 + 54 8 H 1S -0.03899 -0.06760 -0.05868 0.09268 -0.05351 + 55 2S 0.36902 0.06857 -0.12009 0.29598 -0.17088 + 56 3PX 0.12676 -0.16224 0.23506 -0.09458 0.41884 + 57 3PY -0.26814 -0.09367 0.13571 -0.41884 -0.38905 + 58 3PZ 0.17004 -0.30296 0.46004 -0.06841 0.03950 + 51 52 53 54 55 + (EG)--V (EG)--V (A2U)--V (A1G)--V (EG)--V + Eigenvalues -- 2.54487 2.54487 2.75140 2.76486 2.87770 + 1 1 C 1S 0.00000 0.00000 -0.02256 -0.02823 0.00000 + 2 2S 0.00000 0.00000 0.84750 1.01991 0.00000 + 3 3S 0.00000 0.00000 0.61032 0.91852 0.00000 + 4 4PX 0.00000 -0.63978 0.00000 0.00000 0.00000 + 5 4PY -0.63978 0.00000 0.00000 0.00000 0.70299 + 6 4PZ 0.00000 0.00000 0.66766 0.40552 0.00000 + 7 5PX 0.00000 -0.07886 0.00000 0.00000 0.00000 + 8 5PY -0.07886 0.00000 0.00000 0.00000 0.70373 + 9 5PZ 0.00000 0.00000 0.71734 0.23685 0.00000 + 10 6D 0 0.00000 0.00000 -0.56418 -0.44968 0.00000 + 11 6D+1 0.00000 0.40004 0.00000 0.00000 0.00000 + 12 6D-1 0.40004 0.00000 0.00000 0.00000 1.14467 + 13 6D+2 0.69377 0.00000 0.00000 0.00000 -0.33201 + 14 6D-2 0.00000 0.69377 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.02256 -0.02823 0.00000 + 16 2S 0.00000 0.00000 -0.84750 1.01991 0.00000 + 17 3S 0.00000 0.00000 -0.61032 0.91852 0.00000 + 18 4PX 0.00000 0.63978 0.00000 0.00000 0.00000 + 19 4PY 0.63978 0.00000 0.00000 0.00000 -0.70299 + 20 4PZ 0.00000 0.00000 0.66766 -0.40552 0.00000 + 21 5PX 0.00000 0.07886 0.00000 0.00000 0.00000 + 22 5PY 0.07886 0.00000 0.00000 0.00000 -0.70373 + 23 5PZ 0.00000 0.00000 0.71734 -0.23685 0.00000 + 24 6D 0 0.00000 0.00000 0.56418 -0.44968 0.00000 + 25 6D+1 0.00000 0.40004 0.00000 0.00000 0.00000 + 26 6D-1 0.40004 0.00000 0.00000 0.00000 1.14467 + 27 6D+2 0.69377 0.00000 0.00000 0.00000 -0.33201 + 28 6D-2 0.00000 0.69377 0.00000 0.00000 0.00000 + 29 3 H 1S 0.38631 0.00000 -0.54022 -0.55089 -0.93055 + 30 2S 0.20091 0.00000 -0.34937 -0.20561 -0.38797 + 31 3PX 0.00000 -0.38596 0.00000 0.00000 0.00000 + 32 3PY -0.43242 0.00000 0.62155 0.58096 0.82618 + 33 3PZ -0.55015 0.00000 0.22603 0.29272 -0.02776 + 34 4 H 1S -0.19315 -0.33455 -0.54022 -0.55089 0.46527 + 35 2S -0.10045 -0.17399 -0.34937 -0.20561 0.19399 + 36 3PX -0.02012 -0.42080 -0.53828 -0.50313 0.48062 + 37 3PY -0.39758 -0.02012 -0.31077 -0.29048 -0.00627 + 38 3PZ 0.27507 0.47644 0.22603 0.29272 0.01388 + 39 5 H 1S -0.19315 0.33455 -0.54022 -0.55089 0.46527 + 40 2S -0.10045 0.17399 -0.34937 -0.20561 0.19399 + 41 3PX 0.02012 -0.42080 0.53828 0.50313 -0.48062 + 42 3PY -0.39758 0.02012 -0.31077 -0.29048 -0.00627 + 43 3PZ 0.27507 -0.47644 0.22603 0.29272 0.01388 + 44 6 H 1S 0.38631 0.00000 0.54022 -0.55089 -0.93055 + 45 2S 0.20091 0.00000 0.34937 -0.20561 -0.38797 + 46 3PX 0.00000 0.38596 0.00000 0.00000 0.00000 + 47 3PY 0.43242 0.00000 0.62155 -0.58096 -0.82618 + 48 3PZ 0.55015 0.00000 0.22603 -0.29272 0.02776 + 49 7 H 1S -0.19315 0.33455 0.54022 -0.55089 0.46527 + 50 2S -0.10045 0.17399 0.34937 -0.20561 0.19399 + 51 3PX -0.02012 0.42080 0.53828 -0.50313 0.48062 + 52 3PY 0.39758 -0.02012 -0.31077 0.29048 0.00627 + 53 3PZ -0.27507 0.47644 0.22603 -0.29272 -0.01388 + 54 8 H 1S -0.19315 -0.33455 0.54022 -0.55089 0.46527 + 55 2S -0.10045 -0.17399 0.34937 -0.20561 0.19399 + 56 3PX 0.02012 0.42080 -0.53828 0.50313 -0.48062 + 57 3PY 0.39758 0.02012 -0.31077 0.29048 0.00627 + 58 3PZ -0.27507 -0.47644 0.22603 -0.29272 -0.01388 + 56 57 58 + (EG)--V (EU)--V (EU)--V + Eigenvalues -- 2.87770 2.94188 2.94188 + 1 1 C 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4PX 0.70299 -0.92417 0.00000 + 5 4PY 0.00000 0.00000 -0.92417 + 6 4PZ 0.00000 0.00000 0.00000 + 7 5PX 0.70373 -0.75766 0.00000 + 8 5PY 0.00000 0.00000 -0.75766 + 9 5PZ 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 + 11 6D+1 1.14467 -0.49809 0.00000 + 12 6D-1 0.00000 0.00000 -0.49809 + 13 6D+2 0.00000 0.00000 1.06397 + 14 6D-2 -0.33201 1.06397 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 + 18 4PX -0.70299 -0.92417 0.00000 + 19 4PY 0.00000 0.00000 -0.92417 + 20 4PZ 0.00000 0.00000 0.00000 + 21 5PX -0.70373 -0.75766 0.00000 + 22 5PY 0.00000 0.00000 -0.75766 + 23 5PZ 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 + 25 6D+1 1.14467 0.49809 0.00000 + 26 6D-1 0.00000 0.00000 0.49809 + 27 6D+2 0.00000 0.00000 -1.06397 + 28 6D-2 -0.33201 -1.06397 0.00000 + 29 3 H 1S 0.00000 0.00000 1.14994 + 30 2S 0.00000 0.00000 0.54026 + 31 3PX -0.28376 -0.12606 0.00000 + 32 3PY 0.00000 0.00000 -0.82333 + 33 3PZ 0.00000 0.00000 -0.46118 + 34 4 H 1S 0.80588 -0.99587 -0.57497 + 35 2S 0.33600 -0.46788 -0.27013 + 36 3PX 0.54870 -0.64901 -0.30193 + 37 3PY 0.48062 -0.30193 -0.30038 + 38 3PZ 0.02404 0.39939 0.23059 + 39 5 H 1S -0.80588 0.99587 -0.57497 + 40 2S -0.33600 0.46788 -0.27013 + 41 3PX 0.54870 -0.64901 0.30193 + 42 3PY -0.48062 0.30193 -0.30038 + 43 3PZ -0.02404 -0.39939 0.23059 + 44 6 H 1S 0.00000 0.00000 -1.14994 + 45 2S 0.00000 0.00000 -0.54026 + 46 3PX 0.28376 -0.12606 0.00000 + 47 3PY 0.00000 0.00000 -0.82333 + 48 3PZ 0.00000 0.00000 -0.46118 + 49 7 H 1S -0.80588 -0.99587 0.57497 + 50 2S -0.33600 -0.46788 0.27013 + 51 3PX -0.54870 -0.64901 0.30193 + 52 3PY 0.48062 0.30193 -0.30038 + 53 3PZ 0.02404 -0.39939 0.23059 + 54 8 H 1S 0.80588 0.99587 0.57497 + 55 2S 0.33600 0.46788 0.27013 + 56 3PX -0.54870 -0.64901 -0.30193 + 57 3PY -0.48062 -0.30193 -0.30038 + 58 3PZ -0.02404 0.39939 0.23059 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02946 + 2 2S -0.05095 0.13947 + 3 3S -0.05342 0.08803 0.05689 + 4 4PX 0.00000 0.00000 0.00000 0.18039 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18039 + 6 4PZ 0.00145 -0.00554 -0.01610 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08432 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08432 + 9 5PZ 0.00049 -0.00094 -0.00657 0.00000 0.00000 + 10 6D 0 -0.00114 0.00196 0.00224 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00732 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00732 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00955 + 14 6D-2 0.00000 0.00000 0.00000 -0.00955 0.00000 + 15 2 C 1S 0.00542 -0.00967 -0.00639 0.00000 0.00000 + 16 2S -0.00967 0.01629 0.01561 0.00000 0.00000 + 17 3S -0.00639 0.01561 0.01381 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00137 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00137 + 20 4PZ -0.03053 0.06574 0.05169 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00286 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00286 + 23 5PZ -0.01253 0.02945 0.02338 0.00000 0.00000 + 24 6D 0 -0.00468 0.00915 0.00649 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00866 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00866 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00186 + 28 6D-2 0.00000 0.00000 0.00000 -0.00186 0.00000 + 29 3 H 1S -0.03409 0.06734 0.03858 0.00000 0.15680 + 30 2S -0.00304 0.00807 0.00337 0.00000 0.06849 + 31 3PX 0.00000 0.00000 0.00000 0.00559 0.00000 + 32 3PY 0.00479 -0.00862 -0.00509 0.00000 -0.00764 + 33 3PZ 0.00175 -0.00333 -0.00228 0.00000 -0.00535 + 34 4 H 1S -0.03409 0.06734 0.03858 -0.13580 -0.07840 + 35 2S -0.00304 0.00807 0.00337 -0.05931 -0.03424 + 36 3PX -0.00414 0.00746 0.00441 -0.00433 -0.00573 + 37 3PY -0.00239 0.00431 0.00255 -0.00573 0.00229 + 38 3PZ 0.00175 -0.00333 -0.00228 0.00464 0.00268 + 39 5 H 1S -0.03409 0.06734 0.03858 0.13580 -0.07840 + 40 2S -0.00304 0.00807 0.00337 0.05931 -0.03424 + 41 3PX 0.00414 -0.00746 -0.00441 -0.00433 0.00573 + 42 3PY -0.00239 0.00431 0.00255 0.00573 0.00229 + 43 3PZ 0.00175 -0.00333 -0.00228 -0.00464 0.00268 + 44 6 H 1S 0.00460 -0.01242 -0.00858 0.00000 0.01201 + 45 2S 0.00282 -0.00622 -0.00506 0.00000 0.01943 + 46 3PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 47 3PY 0.00017 -0.00065 -0.00040 0.00000 -0.00074 + 48 3PZ -0.00041 0.00091 0.00085 0.00000 0.00055 + 49 7 H 1S 0.00460 -0.01242 -0.00858 0.01041 -0.00601 + 50 2S 0.00282 -0.00622 -0.00506 0.01682 -0.00971 + 51 3PX 0.00015 -0.00056 -0.00035 -0.00063 0.00020 + 52 3PY -0.00009 0.00032 0.00020 0.00020 -0.00040 + 53 3PZ -0.00041 0.00091 0.00085 0.00047 -0.00027 + 54 8 H 1S 0.00460 -0.01242 -0.00858 -0.01041 -0.00601 + 55 2S 0.00282 -0.00622 -0.00506 -0.01682 -0.00971 + 56 3PX -0.00015 0.00056 0.00035 -0.00063 -0.00020 + 57 3PY -0.00009 0.00032 0.00020 -0.00020 -0.00040 + 58 3PZ -0.00041 0.00091 0.00085 -0.00047 -0.00027 + 6 7 8 9 10 + 6 4PZ 0.18204 + 7 5PX 0.00000 0.03948 + 8 5PY 0.00000 0.00000 0.03948 + 9 5PZ 0.08622 0.00000 0.00000 0.04088 + 10 6D 0 -0.01403 0.00000 0.00000 -0.00657 0.00123 + 11 6D+1 0.00000 0.00359 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00359 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00450 0.00000 0.00000 + 14 6D-2 0.00000 -0.00450 0.00000 0.00000 0.00000 + 15 2 C 1S 0.03053 0.00000 0.00000 0.01253 -0.00468 + 16 2S -0.06574 0.00000 0.00000 -0.02945 0.00915 + 17 3S -0.05169 0.00000 0.00000 -0.02338 0.00649 + 18 4PX 0.00000 -0.00286 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00286 0.00000 0.00000 + 20 4PZ -0.15253 0.00000 0.00000 -0.07226 0.01050 + 21 5PX 0.00000 -0.00298 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00298 0.00000 0.00000 + 23 5PZ -0.07226 0.00000 0.00000 -0.03428 0.00491 + 24 6D 0 -0.01050 0.00000 0.00000 -0.00491 0.00081 + 25 6D+1 0.00000 0.00419 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00419 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00105 0.00000 0.00000 + 28 6D-2 0.00000 -0.00105 0.00000 0.00000 0.00000 + 29 3 H 1S 0.05682 0.00000 0.07355 0.02775 -0.00358 + 30 2S 0.02471 0.00000 0.03240 0.01184 -0.00175 + 31 3PX 0.00000 0.00262 0.00000 0.00000 0.00000 + 32 3PY -0.00520 0.00000 -0.00356 -0.00257 0.00029 + 33 3PZ 0.00257 0.00000 -0.00251 0.00118 -0.00022 + 34 4 H 1S 0.05682 -0.06370 -0.03677 0.02775 -0.00358 + 35 2S 0.02471 -0.02806 -0.01620 0.01184 -0.00175 + 36 3PX 0.00450 -0.00201 -0.00268 0.00223 -0.00025 + 37 3PY 0.00260 -0.00268 0.00108 0.00129 -0.00015 + 38 3PZ 0.00257 0.00218 0.00126 0.00118 -0.00022 + 39 5 H 1S 0.05682 0.06370 -0.03677 0.02775 -0.00358 + 40 2S 0.02471 0.02806 -0.01620 0.01184 -0.00175 + 41 3PX -0.00450 -0.00201 0.00268 -0.00223 0.00025 + 42 3PY 0.00260 0.00268 0.00108 0.00129 -0.00015 + 43 3PZ 0.00257 -0.00218 0.00126 0.00118 -0.00022 + 44 6 H 1S 0.01773 0.00000 0.00866 0.00926 0.00109 + 45 2S 0.01772 0.00000 0.01041 0.00853 -0.00091 + 46 3PX 0.00000 -0.00024 0.00000 0.00000 0.00000 + 47 3PY 0.00065 0.00000 -0.00020 0.00042 0.00025 + 48 3PZ -0.00376 0.00000 0.00036 -0.00174 0.00036 + 49 7 H 1S 0.01773 0.00750 -0.00433 0.00926 0.00109 + 50 2S 0.01772 0.00902 -0.00521 0.00853 -0.00091 + 51 3PX 0.00057 -0.00021 -0.00002 0.00037 0.00022 + 52 3PY -0.00033 -0.00002 -0.00023 -0.00021 -0.00013 + 53 3PZ -0.00376 0.00031 -0.00018 -0.00174 0.00036 + 54 8 H 1S 0.01773 -0.00750 -0.00433 0.00926 0.00109 + 55 2S 0.01772 -0.00902 -0.00521 0.00853 -0.00091 + 56 3PX -0.00057 -0.00021 0.00002 -0.00037 -0.00022 + 57 3PY -0.00033 0.00002 -0.00023 -0.00021 -0.00013 + 58 3PZ -0.00376 -0.00031 -0.00018 -0.00174 0.00036 + 11 12 13 14 15 + 11 6D+1 0.00072 + 12 6D-1 0.00000 0.00072 + 13 6D+2 0.00000 -0.00048 0.00053 + 14 6D-2 -0.00048 0.00000 0.00000 0.00053 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02946 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.05095 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05342 + 18 4PX -0.00866 0.00000 0.00000 0.00186 0.00000 + 19 4PY 0.00000 -0.00866 0.00186 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00145 + 21 5PX -0.00419 0.00000 0.00000 0.00105 0.00000 + 22 5PY 0.00000 -0.00419 0.00105 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00049 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00114 + 25 6D+1 0.00071 0.00000 0.00000 -0.00054 0.00000 + 26 6D-1 0.00000 0.00071 -0.00054 0.00000 0.00000 + 27 6D+2 0.00000 -0.00054 0.00020 0.00000 0.00000 + 28 6D-2 -0.00054 0.00000 0.00000 0.00020 0.00000 + 29 3 H 1S 0.00000 0.00701 -0.00844 0.00000 0.00460 + 30 2S 0.00000 0.00375 -0.00384 0.00000 0.00282 + 31 3PX 0.00024 0.00000 0.00000 -0.00030 0.00000 + 32 3PY 0.00000 -0.00028 0.00040 0.00000 -0.00017 + 33 3PZ 0.00000 -0.00025 0.00029 0.00000 0.00041 + 34 4 H 1S -0.00607 -0.00350 0.00422 0.00731 0.00460 + 35 2S -0.00324 -0.00187 0.00192 0.00332 0.00282 + 36 3PX -0.00015 -0.00023 0.00030 0.00022 0.00015 + 37 3PY -0.00023 0.00011 -0.00013 0.00030 0.00009 + 38 3PZ 0.00021 0.00012 -0.00014 -0.00025 0.00041 + 39 5 H 1S 0.00607 -0.00350 0.00422 -0.00731 0.00460 + 40 2S 0.00324 -0.00187 0.00192 -0.00332 0.00282 + 41 3PX -0.00015 0.00023 -0.00030 0.00022 -0.00015 + 42 3PY 0.00023 0.00011 -0.00013 -0.00030 0.00009 + 43 3PZ -0.00021 0.00012 -0.00014 0.00025 0.00041 + 44 6 H 1S 0.00000 0.00807 -0.00231 0.00000 -0.03409 + 45 2S 0.00000 0.00411 -0.00176 0.00000 -0.00304 + 46 3PX -0.00028 0.00000 0.00000 0.00008 0.00000 + 47 3PY 0.00000 0.00034 -0.00004 0.00000 -0.00479 + 48 3PZ 0.00000 0.00028 -0.00009 0.00000 -0.00175 + 49 7 H 1S 0.00699 -0.00404 0.00116 -0.00200 -0.03409 + 50 2S 0.00356 -0.00205 0.00088 -0.00153 -0.00304 + 51 3PX 0.00018 -0.00027 0.00005 -0.00001 -0.00414 + 52 3PY -0.00027 -0.00013 0.00005 0.00005 0.00239 + 53 3PZ 0.00024 -0.00014 0.00004 -0.00007 -0.00175 + 54 8 H 1S -0.00699 -0.00404 0.00116 0.00200 -0.03409 + 55 2S -0.00356 -0.00205 0.00088 0.00153 -0.00304 + 56 3PX 0.00018 0.00027 -0.00005 -0.00001 0.00414 + 57 3PY 0.00027 -0.00013 0.00005 -0.00005 0.00239 + 58 3PZ -0.00024 -0.00014 0.00004 0.00007 -0.00175 + 16 17 18 19 20 + 16 2S 0.13947 + 17 3S 0.08803 0.05689 + 18 4PX 0.00000 0.00000 0.18039 + 19 4PY 0.00000 0.00000 0.00000 0.18039 + 20 4PZ 0.00554 0.01610 0.00000 0.00000 0.18204 + 21 5PX 0.00000 0.00000 0.08432 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.08432 0.00000 + 23 5PZ 0.00094 0.00657 0.00000 0.00000 0.08622 + 24 6D 0 0.00196 0.00224 0.00000 0.00000 0.01403 + 25 6D+1 0.00000 0.00000 -0.00732 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00732 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00955 0.00000 + 28 6D-2 0.00000 0.00000 0.00955 0.00000 0.00000 + 29 3 H 1S -0.01242 -0.00858 0.00000 -0.01201 -0.01773 + 30 2S -0.00622 -0.00506 0.00000 -0.01943 -0.01772 + 31 3PX 0.00000 0.00000 -0.00029 0.00000 0.00000 + 32 3PY 0.00065 0.00040 0.00000 -0.00074 0.00065 + 33 3PZ -0.00091 -0.00085 0.00000 0.00055 -0.00376 + 34 4 H 1S -0.01242 -0.00858 0.01041 0.00601 -0.01773 + 35 2S -0.00622 -0.00506 0.01682 0.00971 -0.01772 + 36 3PX -0.00056 -0.00035 -0.00063 -0.00020 -0.00057 + 37 3PY -0.00032 -0.00020 -0.00020 -0.00040 -0.00033 + 38 3PZ -0.00091 -0.00085 -0.00047 -0.00027 -0.00376 + 39 5 H 1S -0.01242 -0.00858 -0.01041 0.00601 -0.01773 + 40 2S -0.00622 -0.00506 -0.01682 0.00971 -0.01772 + 41 3PX 0.00056 0.00035 -0.00063 0.00020 0.00057 + 42 3PY -0.00032 -0.00020 0.00020 -0.00040 -0.00033 + 43 3PZ -0.00091 -0.00085 0.00047 -0.00027 -0.00376 + 44 6 H 1S 0.06734 0.03858 0.00000 -0.15680 -0.05682 + 45 2S 0.00807 0.00337 0.00000 -0.06849 -0.02471 + 46 3PX 0.00000 0.00000 0.00559 0.00000 0.00000 + 47 3PY 0.00862 0.00509 0.00000 -0.00764 -0.00520 + 48 3PZ 0.00333 0.00228 0.00000 -0.00535 0.00257 + 49 7 H 1S 0.06734 0.03858 -0.13580 0.07840 -0.05682 + 50 2S 0.00807 0.00337 -0.05931 0.03424 -0.02471 + 51 3PX 0.00746 0.00441 -0.00433 0.00573 -0.00450 + 52 3PY -0.00431 -0.00255 0.00573 0.00229 0.00260 + 53 3PZ 0.00333 0.00228 -0.00464 0.00268 0.00257 + 54 8 H 1S 0.06734 0.03858 0.13580 0.07840 -0.05682 + 55 2S 0.00807 0.00337 0.05931 0.03424 -0.02471 + 56 3PX -0.00746 -0.00441 -0.00433 -0.00573 0.00450 + 57 3PY -0.00431 -0.00255 -0.00573 0.00229 0.00260 + 58 3PZ 0.00333 0.00228 0.00464 0.00268 0.00257 + 21 22 23 24 25 + 21 5PX 0.03948 + 22 5PY 0.00000 0.03948 + 23 5PZ 0.00000 0.00000 0.04088 + 24 6D 0 0.00000 0.00000 0.00657 0.00123 + 25 6D+1 -0.00359 0.00000 0.00000 0.00000 0.00072 + 26 6D-1 0.00000 -0.00359 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00450 0.00000 0.00000 0.00000 + 28 6D-2 0.00450 0.00000 0.00000 0.00000 -0.00048 + 29 3 H 1S 0.00000 -0.00866 -0.00926 0.00109 0.00000 + 30 2S 0.00000 -0.01041 -0.00853 -0.00091 0.00000 + 31 3PX -0.00024 0.00000 0.00000 0.00000 0.00028 + 32 3PY 0.00000 -0.00020 0.00042 -0.00025 0.00000 + 33 3PZ 0.00000 0.00036 -0.00174 -0.00036 0.00000 + 34 4 H 1S 0.00750 0.00433 -0.00926 0.00109 -0.00699 + 35 2S 0.00902 0.00521 -0.00853 -0.00091 -0.00356 + 36 3PX -0.00021 0.00002 -0.00037 0.00022 -0.00018 + 37 3PY 0.00002 -0.00023 -0.00021 0.00013 -0.00027 + 38 3PZ -0.00031 -0.00018 -0.00174 -0.00036 0.00024 + 39 5 H 1S -0.00750 0.00433 -0.00926 0.00109 0.00699 + 40 2S -0.00902 0.00521 -0.00853 -0.00091 0.00356 + 41 3PX -0.00021 -0.00002 0.00037 -0.00022 -0.00018 + 42 3PY -0.00002 -0.00023 -0.00021 0.00013 0.00027 + 43 3PZ 0.00031 -0.00018 -0.00174 -0.00036 -0.00024 + 44 6 H 1S 0.00000 -0.07355 -0.02775 -0.00358 0.00000 + 45 2S 0.00000 -0.03240 -0.01184 -0.00175 0.00000 + 46 3PX 0.00262 0.00000 0.00000 0.00000 -0.00024 + 47 3PY 0.00000 -0.00356 -0.00257 -0.00029 0.00000 + 48 3PZ 0.00000 -0.00251 0.00118 0.00022 0.00000 + 49 7 H 1S -0.06370 0.03677 -0.02775 -0.00358 0.00607 + 50 2S -0.02806 0.01620 -0.01184 -0.00175 0.00324 + 51 3PX -0.00201 0.00268 -0.00223 -0.00025 0.00015 + 52 3PY 0.00268 0.00108 0.00129 0.00015 -0.00023 + 53 3PZ -0.00218 0.00126 0.00118 0.00022 0.00021 + 54 8 H 1S 0.06370 0.03677 -0.02775 -0.00358 -0.00607 + 55 2S 0.02806 0.01620 -0.01184 -0.00175 -0.00324 + 56 3PX -0.00201 -0.00268 0.00223 0.00025 0.00015 + 57 3PY -0.00268 0.00108 0.00129 0.00015 0.00023 + 58 3PZ 0.00218 0.00126 0.00118 0.00022 -0.00021 + 26 27 28 29 30 + 26 6D-1 0.00072 + 27 6D+2 -0.00048 0.00053 + 28 6D-2 0.00000 0.00000 0.00053 + 29 3 H 1S 0.00807 -0.00231 0.00000 0.18934 + 30 2S 0.00411 -0.00176 0.00000 0.07309 0.03215 + 31 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 32 3PY -0.00034 0.00004 0.00000 -0.01258 -0.00409 + 33 3PZ -0.00028 0.00009 0.00000 -0.00551 -0.00195 + 34 4 H 1S -0.00404 0.00116 0.00200 -0.01657 -0.01840 + 35 2S -0.00205 0.00088 0.00153 -0.01840 -0.01016 + 36 3PX -0.00027 0.00005 0.00001 0.00022 -0.00106 + 37 3PY 0.00013 -0.00005 0.00005 0.00501 0.00155 + 38 3PZ 0.00014 -0.00004 -0.00007 0.00154 0.00120 + 39 5 H 1S -0.00404 0.00116 -0.00200 -0.01657 -0.01840 + 40 2S -0.00205 0.00088 -0.00153 -0.01840 -0.01016 + 41 3PX 0.00027 -0.00005 0.00001 -0.00022 0.00106 + 42 3PY 0.00013 -0.00005 -0.00005 0.00501 0.00155 + 43 3PZ 0.00014 -0.00004 0.00007 0.00154 0.00120 + 44 6 H 1S 0.00701 -0.00844 0.00000 0.02221 0.02475 + 45 2S 0.00375 -0.00384 0.00000 0.02475 0.01725 + 46 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 47 3PY 0.00028 -0.00040 0.00000 -0.00012 0.00075 + 48 3PZ 0.00025 -0.00029 0.00000 0.00011 0.00037 + 49 7 H 1S -0.00350 0.00422 -0.00731 -0.01069 -0.00812 + 50 2S -0.00187 0.00192 -0.00332 -0.00812 -0.00520 + 51 3PX -0.00023 0.00030 -0.00022 -0.00028 -0.00040 + 52 3PY -0.00011 0.00013 0.00030 -0.00050 -0.00050 + 53 3PZ -0.00012 0.00014 -0.00025 -0.00119 -0.00083 + 54 8 H 1S -0.00350 0.00422 0.00731 -0.01069 -0.00812 + 55 2S -0.00187 0.00192 0.00332 -0.00812 -0.00520 + 56 3PX 0.00023 -0.00030 -0.00022 0.00028 0.00040 + 57 3PY -0.00011 0.00013 -0.00030 -0.00050 -0.00050 + 58 3PZ -0.00012 0.00014 0.00025 -0.00119 -0.00083 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00103 + 33 3PZ 0.00000 0.00036 0.00027 + 34 4 H 1S -0.00423 -0.00269 0.00154 0.18934 + 35 2S -0.00187 0.00015 0.00120 0.07309 0.03215 + 36 3PX -0.00013 -0.00037 0.00006 0.01090 0.00354 + 37 3PY -0.00018 -0.00045 -0.00013 0.00629 0.00205 + 38 3PZ 0.00014 0.00002 0.00003 -0.00551 -0.00195 + 39 5 H 1S 0.00423 -0.00269 0.00154 -0.01657 -0.01840 + 40 2S 0.00187 0.00015 0.00120 -0.01840 -0.01016 + 41 3PX -0.00013 0.00037 -0.00006 -0.00445 -0.00081 + 42 3PY 0.00018 -0.00045 -0.00013 -0.00232 -0.00169 + 43 3PZ -0.00014 0.00002 0.00003 0.00154 0.00120 + 44 6 H 1S 0.00000 0.00012 -0.00011 -0.01069 -0.00812 + 45 2S 0.00000 -0.00075 -0.00037 -0.00812 -0.00520 + 46 3PX -0.00002 0.00000 0.00000 0.00057 0.00063 + 47 3PY 0.00000 0.00006 0.00005 0.00001 -0.00009 + 48 3PZ 0.00000 0.00005 -0.00010 -0.00119 -0.00083 + 49 7 H 1S 0.00057 -0.00001 0.00119 -0.01069 -0.00812 + 50 2S 0.00063 0.00009 0.00083 -0.00812 -0.00520 + 51 3PX -0.00001 -0.00003 0.00006 0.00030 0.00024 + 52 3PY 0.00000 0.00001 -0.00001 0.00049 0.00059 + 53 3PZ 0.00002 0.00005 -0.00005 -0.00119 -0.00083 + 54 8 H 1S -0.00057 -0.00001 0.00119 0.02221 0.02475 + 55 2S -0.00063 0.00009 0.00083 0.02475 0.01725 + 56 3PX -0.00001 0.00003 -0.00006 0.00010 -0.00065 + 57 3PY 0.00000 0.00001 -0.00001 0.00006 -0.00038 + 58 3PZ -0.00002 0.00005 -0.00005 0.00011 0.00037 + 36 37 38 39 40 + 36 3PX 0.00082 + 37 3PY 0.00037 0.00039 + 38 3PZ -0.00031 -0.00018 0.00027 + 39 5 H 1S 0.00445 -0.00232 0.00154 0.18934 + 40 2S 0.00081 -0.00169 0.00120 0.07309 0.03215 + 41 3PX -0.00060 -0.00009 0.00009 -0.01090 -0.00354 + 42 3PY 0.00009 0.00002 0.00012 0.00629 0.00205 + 43 3PZ -0.00009 0.00012 0.00003 -0.00551 -0.00195 + 44 6 H 1S -0.00028 0.00050 0.00119 -0.01069 -0.00812 + 45 2S -0.00040 0.00050 0.00083 -0.00812 -0.00520 + 46 3PX -0.00001 0.00000 -0.00002 -0.00057 -0.00063 + 47 3PY 0.00003 0.00001 0.00005 0.00001 -0.00009 + 48 3PZ -0.00006 -0.00001 -0.00005 -0.00119 -0.00083 + 49 7 H 1S 0.00030 -0.00049 0.00119 0.02221 0.02475 + 50 2S 0.00024 -0.00059 0.00083 0.02475 0.01725 + 51 3PX 0.00002 0.00001 0.00003 -0.00010 0.00065 + 52 3PY -0.00001 -0.00002 -0.00005 0.00006 -0.00038 + 53 3PZ -0.00003 -0.00005 -0.00005 0.00011 0.00037 + 54 8 H 1S -0.00010 -0.00006 -0.00011 -0.01069 -0.00812 + 55 2S 0.00065 0.00038 -0.00037 -0.00812 -0.00520 + 56 3PX 0.00004 0.00003 -0.00004 -0.00030 -0.00024 + 57 3PY 0.00003 0.00000 -0.00002 0.00049 0.00059 + 58 3PZ -0.00004 -0.00002 -0.00010 -0.00119 -0.00083 + 41 42 43 44 45 + 41 3PX 0.00082 + 42 3PY -0.00037 0.00039 + 43 3PZ 0.00031 -0.00018 0.00027 + 44 6 H 1S 0.00028 0.00050 0.00119 0.18934 + 45 2S 0.00040 0.00050 0.00083 0.07309 0.03215 + 46 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 + 47 3PY -0.00003 0.00001 0.00005 0.01258 0.00409 + 48 3PZ 0.00006 -0.00001 -0.00005 0.00551 0.00195 + 49 7 H 1S 0.00010 -0.00006 -0.00011 -0.01657 -0.01840 + 50 2S -0.00065 0.00038 -0.00037 -0.01840 -0.01016 + 51 3PX 0.00004 -0.00003 0.00004 0.00022 -0.00106 + 52 3PY -0.00003 0.00000 -0.00002 -0.00501 -0.00155 + 53 3PZ 0.00004 -0.00002 -0.00010 -0.00154 -0.00120 + 54 8 H 1S -0.00030 -0.00049 0.00119 -0.01657 -0.01840 + 55 2S -0.00024 -0.00059 0.00083 -0.01840 -0.01016 + 56 3PX 0.00002 -0.00001 -0.00003 -0.00022 0.00106 + 57 3PY 0.00001 -0.00002 -0.00005 -0.00501 -0.00155 + 58 3PZ 0.00003 -0.00005 -0.00005 -0.00154 -0.00120 + 46 47 48 49 50 + 46 3PX 0.00017 + 47 3PY 0.00000 0.00103 + 48 3PZ 0.00000 0.00036 0.00027 + 49 7 H 1S -0.00423 0.00269 -0.00154 0.18934 + 50 2S -0.00187 -0.00015 -0.00120 0.07309 0.03215 + 51 3PX -0.00013 0.00037 -0.00006 0.01090 0.00354 + 52 3PY 0.00018 -0.00045 -0.00013 -0.00629 -0.00205 + 53 3PZ -0.00014 0.00002 0.00003 0.00551 0.00195 + 54 8 H 1S 0.00423 0.00269 -0.00154 -0.01657 -0.01840 + 55 2S 0.00187 -0.00015 -0.00120 -0.01840 -0.01016 + 56 3PX -0.00013 -0.00037 0.00006 -0.00445 -0.00081 + 57 3PY -0.00018 -0.00045 -0.00013 0.00232 0.00169 + 58 3PZ 0.00014 0.00002 0.00003 -0.00154 -0.00120 + 51 52 53 54 55 + 51 3PX 0.00082 + 52 3PY -0.00037 0.00039 + 53 3PZ 0.00031 -0.00018 0.00027 + 54 8 H 1S 0.00445 0.00232 -0.00154 0.18934 + 55 2S 0.00081 0.00169 -0.00120 0.07309 0.03215 + 56 3PX -0.00060 0.00009 -0.00009 -0.01090 -0.00354 + 57 3PY -0.00009 0.00002 0.00012 -0.00629 -0.00205 + 58 3PZ 0.00009 0.00012 0.00003 0.00551 0.00195 + 56 57 58 + 56 3PX 0.00082 + 57 3PY 0.00037 0.00039 + 58 3PZ -0.00031 -0.00018 0.00027 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02946 + 2 2S -0.05095 0.13947 + 3 3S -0.05342 0.08803 0.05689 + 4 4PX 0.00000 0.00000 0.00000 0.18039 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18039 + 6 4PZ 0.00145 -0.00554 -0.01610 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08432 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08432 + 9 5PZ 0.00049 -0.00094 -0.00657 0.00000 0.00000 + 10 6D 0 -0.00114 0.00196 0.00224 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00732 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00732 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00955 + 14 6D-2 0.00000 0.00000 0.00000 -0.00955 0.00000 + 15 2 C 1S 0.00542 -0.00967 -0.00639 0.00000 0.00000 + 16 2S -0.00967 0.01629 0.01561 0.00000 0.00000 + 17 3S -0.00639 0.01561 0.01381 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00137 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00137 + 20 4PZ -0.03053 0.06574 0.05169 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00286 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00286 + 23 5PZ -0.01253 0.02945 0.02338 0.00000 0.00000 + 24 6D 0 -0.00468 0.00915 0.00649 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00866 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00866 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00186 + 28 6D-2 0.00000 0.00000 0.00000 -0.00186 0.00000 + 29 3 H 1S -0.03409 0.06734 0.03858 0.00000 0.15680 + 30 2S -0.00304 0.00807 0.00337 0.00000 0.06849 + 31 3PX 0.00000 0.00000 0.00000 0.00559 0.00000 + 32 3PY 0.00479 -0.00862 -0.00509 0.00000 -0.00764 + 33 3PZ 0.00175 -0.00333 -0.00228 0.00000 -0.00535 + 34 4 H 1S -0.03409 0.06734 0.03858 -0.13580 -0.07840 + 35 2S -0.00304 0.00807 0.00337 -0.05931 -0.03424 + 36 3PX -0.00414 0.00746 0.00441 -0.00433 -0.00573 + 37 3PY -0.00239 0.00431 0.00255 -0.00573 0.00229 + 38 3PZ 0.00175 -0.00333 -0.00228 0.00464 0.00268 + 39 5 H 1S -0.03409 0.06734 0.03858 0.13580 -0.07840 + 40 2S -0.00304 0.00807 0.00337 0.05931 -0.03424 + 41 3PX 0.00414 -0.00746 -0.00441 -0.00433 0.00573 + 42 3PY -0.00239 0.00431 0.00255 0.00573 0.00229 + 43 3PZ 0.00175 -0.00333 -0.00228 -0.00464 0.00268 + 44 6 H 1S 0.00460 -0.01242 -0.00858 0.00000 0.01201 + 45 2S 0.00282 -0.00622 -0.00506 0.00000 0.01943 + 46 3PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 47 3PY 0.00017 -0.00065 -0.00040 0.00000 -0.00074 + 48 3PZ -0.00041 0.00091 0.00085 0.00000 0.00055 + 49 7 H 1S 0.00460 -0.01242 -0.00858 0.01041 -0.00601 + 50 2S 0.00282 -0.00622 -0.00506 0.01682 -0.00971 + 51 3PX 0.00015 -0.00056 -0.00035 -0.00063 0.00020 + 52 3PY -0.00009 0.00032 0.00020 0.00020 -0.00040 + 53 3PZ -0.00041 0.00091 0.00085 0.00047 -0.00027 + 54 8 H 1S 0.00460 -0.01242 -0.00858 -0.01041 -0.00601 + 55 2S 0.00282 -0.00622 -0.00506 -0.01682 -0.00971 + 56 3PX -0.00015 0.00056 0.00035 -0.00063 -0.00020 + 57 3PY -0.00009 0.00032 0.00020 -0.00020 -0.00040 + 58 3PZ -0.00041 0.00091 0.00085 -0.00047 -0.00027 + 6 7 8 9 10 + 6 4PZ 0.18204 + 7 5PX 0.00000 0.03948 + 8 5PY 0.00000 0.00000 0.03948 + 9 5PZ 0.08622 0.00000 0.00000 0.04088 + 10 6D 0 -0.01403 0.00000 0.00000 -0.00657 0.00123 + 11 6D+1 0.00000 0.00359 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00359 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00450 0.00000 0.00000 + 14 6D-2 0.00000 -0.00450 0.00000 0.00000 0.00000 + 15 2 C 1S 0.03053 0.00000 0.00000 0.01253 -0.00468 + 16 2S -0.06574 0.00000 0.00000 -0.02945 0.00915 + 17 3S -0.05169 0.00000 0.00000 -0.02338 0.00649 + 18 4PX 0.00000 -0.00286 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00286 0.00000 0.00000 + 20 4PZ -0.15253 0.00000 0.00000 -0.07226 0.01050 + 21 5PX 0.00000 -0.00298 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00298 0.00000 0.00000 + 23 5PZ -0.07226 0.00000 0.00000 -0.03428 0.00491 + 24 6D 0 -0.01050 0.00000 0.00000 -0.00491 0.00081 + 25 6D+1 0.00000 0.00419 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00419 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00105 0.00000 0.00000 + 28 6D-2 0.00000 -0.00105 0.00000 0.00000 0.00000 + 29 3 H 1S 0.05682 0.00000 0.07355 0.02775 -0.00358 + 30 2S 0.02471 0.00000 0.03240 0.01184 -0.00175 + 31 3PX 0.00000 0.00262 0.00000 0.00000 0.00000 + 32 3PY -0.00520 0.00000 -0.00356 -0.00257 0.00029 + 33 3PZ 0.00257 0.00000 -0.00251 0.00118 -0.00022 + 34 4 H 1S 0.05682 -0.06370 -0.03677 0.02775 -0.00358 + 35 2S 0.02471 -0.02806 -0.01620 0.01184 -0.00175 + 36 3PX 0.00450 -0.00201 -0.00268 0.00223 -0.00025 + 37 3PY 0.00260 -0.00268 0.00108 0.00129 -0.00015 + 38 3PZ 0.00257 0.00218 0.00126 0.00118 -0.00022 + 39 5 H 1S 0.05682 0.06370 -0.03677 0.02775 -0.00358 + 40 2S 0.02471 0.02806 -0.01620 0.01184 -0.00175 + 41 3PX -0.00450 -0.00201 0.00268 -0.00223 0.00025 + 42 3PY 0.00260 0.00268 0.00108 0.00129 -0.00015 + 43 3PZ 0.00257 -0.00218 0.00126 0.00118 -0.00022 + 44 6 H 1S 0.01773 0.00000 0.00866 0.00926 0.00109 + 45 2S 0.01772 0.00000 0.01041 0.00853 -0.00091 + 46 3PX 0.00000 -0.00024 0.00000 0.00000 0.00000 + 47 3PY 0.00065 0.00000 -0.00020 0.00042 0.00025 + 48 3PZ -0.00376 0.00000 0.00036 -0.00174 0.00036 + 49 7 H 1S 0.01773 0.00750 -0.00433 0.00926 0.00109 + 50 2S 0.01772 0.00902 -0.00521 0.00853 -0.00091 + 51 3PX 0.00057 -0.00021 -0.00002 0.00037 0.00022 + 52 3PY -0.00033 -0.00002 -0.00023 -0.00021 -0.00013 + 53 3PZ -0.00376 0.00031 -0.00018 -0.00174 0.00036 + 54 8 H 1S 0.01773 -0.00750 -0.00433 0.00926 0.00109 + 55 2S 0.01772 -0.00902 -0.00521 0.00853 -0.00091 + 56 3PX -0.00057 -0.00021 0.00002 -0.00037 -0.00022 + 57 3PY -0.00033 0.00002 -0.00023 -0.00021 -0.00013 + 58 3PZ -0.00376 -0.00031 -0.00018 -0.00174 0.00036 + 11 12 13 14 15 + 11 6D+1 0.00072 + 12 6D-1 0.00000 0.00072 + 13 6D+2 0.00000 -0.00048 0.00053 + 14 6D-2 -0.00048 0.00000 0.00000 0.00053 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02946 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.05095 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05342 + 18 4PX -0.00866 0.00000 0.00000 0.00186 0.00000 + 19 4PY 0.00000 -0.00866 0.00186 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00145 + 21 5PX -0.00419 0.00000 0.00000 0.00105 0.00000 + 22 5PY 0.00000 -0.00419 0.00105 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00049 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00114 + 25 6D+1 0.00071 0.00000 0.00000 -0.00054 0.00000 + 26 6D-1 0.00000 0.00071 -0.00054 0.00000 0.00000 + 27 6D+2 0.00000 -0.00054 0.00020 0.00000 0.00000 + 28 6D-2 -0.00054 0.00000 0.00000 0.00020 0.00000 + 29 3 H 1S 0.00000 0.00701 -0.00844 0.00000 0.00460 + 30 2S 0.00000 0.00375 -0.00384 0.00000 0.00282 + 31 3PX 0.00024 0.00000 0.00000 -0.00030 0.00000 + 32 3PY 0.00000 -0.00028 0.00040 0.00000 -0.00017 + 33 3PZ 0.00000 -0.00025 0.00029 0.00000 0.00041 + 34 4 H 1S -0.00607 -0.00350 0.00422 0.00731 0.00460 + 35 2S -0.00324 -0.00187 0.00192 0.00332 0.00282 + 36 3PX -0.00015 -0.00023 0.00030 0.00022 0.00015 + 37 3PY -0.00023 0.00011 -0.00013 0.00030 0.00009 + 38 3PZ 0.00021 0.00012 -0.00014 -0.00025 0.00041 + 39 5 H 1S 0.00607 -0.00350 0.00422 -0.00731 0.00460 + 40 2S 0.00324 -0.00187 0.00192 -0.00332 0.00282 + 41 3PX -0.00015 0.00023 -0.00030 0.00022 -0.00015 + 42 3PY 0.00023 0.00011 -0.00013 -0.00030 0.00009 + 43 3PZ -0.00021 0.00012 -0.00014 0.00025 0.00041 + 44 6 H 1S 0.00000 0.00807 -0.00231 0.00000 -0.03409 + 45 2S 0.00000 0.00411 -0.00176 0.00000 -0.00304 + 46 3PX -0.00028 0.00000 0.00000 0.00008 0.00000 + 47 3PY 0.00000 0.00034 -0.00004 0.00000 -0.00479 + 48 3PZ 0.00000 0.00028 -0.00009 0.00000 -0.00175 + 49 7 H 1S 0.00699 -0.00404 0.00116 -0.00200 -0.03409 + 50 2S 0.00356 -0.00205 0.00088 -0.00153 -0.00304 + 51 3PX 0.00018 -0.00027 0.00005 -0.00001 -0.00414 + 52 3PY -0.00027 -0.00013 0.00005 0.00005 0.00239 + 53 3PZ 0.00024 -0.00014 0.00004 -0.00007 -0.00175 + 54 8 H 1S -0.00699 -0.00404 0.00116 0.00200 -0.03409 + 55 2S -0.00356 -0.00205 0.00088 0.00153 -0.00304 + 56 3PX 0.00018 0.00027 -0.00005 -0.00001 0.00414 + 57 3PY 0.00027 -0.00013 0.00005 -0.00005 0.00239 + 58 3PZ -0.00024 -0.00014 0.00004 0.00007 -0.00175 + 16 17 18 19 20 + 16 2S 0.13947 + 17 3S 0.08803 0.05689 + 18 4PX 0.00000 0.00000 0.18039 + 19 4PY 0.00000 0.00000 0.00000 0.18039 + 20 4PZ 0.00554 0.01610 0.00000 0.00000 0.18204 + 21 5PX 0.00000 0.00000 0.08432 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.08432 0.00000 + 23 5PZ 0.00094 0.00657 0.00000 0.00000 0.08622 + 24 6D 0 0.00196 0.00224 0.00000 0.00000 0.01403 + 25 6D+1 0.00000 0.00000 -0.00732 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00732 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00955 0.00000 + 28 6D-2 0.00000 0.00000 0.00955 0.00000 0.00000 + 29 3 H 1S -0.01242 -0.00858 0.00000 -0.01201 -0.01773 + 30 2S -0.00622 -0.00506 0.00000 -0.01943 -0.01772 + 31 3PX 0.00000 0.00000 -0.00029 0.00000 0.00000 + 32 3PY 0.00065 0.00040 0.00000 -0.00074 0.00065 + 33 3PZ -0.00091 -0.00085 0.00000 0.00055 -0.00376 + 34 4 H 1S -0.01242 -0.00858 0.01041 0.00601 -0.01773 + 35 2S -0.00622 -0.00506 0.01682 0.00971 -0.01772 + 36 3PX -0.00056 -0.00035 -0.00063 -0.00020 -0.00057 + 37 3PY -0.00032 -0.00020 -0.00020 -0.00040 -0.00033 + 38 3PZ -0.00091 -0.00085 -0.00047 -0.00027 -0.00376 + 39 5 H 1S -0.01242 -0.00858 -0.01041 0.00601 -0.01773 + 40 2S -0.00622 -0.00506 -0.01682 0.00971 -0.01772 + 41 3PX 0.00056 0.00035 -0.00063 0.00020 0.00057 + 42 3PY -0.00032 -0.00020 0.00020 -0.00040 -0.00033 + 43 3PZ -0.00091 -0.00085 0.00047 -0.00027 -0.00376 + 44 6 H 1S 0.06734 0.03858 0.00000 -0.15680 -0.05682 + 45 2S 0.00807 0.00337 0.00000 -0.06849 -0.02471 + 46 3PX 0.00000 0.00000 0.00559 0.00000 0.00000 + 47 3PY 0.00862 0.00509 0.00000 -0.00764 -0.00520 + 48 3PZ 0.00333 0.00228 0.00000 -0.00535 0.00257 + 49 7 H 1S 0.06734 0.03858 -0.13580 0.07840 -0.05682 + 50 2S 0.00807 0.00337 -0.05931 0.03424 -0.02471 + 51 3PX 0.00746 0.00441 -0.00433 0.00573 -0.00450 + 52 3PY -0.00431 -0.00255 0.00573 0.00229 0.00260 + 53 3PZ 0.00333 0.00228 -0.00464 0.00268 0.00257 + 54 8 H 1S 0.06734 0.03858 0.13580 0.07840 -0.05682 + 55 2S 0.00807 0.00337 0.05931 0.03424 -0.02471 + 56 3PX -0.00746 -0.00441 -0.00433 -0.00573 0.00450 + 57 3PY -0.00431 -0.00255 -0.00573 0.00229 0.00260 + 58 3PZ 0.00333 0.00228 0.00464 0.00268 0.00257 + 21 22 23 24 25 + 21 5PX 0.03948 + 22 5PY 0.00000 0.03948 + 23 5PZ 0.00000 0.00000 0.04088 + 24 6D 0 0.00000 0.00000 0.00657 0.00123 + 25 6D+1 -0.00359 0.00000 0.00000 0.00000 0.00072 + 26 6D-1 0.00000 -0.00359 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00450 0.00000 0.00000 0.00000 + 28 6D-2 0.00450 0.00000 0.00000 0.00000 -0.00048 + 29 3 H 1S 0.00000 -0.00866 -0.00926 0.00109 0.00000 + 30 2S 0.00000 -0.01041 -0.00853 -0.00091 0.00000 + 31 3PX -0.00024 0.00000 0.00000 0.00000 0.00028 + 32 3PY 0.00000 -0.00020 0.00042 -0.00025 0.00000 + 33 3PZ 0.00000 0.00036 -0.00174 -0.00036 0.00000 + 34 4 H 1S 0.00750 0.00433 -0.00926 0.00109 -0.00699 + 35 2S 0.00902 0.00521 -0.00853 -0.00091 -0.00356 + 36 3PX -0.00021 0.00002 -0.00037 0.00022 -0.00018 + 37 3PY 0.00002 -0.00023 -0.00021 0.00013 -0.00027 + 38 3PZ -0.00031 -0.00018 -0.00174 -0.00036 0.00024 + 39 5 H 1S -0.00750 0.00433 -0.00926 0.00109 0.00699 + 40 2S -0.00902 0.00521 -0.00853 -0.00091 0.00356 + 41 3PX -0.00021 -0.00002 0.00037 -0.00022 -0.00018 + 42 3PY -0.00002 -0.00023 -0.00021 0.00013 0.00027 + 43 3PZ 0.00031 -0.00018 -0.00174 -0.00036 -0.00024 + 44 6 H 1S 0.00000 -0.07355 -0.02775 -0.00358 0.00000 + 45 2S 0.00000 -0.03240 -0.01184 -0.00175 0.00000 + 46 3PX 0.00262 0.00000 0.00000 0.00000 -0.00024 + 47 3PY 0.00000 -0.00356 -0.00257 -0.00029 0.00000 + 48 3PZ 0.00000 -0.00251 0.00118 0.00022 0.00000 + 49 7 H 1S -0.06370 0.03677 -0.02775 -0.00358 0.00607 + 50 2S -0.02806 0.01620 -0.01184 -0.00175 0.00324 + 51 3PX -0.00201 0.00268 -0.00223 -0.00025 0.00015 + 52 3PY 0.00268 0.00108 0.00129 0.00015 -0.00023 + 53 3PZ -0.00218 0.00126 0.00118 0.00022 0.00021 + 54 8 H 1S 0.06370 0.03677 -0.02775 -0.00358 -0.00607 + 55 2S 0.02806 0.01620 -0.01184 -0.00175 -0.00324 + 56 3PX -0.00201 -0.00268 0.00223 0.00025 0.00015 + 57 3PY -0.00268 0.00108 0.00129 0.00015 0.00023 + 58 3PZ 0.00218 0.00126 0.00118 0.00022 -0.00021 + 26 27 28 29 30 + 26 6D-1 0.00072 + 27 6D+2 -0.00048 0.00053 + 28 6D-2 0.00000 0.00000 0.00053 + 29 3 H 1S 0.00807 -0.00231 0.00000 0.18934 + 30 2S 0.00411 -0.00176 0.00000 0.07309 0.03215 + 31 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 32 3PY -0.00034 0.00004 0.00000 -0.01258 -0.00409 + 33 3PZ -0.00028 0.00009 0.00000 -0.00551 -0.00195 + 34 4 H 1S -0.00404 0.00116 0.00200 -0.01657 -0.01840 + 35 2S -0.00205 0.00088 0.00153 -0.01840 -0.01016 + 36 3PX -0.00027 0.00005 0.00001 0.00022 -0.00106 + 37 3PY 0.00013 -0.00005 0.00005 0.00501 0.00155 + 38 3PZ 0.00014 -0.00004 -0.00007 0.00154 0.00120 + 39 5 H 1S -0.00404 0.00116 -0.00200 -0.01657 -0.01840 + 40 2S -0.00205 0.00088 -0.00153 -0.01840 -0.01016 + 41 3PX 0.00027 -0.00005 0.00001 -0.00022 0.00106 + 42 3PY 0.00013 -0.00005 -0.00005 0.00501 0.00155 + 43 3PZ 0.00014 -0.00004 0.00007 0.00154 0.00120 + 44 6 H 1S 0.00701 -0.00844 0.00000 0.02221 0.02475 + 45 2S 0.00375 -0.00384 0.00000 0.02475 0.01725 + 46 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 + 47 3PY 0.00028 -0.00040 0.00000 -0.00012 0.00075 + 48 3PZ 0.00025 -0.00029 0.00000 0.00011 0.00037 + 49 7 H 1S -0.00350 0.00422 -0.00731 -0.01069 -0.00812 + 50 2S -0.00187 0.00192 -0.00332 -0.00812 -0.00520 + 51 3PX -0.00023 0.00030 -0.00022 -0.00028 -0.00040 + 52 3PY -0.00011 0.00013 0.00030 -0.00050 -0.00050 + 53 3PZ -0.00012 0.00014 -0.00025 -0.00119 -0.00083 + 54 8 H 1S -0.00350 0.00422 0.00731 -0.01069 -0.00812 + 55 2S -0.00187 0.00192 0.00332 -0.00812 -0.00520 + 56 3PX 0.00023 -0.00030 -0.00022 0.00028 0.00040 + 57 3PY -0.00011 0.00013 -0.00030 -0.00050 -0.00050 + 58 3PZ -0.00012 0.00014 0.00025 -0.00119 -0.00083 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00103 + 33 3PZ 0.00000 0.00036 0.00027 + 34 4 H 1S -0.00423 -0.00269 0.00154 0.18934 + 35 2S -0.00187 0.00015 0.00120 0.07309 0.03215 + 36 3PX -0.00013 -0.00037 0.00006 0.01090 0.00354 + 37 3PY -0.00018 -0.00045 -0.00013 0.00629 0.00205 + 38 3PZ 0.00014 0.00002 0.00003 -0.00551 -0.00195 + 39 5 H 1S 0.00423 -0.00269 0.00154 -0.01657 -0.01840 + 40 2S 0.00187 0.00015 0.00120 -0.01840 -0.01016 + 41 3PX -0.00013 0.00037 -0.00006 -0.00445 -0.00081 + 42 3PY 0.00018 -0.00045 -0.00013 -0.00232 -0.00169 + 43 3PZ -0.00014 0.00002 0.00003 0.00154 0.00120 + 44 6 H 1S 0.00000 0.00012 -0.00011 -0.01069 -0.00812 + 45 2S 0.00000 -0.00075 -0.00037 -0.00812 -0.00520 + 46 3PX -0.00002 0.00000 0.00000 0.00057 0.00063 + 47 3PY 0.00000 0.00006 0.00005 0.00001 -0.00009 + 48 3PZ 0.00000 0.00005 -0.00010 -0.00119 -0.00083 + 49 7 H 1S 0.00057 -0.00001 0.00119 -0.01069 -0.00812 + 50 2S 0.00063 0.00009 0.00083 -0.00812 -0.00520 + 51 3PX -0.00001 -0.00003 0.00006 0.00030 0.00024 + 52 3PY 0.00000 0.00001 -0.00001 0.00049 0.00059 + 53 3PZ 0.00002 0.00005 -0.00005 -0.00119 -0.00083 + 54 8 H 1S -0.00057 -0.00001 0.00119 0.02221 0.02475 + 55 2S -0.00063 0.00009 0.00083 0.02475 0.01725 + 56 3PX -0.00001 0.00003 -0.00006 0.00010 -0.00065 + 57 3PY 0.00000 0.00001 -0.00001 0.00006 -0.00038 + 58 3PZ -0.00002 0.00005 -0.00005 0.00011 0.00037 + 36 37 38 39 40 + 36 3PX 0.00082 + 37 3PY 0.00037 0.00039 + 38 3PZ -0.00031 -0.00018 0.00027 + 39 5 H 1S 0.00445 -0.00232 0.00154 0.18934 + 40 2S 0.00081 -0.00169 0.00120 0.07309 0.03215 + 41 3PX -0.00060 -0.00009 0.00009 -0.01090 -0.00354 + 42 3PY 0.00009 0.00002 0.00012 0.00629 0.00205 + 43 3PZ -0.00009 0.00012 0.00003 -0.00551 -0.00195 + 44 6 H 1S -0.00028 0.00050 0.00119 -0.01069 -0.00812 + 45 2S -0.00040 0.00050 0.00083 -0.00812 -0.00520 + 46 3PX -0.00001 0.00000 -0.00002 -0.00057 -0.00063 + 47 3PY 0.00003 0.00001 0.00005 0.00001 -0.00009 + 48 3PZ -0.00006 -0.00001 -0.00005 -0.00119 -0.00083 + 49 7 H 1S 0.00030 -0.00049 0.00119 0.02221 0.02475 + 50 2S 0.00024 -0.00059 0.00083 0.02475 0.01725 + 51 3PX 0.00002 0.00001 0.00003 -0.00010 0.00065 + 52 3PY -0.00001 -0.00002 -0.00005 0.00006 -0.00038 + 53 3PZ -0.00003 -0.00005 -0.00005 0.00011 0.00037 + 54 8 H 1S -0.00010 -0.00006 -0.00011 -0.01069 -0.00812 + 55 2S 0.00065 0.00038 -0.00037 -0.00812 -0.00520 + 56 3PX 0.00004 0.00003 -0.00004 -0.00030 -0.00024 + 57 3PY 0.00003 0.00000 -0.00002 0.00049 0.00059 + 58 3PZ -0.00004 -0.00002 -0.00010 -0.00119 -0.00083 + 41 42 43 44 45 + 41 3PX 0.00082 + 42 3PY -0.00037 0.00039 + 43 3PZ 0.00031 -0.00018 0.00027 + 44 6 H 1S 0.00028 0.00050 0.00119 0.18934 + 45 2S 0.00040 0.00050 0.00083 0.07309 0.03215 + 46 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 + 47 3PY -0.00003 0.00001 0.00005 0.01258 0.00409 + 48 3PZ 0.00006 -0.00001 -0.00005 0.00551 0.00195 + 49 7 H 1S 0.00010 -0.00006 -0.00011 -0.01657 -0.01840 + 50 2S -0.00065 0.00038 -0.00037 -0.01840 -0.01016 + 51 3PX 0.00004 -0.00003 0.00004 0.00022 -0.00106 + 52 3PY -0.00003 0.00000 -0.00002 -0.00501 -0.00155 + 53 3PZ 0.00004 -0.00002 -0.00010 -0.00154 -0.00120 + 54 8 H 1S -0.00030 -0.00049 0.00119 -0.01657 -0.01840 + 55 2S -0.00024 -0.00059 0.00083 -0.01840 -0.01016 + 56 3PX 0.00002 -0.00001 -0.00003 -0.00022 0.00106 + 57 3PY 0.00001 -0.00002 -0.00005 -0.00501 -0.00155 + 58 3PZ 0.00003 -0.00005 -0.00005 -0.00154 -0.00120 + 46 47 48 49 50 + 46 3PX 0.00017 + 47 3PY 0.00000 0.00103 + 48 3PZ 0.00000 0.00036 0.00027 + 49 7 H 1S -0.00423 0.00269 -0.00154 0.18934 + 50 2S -0.00187 -0.00015 -0.00120 0.07309 0.03215 + 51 3PX -0.00013 0.00037 -0.00006 0.01090 0.00354 + 52 3PY 0.00018 -0.00045 -0.00013 -0.00629 -0.00205 + 53 3PZ -0.00014 0.00002 0.00003 0.00551 0.00195 + 54 8 H 1S 0.00423 0.00269 -0.00154 -0.01657 -0.01840 + 55 2S 0.00187 -0.00015 -0.00120 -0.01840 -0.01016 + 56 3PX -0.00013 -0.00037 0.00006 -0.00445 -0.00081 + 57 3PY -0.00018 -0.00045 -0.00013 0.00232 0.00169 + 58 3PZ 0.00014 0.00002 0.00003 -0.00154 -0.00120 + 51 52 53 54 55 + 51 3PX 0.00082 + 52 3PY -0.00037 0.00039 + 53 3PZ 0.00031 -0.00018 0.00027 + 54 8 H 1S 0.00445 0.00232 -0.00154 0.18934 + 55 2S 0.00081 0.00169 -0.00120 0.07309 0.03215 + 56 3PX -0.00060 0.00009 -0.00009 -0.01090 -0.00354 + 57 3PY -0.00009 0.00002 0.00012 -0.00629 -0.00205 + 58 3PZ 0.00009 0.00012 0.00003 0.00551 0.00195 + 56 57 58 + 56 3PX 0.00082 + 57 3PY 0.00037 0.00039 + 58 3PZ -0.00031 -0.00018 0.00027 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05893 + 2 2S -0.02101 0.27894 + 3 3S -0.01919 0.14092 0.11378 + 4 4PX 0.00000 0.00000 0.00000 0.36077 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36077 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08950 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08950 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00017 -0.00063 0.00000 0.00000 + 16 2S -0.00017 0.00426 0.00914 0.00000 0.00000 + 17 3S -0.00063 0.00914 0.01417 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00018 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00018 + 20 4PZ -0.00122 0.02560 0.02293 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00110 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00110 + 23 5PZ -0.00278 0.03024 0.02817 0.00000 0.00000 + 24 6D 0 -0.00053 0.00506 0.00189 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00316 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00316 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00352 0.04519 0.03527 0.00000 0.11436 + 30 2S -0.00054 0.00760 0.00494 0.00000 0.02670 + 31 3PX 0.00000 0.00000 0.00000 0.00245 0.00000 + 32 3PY -0.00087 0.00644 0.00232 0.00000 0.00502 + 33 3PZ -0.00012 0.00097 0.00041 0.00000 0.00230 + 34 4 H 1S -0.00352 0.04519 0.03527 0.08577 0.02859 + 35 2S -0.00054 0.00760 0.00494 0.02003 0.00668 + 36 3PX -0.00065 0.00483 0.00174 0.00166 0.00272 + 37 3PY -0.00022 0.00161 0.00058 0.00272 0.00038 + 38 3PZ -0.00012 0.00097 0.00041 0.00172 0.00057 + 39 5 H 1S -0.00352 0.04519 0.03527 0.08577 0.02859 + 40 2S -0.00054 0.00760 0.00494 0.02003 0.00668 + 41 3PX -0.00065 0.00483 0.00174 0.00166 0.00272 + 42 3PY -0.00022 0.00161 0.00058 0.00272 0.00038 + 43 3PZ -0.00012 0.00097 0.00041 0.00172 0.00057 + 44 6 H 1S 0.00000 -0.00038 -0.00170 0.00000 -0.00031 + 45 2S 0.00011 -0.00169 -0.00308 0.00000 -0.00209 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 -0.00001 -0.00003 0.00000 0.00001 + 48 3PZ 0.00000 0.00003 0.00014 0.00000 -0.00002 + 49 7 H 1S 0.00000 -0.00038 -0.00170 -0.00023 -0.00008 + 50 2S 0.00011 -0.00169 -0.00308 -0.00157 -0.00052 + 51 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 + 52 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 53 3PZ 0.00000 0.00003 0.00014 -0.00001 0.00000 + 54 8 H 1S 0.00000 -0.00038 -0.00170 -0.00023 -0.00008 + 55 2S 0.00011 -0.00169 -0.00308 -0.00157 -0.00052 + 56 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 + 57 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 58 3PZ 0.00000 0.00003 0.00014 -0.00001 0.00000 + 6 7 8 9 10 + 6 4PZ 0.36407 + 7 5PX 0.00000 0.07896 + 8 5PY 0.00000 0.00000 0.07896 + 9 5PZ 0.09153 0.00000 0.00000 0.08176 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00247 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00122 0.00000 0.00000 -0.00278 -0.00053 + 16 2S 0.02560 0.00000 0.00000 0.03024 0.00506 + 17 3S 0.02293 0.00000 0.00000 0.02817 0.00189 + 18 4PX 0.00000 -0.00110 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00110 0.00000 0.00000 + 20 4PZ 0.07987 0.00000 0.00000 0.02846 0.00629 + 21 5PX 0.00000 -0.00316 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00316 0.00000 0.00000 + 23 5PZ 0.02846 0.00000 0.00000 0.00975 -0.00001 + 24 6D 0 0.00629 0.00000 0.00000 -0.00001 0.00031 + 25 6D+1 0.00000 0.00177 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00177 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.01622 0.00000 0.07724 0.01141 0.00087 + 30 2S 0.00377 0.00000 0.03217 0.00460 0.00008 + 31 3PX 0.00000 0.00152 0.00000 0.00000 0.00000 + 32 3PY 0.00223 0.00000 -0.00014 0.00054 -0.00003 + 33 3PZ 0.00070 0.00000 0.00053 0.00059 -0.00012 + 34 4 H 1S 0.01622 0.05793 0.01931 0.01141 0.00087 + 35 2S 0.00377 0.02413 0.00804 0.00460 0.00008 + 36 3PX 0.00167 -0.00035 0.00063 0.00041 -0.00002 + 37 3PY 0.00056 0.00063 0.00048 0.00014 -0.00001 + 38 3PZ 0.00070 0.00040 0.00013 0.00059 -0.00012 + 39 5 H 1S 0.01622 0.05793 0.01931 0.01141 0.00087 + 40 2S 0.00377 0.02413 0.00804 0.00460 0.00008 + 41 3PX 0.00167 -0.00035 0.00063 0.00041 -0.00002 + 42 3PY 0.00056 0.00063 0.00048 0.00014 -0.00001 + 43 3PZ 0.00070 0.00040 0.00013 0.00059 -0.00012 + 44 6 H 1S -0.00086 0.00000 -0.00207 -0.00419 0.00008 + 45 2S -0.00361 0.00000 -0.00437 -0.00678 -0.00011 + 46 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 47 3PY -0.00002 0.00000 0.00000 -0.00009 0.00002 + 48 3PZ 0.00021 0.00000 -0.00007 0.00048 0.00003 + 49 7 H 1S -0.00086 -0.00155 -0.00052 -0.00419 0.00008 + 50 2S -0.00361 -0.00328 -0.00109 -0.00678 -0.00011 + 51 3PX -0.00002 -0.00001 0.00000 -0.00007 0.00001 + 52 3PY -0.00001 0.00000 -0.00002 -0.00002 0.00000 + 53 3PZ 0.00021 -0.00006 -0.00002 0.00048 0.00003 + 54 8 H 1S -0.00086 -0.00155 -0.00052 -0.00419 0.00008 + 55 2S -0.00361 -0.00328 -0.00109 -0.00678 -0.00011 + 56 3PX -0.00002 -0.00001 0.00000 -0.00007 0.00001 + 57 3PY -0.00001 0.00000 -0.00002 -0.00002 0.00000 + 58 3PZ 0.00021 -0.00006 -0.00002 0.00048 0.00003 + 11 12 13 14 15 + 11 6D+1 0.00144 + 12 6D-1 0.00000 0.00144 + 13 6D+2 0.00000 0.00000 0.00105 + 14 6D-2 0.00000 0.00000 0.00000 0.00105 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.05893 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02101 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01919 + 18 4PX 0.00316 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00316 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00177 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00177 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 -0.00051 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00051 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00004 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000 + 29 3 H 1S 0.00000 0.00332 0.00511 0.00000 0.00000 + 30 2S 0.00000 0.00035 0.00046 0.00000 0.00011 + 31 3PX 0.00008 0.00000 0.00000 -0.00025 0.00000 + 32 3PY 0.00000 0.00012 0.00005 0.00000 0.00000 + 33 3PZ 0.00000 -0.00013 0.00011 0.00000 0.00000 + 34 4 H 1S 0.00249 0.00083 0.00128 0.00384 0.00000 + 35 2S 0.00026 0.00009 0.00011 0.00034 0.00011 + 36 3PX 0.00004 0.00007 -0.00009 0.00007 0.00000 + 37 3PY 0.00007 0.00002 -0.00008 -0.00009 0.00000 + 38 3PZ -0.00010 -0.00003 0.00003 0.00008 0.00000 + 39 5 H 1S 0.00249 0.00083 0.00128 0.00384 0.00000 + 40 2S 0.00026 0.00009 0.00011 0.00034 0.00011 + 41 3PX 0.00004 0.00007 -0.00009 0.00007 0.00000 + 42 3PY 0.00007 0.00002 -0.00008 -0.00009 0.00000 + 43 3PZ -0.00010 -0.00003 0.00003 0.00008 0.00000 + 44 6 H 1S 0.00000 0.00063 0.00005 0.00000 -0.00352 + 45 2S 0.00000 0.00052 0.00006 0.00000 -0.00054 + 46 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00001 0.00000 0.00000 -0.00087 + 48 3PZ 0.00000 0.00003 0.00000 0.00000 -0.00012 + 49 7 H 1S 0.00048 0.00016 0.00001 0.00004 -0.00352 + 50 2S 0.00039 0.00013 0.00001 0.00004 -0.00054 + 51 3PX 0.00000 0.00001 0.00000 0.00000 -0.00065 + 52 3PY 0.00001 0.00000 0.00000 0.00000 -0.00022 + 53 3PZ 0.00002 0.00001 0.00000 0.00000 -0.00012 + 54 8 H 1S 0.00048 0.00016 0.00001 0.00004 -0.00352 + 55 2S 0.00039 0.00013 0.00001 0.00004 -0.00054 + 56 3PX 0.00000 0.00001 0.00000 0.00000 -0.00065 + 57 3PY 0.00001 0.00000 0.00000 0.00000 -0.00022 + 58 3PZ 0.00002 0.00001 0.00000 0.00000 -0.00012 + 16 17 18 19 20 + 16 2S 0.27894 + 17 3S 0.14092 0.11378 + 18 4PX 0.00000 0.00000 0.36077 + 19 4PY 0.00000 0.00000 0.00000 0.36077 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.36407 + 21 5PX 0.00000 0.00000 0.08950 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.08950 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.09153 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00038 -0.00170 0.00000 -0.00031 -0.00086 + 30 2S -0.00169 -0.00308 0.00000 -0.00209 -0.00361 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00001 -0.00003 0.00000 0.00001 -0.00002 + 33 3PZ 0.00003 0.00014 0.00000 -0.00002 0.00021 + 34 4 H 1S -0.00038 -0.00170 -0.00023 -0.00008 -0.00086 + 35 2S -0.00169 -0.00308 -0.00157 -0.00052 -0.00361 + 36 3PX -0.00001 -0.00003 0.00000 0.00000 -0.00002 + 37 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 38 3PZ 0.00003 0.00014 -0.00001 0.00000 0.00021 + 39 5 H 1S -0.00038 -0.00170 -0.00023 -0.00008 -0.00086 + 40 2S -0.00169 -0.00308 -0.00157 -0.00052 -0.00361 + 41 3PX -0.00001 -0.00003 0.00000 0.00000 -0.00002 + 42 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 43 3PZ 0.00003 0.00014 -0.00001 0.00000 0.00021 + 44 6 H 1S 0.04519 0.03527 0.00000 0.11436 0.01622 + 45 2S 0.00760 0.00494 0.00000 0.02670 0.00377 + 46 3PX 0.00000 0.00000 0.00245 0.00000 0.00000 + 47 3PY 0.00644 0.00232 0.00000 0.00502 0.00223 + 48 3PZ 0.00097 0.00041 0.00000 0.00230 0.00070 + 49 7 H 1S 0.04519 0.03527 0.08577 0.02859 0.01622 + 50 2S 0.00760 0.00494 0.02003 0.00668 0.00377 + 51 3PX 0.00483 0.00174 0.00166 0.00272 0.00167 + 52 3PY 0.00161 0.00058 0.00272 0.00038 0.00056 + 53 3PZ 0.00097 0.00041 0.00172 0.00057 0.00070 + 54 8 H 1S 0.04519 0.03527 0.08577 0.02859 0.01622 + 55 2S 0.00760 0.00494 0.02003 0.00668 0.00377 + 56 3PX 0.00483 0.00174 0.00166 0.00272 0.00167 + 57 3PY 0.00161 0.00058 0.00272 0.00038 0.00056 + 58 3PZ 0.00097 0.00041 0.00172 0.00057 0.00070 + 21 22 23 24 25 + 21 5PX 0.07896 + 22 5PY 0.00000 0.07896 + 23 5PZ 0.00000 0.00000 0.08176 + 24 6D 0 0.00000 0.00000 0.00000 0.00247 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00144 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00207 -0.00419 0.00008 0.00000 + 30 2S 0.00000 -0.00437 -0.00678 -0.00011 0.00000 + 31 3PX -0.00003 0.00000 0.00000 0.00000 0.00001 + 32 3PY 0.00000 0.00000 -0.00009 0.00002 0.00000 + 33 3PZ 0.00000 -0.00007 0.00048 0.00003 0.00000 + 34 4 H 1S -0.00155 -0.00052 -0.00419 0.00008 0.00048 + 35 2S -0.00328 -0.00109 -0.00678 -0.00011 0.00039 + 36 3PX -0.00001 0.00000 -0.00007 0.00001 0.00000 + 37 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00001 + 38 3PZ -0.00006 -0.00002 0.00048 0.00003 0.00002 + 39 5 H 1S -0.00155 -0.00052 -0.00419 0.00008 0.00048 + 40 2S -0.00328 -0.00109 -0.00678 -0.00011 0.00039 + 41 3PX -0.00001 0.00000 -0.00007 0.00001 0.00000 + 42 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00001 + 43 3PZ -0.00006 -0.00002 0.00048 0.00003 0.00002 + 44 6 H 1S 0.00000 0.07724 0.01141 0.00087 0.00000 + 45 2S 0.00000 0.03217 0.00460 0.00008 0.00000 + 46 3PX 0.00152 0.00000 0.00000 0.00000 0.00008 + 47 3PY 0.00000 -0.00014 0.00054 -0.00003 0.00000 + 48 3PZ 0.00000 0.00053 0.00059 -0.00012 0.00000 + 49 7 H 1S 0.05793 0.01931 0.01141 0.00087 0.00249 + 50 2S 0.02413 0.00804 0.00460 0.00008 0.00026 + 51 3PX -0.00035 0.00063 0.00041 -0.00002 0.00004 + 52 3PY 0.00063 0.00048 0.00014 -0.00001 0.00007 + 53 3PZ 0.00040 0.00013 0.00059 -0.00012 -0.00010 + 54 8 H 1S 0.05793 0.01931 0.01141 0.00087 0.00249 + 55 2S 0.02413 0.00804 0.00460 0.00008 0.00026 + 56 3PX -0.00035 0.00063 0.00041 -0.00002 0.00004 + 57 3PY 0.00063 0.00048 0.00014 -0.00001 0.00007 + 58 3PZ 0.00040 0.00013 0.00059 -0.00012 -0.00010 + 26 27 28 29 30 + 26 6D-1 0.00144 + 27 6D+2 0.00000 0.00105 + 28 6D-2 0.00000 0.00000 0.00105 + 29 3 H 1S 0.00063 0.00005 0.00000 0.37867 + 30 2S 0.00052 0.00006 0.00000 0.10012 0.06430 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00016 0.00001 0.00004 -0.00200 -0.00849 + 35 2S 0.00013 0.00001 0.00004 -0.00849 -0.01030 + 36 3PX 0.00001 0.00000 0.00000 0.00002 -0.00016 + 37 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 + 38 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00016 0.00001 0.00004 -0.00200 -0.00849 + 40 2S 0.00013 0.00001 0.00004 -0.00849 -0.01030 + 41 3PX 0.00001 0.00000 0.00000 0.00002 -0.00016 + 42 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 + 43 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00332 0.00511 0.00000 0.00001 0.00121 + 45 2S 0.00035 0.00046 0.00000 0.00121 0.00428 + 46 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 + 47 3PY 0.00012 0.00005 0.00000 0.00000 0.00002 + 48 3PZ -0.00013 0.00011 0.00000 0.00000 0.00001 + 49 7 H 1S 0.00083 0.00128 0.00384 -0.00009 -0.00117 + 50 2S 0.00009 0.00011 0.00034 -0.00117 -0.00255 + 51 3PX 0.00007 -0.00009 0.00007 0.00000 -0.00002 + 52 3PY 0.00002 -0.00008 -0.00009 0.00000 -0.00001 + 53 3PZ -0.00003 0.00003 0.00008 -0.00001 -0.00009 + 54 8 H 1S 0.00083 0.00128 0.00384 -0.00009 -0.00117 + 55 2S 0.00009 0.00011 0.00034 -0.00117 -0.00255 + 56 3PX 0.00007 -0.00009 0.00007 0.00000 -0.00002 + 57 3PY 0.00002 -0.00008 -0.00009 0.00000 -0.00001 + 58 3PZ -0.00003 0.00003 0.00008 -0.00001 -0.00009 + 31 32 33 34 35 + 31 3PX 0.00035 + 32 3PY 0.00000 0.00206 + 33 3PZ 0.00000 0.00000 0.00055 + 34 4 H 1S 0.00034 0.00037 0.00000 0.37867 + 35 2S 0.00028 -0.00004 0.00000 0.10012 0.06430 + 36 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 37 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00034 0.00037 0.00000 -0.00200 -0.00849 + 40 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030 + 41 3PX 0.00000 0.00004 0.00000 0.00071 0.00024 + 42 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00117 + 45 2S 0.00000 0.00002 0.00001 -0.00117 -0.00255 + 46 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 49 7 H 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00117 + 50 2S -0.00003 0.00000 -0.00009 -0.00117 -0.00255 + 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 53 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 54 8 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00121 + 55 2S -0.00003 0.00000 -0.00009 0.00121 0.00428 + 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 36 37 38 39 40 + 36 3PX 0.00163 + 37 3PY 0.00000 0.00078 + 38 3PZ 0.00000 0.00000 0.00055 + 39 5 H 1S 0.00071 0.00000 0.00000 0.37867 + 40 2S 0.00024 0.00000 0.00000 0.10012 0.06430 + 41 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 -0.00001 -0.00009 -0.00117 + 45 2S -0.00002 -0.00001 -0.00009 -0.00117 -0.00255 + 46 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 49 7 H 1S 0.00000 0.00000 -0.00001 0.00001 0.00121 + 50 2S 0.00000 -0.00003 -0.00009 0.00121 0.00428 + 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 52 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 54 8 H 1S 0.00000 0.00000 0.00000 -0.00009 -0.00117 + 55 2S 0.00002 0.00001 0.00001 -0.00117 -0.00255 + 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 + 58 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 + 41 42 43 44 45 + 41 3PX 0.00163 + 42 3PY 0.00000 0.00078 + 43 3PZ 0.00000 0.00000 0.00055 + 44 6 H 1S 0.00000 0.00000 -0.00001 0.37867 + 45 2S -0.00002 -0.00001 -0.00009 0.10012 0.06430 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 7 H 1S 0.00000 0.00000 0.00000 -0.00200 -0.00849 + 50 2S 0.00002 0.00001 0.00001 -0.00849 -0.01030 + 51 3PX 0.00000 0.00000 0.00000 0.00002 -0.00016 + 52 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 + 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 8 H 1S 0.00000 0.00000 -0.00001 -0.00200 -0.00849 + 55 2S 0.00000 -0.00003 -0.00009 -0.00849 -0.01030 + 56 3PX 0.00000 0.00000 0.00000 0.00002 -0.00016 + 57 3PY 0.00000 0.00000 0.00000 0.00070 0.00040 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 3PX 0.00035 + 47 3PY 0.00000 0.00206 + 48 3PZ 0.00000 0.00000 0.00055 + 49 7 H 1S 0.00034 0.00037 0.00000 0.37867 + 50 2S 0.00028 -0.00004 0.00000 0.10012 0.06430 + 51 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 52 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 8 H 1S 0.00034 0.00037 0.00000 -0.00200 -0.00849 + 55 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030 + 56 3PX 0.00000 0.00004 0.00000 0.00071 0.00024 + 57 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 3PX 0.00163 + 52 3PY 0.00000 0.00078 + 53 3PZ 0.00000 0.00000 0.00055 + 54 8 H 1S 0.00071 0.00000 0.00000 0.37867 + 55 2S 0.00024 0.00000 0.00000 0.10012 0.06430 + 56 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 + 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 + 56 3PX 0.00163 + 57 3PY 0.00000 0.00078 + 58 3PZ 0.00000 0.00000 0.00055 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99857 0.99929 0.99929 0.00000 + 2 2S 0.64745 0.32373 0.32373 0.00000 + 3 3S 0.42595 0.21298 0.21298 0.00000 + 4 4PX 0.67515 0.33757 0.33757 0.00000 + 5 4PY 0.67515 0.33757 0.33757 0.00000 + 6 4PZ 0.67341 0.33671 0.33671 0.00000 + 7 5PX 0.32313 0.16156 0.16156 0.00000 + 8 5PY 0.32313 0.16156 0.16156 0.00000 + 9 5PZ 0.28681 0.14340 0.14340 0.00000 + 10 6D 0 0.01797 0.00898 0.00898 0.00000 + 11 6D+1 0.01327 0.00664 0.00664 0.00000 + 12 6D-1 0.01327 0.00664 0.00664 0.00000 + 13 6D+2 0.00948 0.00474 0.00474 0.00000 + 14 6D-2 0.00948 0.00474 0.00474 0.00000 + 15 2 C 1S 1.99857 0.99929 0.99929 0.00000 + 16 2S 0.64745 0.32373 0.32373 0.00000 + 17 3S 0.42595 0.21298 0.21298 0.00000 + 18 4PX 0.67515 0.33757 0.33757 0.00000 + 19 4PY 0.67515 0.33757 0.33757 0.00000 + 20 4PZ 0.67341 0.33671 0.33671 0.00000 + 21 5PX 0.32313 0.16156 0.16156 0.00000 + 22 5PY 0.32313 0.16156 0.16156 0.00000 + 23 5PZ 0.28681 0.14340 0.14340 0.00000 + 24 6D 0 0.01797 0.00898 0.00898 0.00000 + 25 6D+1 0.01327 0.00664 0.00664 0.00000 + 26 6D-1 0.01327 0.00664 0.00664 0.00000 + 27 6D+2 0.00948 0.00474 0.00474 0.00000 + 28 6D-2 0.00948 0.00474 0.00474 0.00000 + 29 3 H 1S 0.75466 0.37733 0.37733 0.00000 + 30 2S 0.18426 0.09213 0.09213 0.00000 + 31 3PX 0.00536 0.00268 0.00268 0.00000 + 32 3PY 0.01856 0.00928 0.00928 0.00000 + 33 3PZ 0.00641 0.00321 0.00321 0.00000 + 34 4 H 1S 0.75466 0.37733 0.37733 0.00000 + 35 2S 0.18426 0.09213 0.09213 0.00000 + 36 3PX 0.01526 0.00763 0.00763 0.00000 + 37 3PY 0.00866 0.00433 0.00433 0.00000 + 38 3PZ 0.00641 0.00321 0.00321 0.00000 + 39 5 H 1S 0.75466 0.37733 0.37733 0.00000 + 40 2S 0.18426 0.09213 0.09213 0.00000 + 41 3PX 0.01526 0.00763 0.00763 0.00000 + 42 3PY 0.00866 0.00433 0.00433 0.00000 + 43 3PZ 0.00641 0.00321 0.00321 0.00000 + 44 6 H 1S 0.75466 0.37733 0.37733 0.00000 + 45 2S 0.18426 0.09213 0.09213 0.00000 + 46 3PX 0.00536 0.00268 0.00268 0.00000 + 47 3PY 0.01856 0.00928 0.00928 0.00000 + 48 3PZ 0.00641 0.00321 0.00321 0.00000 + 49 7 H 1S 0.75466 0.37733 0.37733 0.00000 + 50 2S 0.18426 0.09213 0.09213 0.00000 + 51 3PX 0.01526 0.00763 0.00763 0.00000 + 52 3PY 0.00866 0.00433 0.00433 0.00000 + 53 3PZ 0.00641 0.00321 0.00321 0.00000 + 54 8 H 1S 0.75466 0.37733 0.37733 0.00000 + 55 2S 0.18426 0.09213 0.09213 0.00000 + 56 3PX 0.01526 0.00763 0.00763 0.00000 + 57 3PY 0.00866 0.00433 0.00433 0.00000 + 58 3PZ 0.00641 0.00321 0.00321 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.526884 0.421682 0.410314 0.410314 0.410314 -0.029097 + 2 C 0.421682 4.526884 -0.029097 -0.029097 -0.029097 0.410314 + 3 H 0.410314 -0.029097 0.646171 -0.027215 -0.027215 0.006794 + 4 H 0.410314 -0.029097 -0.027215 0.646171 -0.027215 -0.005245 + 5 H 0.410314 -0.029097 -0.027215 -0.027215 0.646171 -0.005245 + 6 H -0.029097 0.410314 0.006794 -0.005245 -0.005245 0.646171 + 7 H -0.029097 0.410314 -0.005245 -0.005245 0.006794 -0.027215 + 8 H -0.029097 0.410314 -0.005245 0.006794 -0.005245 -0.027215 + 7 8 + 1 C -0.029097 -0.029097 + 2 C 0.410314 0.410314 + 3 H -0.005245 -0.005245 + 4 H -0.005245 0.006794 + 5 H 0.006794 -0.005245 + 6 H -0.027215 -0.027215 + 7 H 0.646171 -0.027215 + 8 H -0.027215 0.646171 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.092216 0.000000 + 2 C -0.092216 0.000000 + 3 H 0.030739 0.000000 + 4 H 0.030739 0.000000 + 5 H 0.030739 0.000000 + 6 H 0.030739 0.000000 + 7 H 0.030739 0.000000 + 8 H 0.030739 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 110.1839 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9290 YY= -14.9290 ZZ= -15.6034 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2248 YY= 0.2248 ZZ= -0.4496 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -29.2479 YYYY= -29.2479 ZZZZ= -94.6795 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2699 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.7493 XXZZ= -19.6303 YYZZ= -19.6303 + XXYZ= -1.2699 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.214222410300D+01 E-N=-2.679078266667D+02 KE= 7.907514686800D+01 + Symmetry AG KE= 3.901641256076D+01 + Symmetry BG KE= 2.025801368248D+00 + Symmetry AU KE= 1.757642513969D+00 + Symmetry BU KE= 3.627529042502D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.220238 16.024516 + 2 (A2U)--O -11.219657 16.029672 + 3 (A1G)--O -1.015997 1.278569 + 4 (A2U)--O -0.840645 1.229152 + 5 (EU)--O -0.593532 0.878821 + 6 (EU)--O -0.593532 0.878821 + 7 (A1G)--O -0.508284 1.192221 + 8 (EG)--O -0.484453 1.012901 + 9 (EG)--O -0.484453 1.012901 + 10 (A1G)--V 0.186378 0.585029 + 11 (A2U)--V 0.234986 0.712469 + 12 (EU)--V 0.254871 0.579855 + 13 (EU)--V 0.254871 0.579855 + 14 (EG)--V 0.285635 0.575227 + 15 (EG)--V 0.285635 0.575227 + 16 (A2U)--V 0.397503 1.013654 + 17 (EU)--V 0.590416 1.216330 + 18 (EU)--V 0.590416 1.216330 + 19 (A1G)--V 0.609212 1.287519 + 20 (EG)--V 0.691752 1.219698 + 21 (EG)--V 0.691752 1.219698 + 22 (A2U)--V 0.843751 2.502553 + 23 (EU)--V 0.891223 2.021793 + 24 (EU)--V 0.891223 2.021793 + 25 (EG)--V 0.893543 2.160213 + 26 (EG)--V 0.893543 2.160213 + 27 (A1G)--V 0.915049 2.181937 + 28 (A2U)--V 0.954250 2.249901 + 29 (EU)--V 1.126330 1.652760 + 30 (EU)--V 1.126330 1.652760 + 31 (A1G)--V 1.226684 1.900891 + 32 (EG)--V 1.460874 1.911006 + 33 (EG)--V 1.460874 1.911006 + 34 (A2U)--V 1.559934 2.148964 + 35 (A1U)--V 1.692286 2.041444 + 36 (A2G)--V 1.700950 2.049702 + 37 (A1G)--V 1.875170 2.658100 + 38 (EG)--V 1.880638 2.453770 + 39 (EG)--V 1.880638 2.453770 + 40 (EU)--V 1.928490 2.393507 + 41 (EU)--V 1.928490 2.393507 + 42 (EU)--V 1.949607 2.425201 + 43 (EU)--V 1.949607 2.425201 + 44 (A2U)--V 1.958648 2.874324 + 45 (EG)--V 2.084211 2.571191 + 46 (EG)--V 2.084211 2.571191 + 47 (A2U)--V 2.325358 3.125054 + 48 (A1G)--V 2.330687 2.810443 + 49 (EU)--V 2.444949 3.070522 + 50 (EU)--V 2.444949 3.070522 + 51 (EG)--V 2.544872 3.466394 + 52 (EG)--V 2.544872 3.466394 + 53 (A2U)--V 2.751401 4.187966 + 54 (A1G)--V 2.764856 4.130216 + 55 (EG)--V 2.877701 3.992895 + 56 (EG)--V 2.877701 3.992895 + 57 (EU)--V 2.941880 4.518475 + 58 (EU)--V 2.941880 4.518475 + Total kinetic energy from orbitals= 7.907514686800D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H6\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1 + .09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.09 + 484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H + ,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-1 + 20.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2349063\MP2=-79.537 + 2367\MP3=-79.5695698\PUHF=-79.2349063\PMP2-0=-79.5372367\MP4SDQ=-79.57 + 37416\CCSD=-79.5743165\CCSD(T)=-79.5826273\RMSD=6.730e-09\PG=D03D [C3( + C1.C1),3SGD(H2)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 0 days 0 hours 1 minutes 21.5 seconds. + File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:37 2019. diff --git a/Ref/Molecules/g09/VDZ/C2H6.xyz b/Ref/Molecules/g09/VDZ/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/Ref/Molecules/g09/VDZ/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/Ref/Molecules/g09/VDZ/CH.inp b/Ref/Molecules/g09/VDZ/CH.inp new file mode 100644 index 0000000..183ee7e --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/Ref/Molecules/g09/VDZ/CH.out b/Ref/Molecules/g09/VDZ/CH.out new file mode 100644 index 0000000..4fda20c --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH.out @@ -0,0 +1,939 @@ + Entering Gaussian System, Link 0=g09 + Input=CH.inp + Output=CH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39841.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39842. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 RCH + Variables: + RCH 1.13063 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 1 + AtmWgt= 12.0000000 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.130626 + --------------------------------------------------------------------- + Stoichiometry CH(2) + Framework group C*V[C*(HC)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.161518 + 2 1 0 0.000000 0.000000 -0.969108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 + Leave Link 202 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.305224793630 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.831348761781 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.831348761781 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 4 alpha electrons 3 beta electrons + nuclear repulsion energy 2.8082347012 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 7.81D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.2079523762217 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + Leave Link 401 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.2633207029640 + DIIS: error= 3.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02 + ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 + IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.170 Goal= None Shift= 0.000 + GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: -0.108D+01 0.208D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.904D+00 0.190D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F + DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 + Coeff-Com: -0.150D+00 0.253D+00 0.897D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.149D+00 0.250D+00 0.898D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F + DIIS: error= 2.58D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04 + ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 + Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F + DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05 + ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00 + Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01 + Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F + DIIS: error= 1.67D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06 + ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00 + Coeff: 0.130D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01 + Coeff-Com: -0.239D+00 0.119D+01 + Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01 + Coeff: -0.239D+00 0.119D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02 + Coeff-Com: 0.340D-01-0.272D+00 0.124D+01 + Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02 + Coeff: 0.340D-01-0.272D+00 0.124D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08 + + SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles + NFock= 9 Conv=0.83D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 3.83D-05 + Largest valence mixing into a core orbital is 1.61D-04 + Largest core mixing into a valence orbital is 5.75D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 4 NBE= 3 NFC= 1 NFV= 0 + NROrb= 18 NOA= 3 NOB= 2 NVA= 15 NVB= 16 + Singles contribution to E2= -0.2511834218D-02 + Leave Link 801 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 33383986 + LASXX= 1930 LTotXX= 1930 LenRXX= 1930 + LTotAB= 2496 MaxLAS= 11340 LenRXY= 11340 + NonZer= 12636 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 734166 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33383986 + LASXX= 1396 LTotXX= 1396 LenRXX= 7560 + LTotAB= 1251 MaxLAS= 7560 LenRXY= 1251 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729707 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3384812786D-02 E2= -0.9159144582D-02 + alpha-beta T2 = 0.2716232471D-01 E2= -0.6942699736D-01 + beta-beta T2 = 0.8825192226D-03 E2= -0.2405493941D-02 + ANorm= 0.1016273435D+01 + E2 = -0.8350347010D-01 EUMP2 = -0.38352193373231D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38352193373D+02 + Leave Link 804 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.20549040D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1389007D-02 conv= 1.00D-05. + RLE energy= -0.0820112097 + E3= -0.19031440D-01 EROMP3= -0.38371224814D+02 + E4(SDQ)= -0.44303053D-02 ROMP4(SDQ)= -0.38375655119D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.81982577E-01 E(Corr)= -38.350672480 + NORM(A)= 0.10156150D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.3744487D-01 conv= 1.00D-05. + RLE energy= -0.0836527388 + DE(Corr)= -0.10065575 E(CORR)= -38.369345652 Delta=-1.87D-02 + NORM(A)= 0.10163145D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2977907D-01 conv= 1.00D-05. + RLE energy= -0.0883276894 + DE(Corr)= -0.10110512 E(CORR)= -38.369795022 Delta=-4.49D-04 + NORM(A)= 0.10186756D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.0672213D-01 conv= 1.00D-05. + RLE energy= -0.1062995455 + DE(Corr)= -0.10261932 E(CORR)= -38.371309227 Delta=-1.51D-03 + NORM(A)= 0.10309114D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.6063613D-02 conv= 1.00D-05. + RLE energy= -0.1084381716 + DE(Corr)= -0.10838719 E(CORR)= -38.377077095 Delta=-5.77D-03 + NORM(A)= 0.10328072D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.0083213D-03 conv= 1.00D-05. + RLE energy= -0.1093313516 + DE(Corr)= -0.10905332 E(CORR)= -38.377743221 Delta=-6.66D-04 + NORM(A)= 0.10336733D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.0080006D-04 conv= 1.00D-05. + RLE energy= -0.1093547861 + DE(Corr)= -0.10934478 E(CORR)= -38.378034684 Delta=-2.91D-04 + NORM(A)= 0.10337083D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.8628068D-04 conv= 1.00D-05. + RLE energy= -0.1093508983 + DE(Corr)= -0.10935122 E(CORR)= -38.378041120 Delta=-6.44D-06 + NORM(A)= 0.10337084D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.6606079D-05 conv= 1.00D-05. + RLE energy= -0.1093508315 + DE(Corr)= -0.10935073 E(CORR)= -38.378040636 Delta= 4.84D-07 + NORM(A)= 0.10337091D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2721677D-05 conv= 1.00D-05. + RLE energy= -0.1093507758 + DE(Corr)= -0.10935080 E(CORR)= -38.378040702 Delta=-6.62D-08 + NORM(A)= 0.10337092D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.2539808D-06 conv= 1.00D-05. + RLE energy= -0.1093507560 + DE(Corr)= -0.10935078 E(CORR)= -38.378040681 Delta= 2.09D-08 + NORM(A)= 0.10337092D+01 + CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05 + Largest amplitude= 9.95D-02 + Time for triples= 0.84 seconds. + T4(CCSD)= -0.18692116D-02 + T5(CCSD)= -0.19561498D-05 + CCSD(T)= -0.38379911849D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:44 2019, MaxMem= 33554432 cpu: 2.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 + Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563 + Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085 + Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O V + Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889 + 1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000 + 2 2S 0.01492 0.40712 0.23475 0.00000 0.00000 + 3 3S -0.00432 0.37243 0.45730 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233 + 5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000 + 6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740 + 8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000 + 9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000 + 10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486 + 12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000 + 13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000 + 16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779 + 18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000 + 19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476 + 1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265 + 2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846 + 3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806 + 4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000 + 5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000 + 6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561 + 7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000 + 8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000 + 9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430 + 10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587 + 11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000 + 12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000 + 13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833 + 16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861 + 17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000 + 18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000 + 19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117 + 1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034 + 2 2S -1.63251 0.00000 0.00000 0.00000 0.00930 + 3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444 + 4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000 + 5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000 + 6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026 + 7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000 + 8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000 + 9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298 + 10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397 + 11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000 + 12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000 + 13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310 + 16 2S -1.79349 0.00000 0.00000 0.00000 0.01164 + 17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000 + 18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000 + 19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545 + 16 17 18 19 + V V V V + Eigenvalues -- 1.82447 1.99329 1.99480 2.64071 + 1 1 C 1S -0.02403 0.00000 0.00000 0.05648 + 2 2S -0.41230 0.00000 0.00000 -0.48850 + 3 3S 0.65430 0.00000 0.00000 -1.27934 + 4 4PX 0.00000 -0.10297 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.09612 0.00000 + 6 4PZ 0.18998 0.00000 0.00000 1.04759 + 7 5PX 0.00000 -0.22869 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.23031 0.00000 + 9 5PZ -0.59092 0.00000 0.00000 0.78989 + 10 6D 0 0.96270 0.00000 0.00000 -1.14463 + 11 6D+1 0.00000 0.87263 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.87206 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00203 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.83706 0.00000 0.00000 1.50839 + 16 2S -0.05181 0.00000 0.00000 0.82516 + 17 3PX 0.00000 1.04871 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.04929 0.00000 + 19 3PZ 0.41006 0.00000 0.00000 1.59731 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03978 + 2 2S -0.08419 0.22108 + 3 3S -0.12058 0.25891 0.34784 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241 + 6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31351 + 9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000 + 10 6D 0 0.00231 -0.00238 -0.01130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01801 + 13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000 + 16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287 + 19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.22880 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.23269 + 9 5PZ 0.13070 0.00000 0.00000 0.07711 + 10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000 + 13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624 + 16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000 + 19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00077 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989 + 16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329 + 16 17 18 19 + 16 2S 0.02905 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00039 + 19 3PZ 0.00344 0.00000 0.00000 0.00122 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03978 + 2 2S -0.08419 0.22108 + 3 3S -0.12058 0.25891 0.34784 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000 + 10 6D 0 0.00231 -0.00238 -0.01130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000 + 16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.22880 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.13070 0.00000 0.00000 0.07711 + 10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624 + 16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989 + 16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329 + 16 17 18 19 + 16 2S 0.02905 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00344 0.00000 0.00000 0.00122 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07957 + 2 2S -0.03471 0.44215 + 3 3S -0.04331 0.41447 0.69569 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16640 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00251 0.03651 -0.01700 0.00000 0.00000 + 16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257 + 19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.45760 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.23269 + 9 5PZ 0.13874 0.00000 0.00000 0.15422 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.13680 0.00000 0.00000 0.10663 0.01287 + 16 2S 0.03421 0.00000 0.00000 0.04980 0.00114 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000 + 19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00077 + 13 6D+2 0.00000 0.00000 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09181 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.05810 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00039 + 19 3PZ 0.00000 0.00000 0.00000 0.00244 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99918 0.99959 0.99959 0.00000 + 2 2S 0.85604 0.42802 0.42802 0.00000 + 3 3S 0.98217 0.49109 0.49109 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.59137 0.59137 0.00000 0.59137 + 6 4PZ 0.77472 0.38736 0.38736 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.40176 0.40176 0.00000 0.40176 + 9 5PZ 0.44969 0.22484 0.22484 0.00000 + 10 6D 0 0.01768 0.00884 0.00884 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00100 0.00100 0.00000 0.00100 + 13 6D+2 0.00001 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.74489 0.37244 0.37244 0.00000 + 16 2S 0.15305 0.07653 0.07653 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00587 0.00587 0.00000 0.00587 + 19 3PZ 0.02256 0.01128 0.01128 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.771602 0.302029 + 2 H 0.302029 0.624340 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.988662 0.005473 + 2 H 0.005473 0.000392 + Mulliken charges and spin densities: + 1 2 + 1 C -0.073631 0.994135 + 2 H 0.073631 0.005865 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 19.2827 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4906 YY= -7.5259 ZZ= -7.6564 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4004 YY= -0.6349 ZZ= -0.7654 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.7457 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01 + Symmetry A1 KE= 3.702063835761D+01 + Symmetry A2 KE= 5.606196710394D-37 + Symmetry B1 KE= 9.075400226448D-33 + Symmetry B2 KE= 1.210247178430D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -11.325631 16.049874 + 2 O -0.867819 1.293719 + 3 O -0.469346 1.166727 + 4 O -0.410551 1.210247 + 5 V 0.048886 0.820310 + 6 V 0.206946 0.636115 + 7 V 0.635899 1.222255 + 8 V 0.646001 1.831558 + 9 V 0.725630 2.217725 + 10 V 0.744759 2.040403 + 11 V 0.921647 2.055898 + 12 V 1.210825 1.754288 + 13 V 1.235263 1.756121 + 14 V 1.370854 1.925000 + 15 V 1.371172 1.924997 + 16 V 1.824471 2.446343 + 17 V 1.993289 2.430714 + 18 V 1.994797 2.428778 + 19 V 2.640713 4.045635 + Total kinetic energy from orbitals= 3.944113271447D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.615022 1.227226 -0.612204 + 2 Atom -0.066532 -0.000985 0.067518 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000 + Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000 + + Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000 + Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\V + ersion=ES64L-G09RevD.01\HF=-38.2686899\MP2=-38.3521934\MP3=-38.3712248 + \PUHF=-38.2686899\PMP2-0=-38.3521934\MP4SDQ=-38.3756551\CCSD=-38.37804 + 07\CCSD(T)=-38.3799118\RMSD=8.305e-09\PG=C*V [C*(H1C1)]\\@ + + + WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. + -- HISTORY OF CHINESE WRITING + + TAI T'UNG, 13TH CENTURY + Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:45 2019. diff --git a/Ref/Molecules/g09/VDZ/CH.xyz b/Ref/Molecules/g09/VDZ/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/Ref/Molecules/g09/CH2_1A1.inp b/Ref/Molecules/g09/VDZ/CH2_1A1.inp similarity index 62% rename from Ref/Molecules/g09/CH2_1A1.inp rename to Ref/Molecules/g09/VDZ/CH2_1A1.inp index be62ed2..6499fe8 100644 --- a/Ref/Molecules/g09/CH2_1A1.inp +++ b/Ref/Molecules/g09/VDZ/CH2_1A1.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/CH2_1A1.out b/Ref/Molecules/g09/VDZ/CH2_1A1.out new file mode 100644 index 0000000..684e4d8 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH2_1A1.out @@ -0,0 +1,1128 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_1A1.inp + Output=CH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39843.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39844. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:45 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 CH + H 1 CH 2 HCH + Variables: + CH 1.11793 + HCH 99.85526 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.117929 + 3 1 0 1.101432 0.000000 -0.191345 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.117929 0.000000 + 3 H 1.117929 1.710950 0.000000 + Stoichiometry CH2 + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.179918 + 2 1 0 0.000000 0.855475 -0.539754 + 3 1 0 0.000000 -0.855475 -0.539754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 + Leave Link 202 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.339995817360 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.339995817360 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.339995817360 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 4 alpha electrons 4 beta electrons + nuclear repulsion energy 5.9895466256 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 4.66D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.9077988861877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8604413466763 + DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8604413466763 IErMin= 1 ErrMin= 2.93D-02 + ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 + IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.489 Goal= None Shift= 0.000 + GapD= 0.489 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.93D-03 MaxDP=6.69D-02 OVMax= 6.69D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.8797457541194 Delta-E= -0.019304407443 Rises=F Damp=F + DIIS: error= 6.12D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.8797457541194 IErMin= 2 ErrMin= 6.12D-03 + ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.35D-02 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 + Coeff-Com: 0.836D-01 0.916D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.785D-01 0.921D+00 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=1.67D-03 MaxDP=2.28D-02 DE=-1.93D-02 OVMax= 1.30D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.8807479081492 Delta-E= -0.001002154030 Rises=F Damp=F + DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.8807479081492 IErMin= 3 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.08D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: -0.185D-01 0.438D-01 0.975D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.182D-01 0.432D-01 0.975D+00 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=2.38D-04 MaxDP=2.29D-03 DE=-1.00D-03 OVMax= 2.89D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.8807855490532 Delta-E= -0.000037640904 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.8807855490532 IErMin= 4 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 2.20D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: 0.541D-02-0.313D-01-0.324D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.540D-02-0.312D-01-0.323D+00 0.135D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=8.25D-04 DE=-3.76D-05 OVMax= 1.09D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.8807880727399 Delta-E= -0.000002523687 Rises=F Damp=F + DIIS: error= 3.65D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.8807880727399 IErMin= 5 ErrMin= 3.65D-05 + ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01 + Coeff: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=2.58D-04 DE=-2.52D-06 OVMax= 2.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.8807881445023 Delta-E= -0.000000071762 Rises=F Damp=F + DIIS: error= 6.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.8807881445023 IErMin= 6 ErrMin= 6.58D-06 + ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 1.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01 + Coeff: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=5.28D-05 DE=-7.18D-08 OVMax= 4.26D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.8807881464723 Delta-E= -0.000000001970 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.8807881464723 IErMin= 7 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 4.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00 + Coeff-Com: 0.151D+01 + Coeff: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00 + Coeff: 0.151D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=8.90D-06 DE=-1.97D-09 OVMax= 1.01D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -38.8807881465993 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.8807881465993 IErMin= 8 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 3.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01 + Coeff-Com: -0.352D+00 0.126D+01 + Coeff: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01 + Coeff: -0.352D+00 0.126D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=6.01D-08 MaxDP=7.07D-07 DE=-1.27D-10 OVMax= 8.20D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -38.8807881466006 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.28D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.8807881466006 IErMin= 9 ErrMin= 1.28D-08 + ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 4.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01 + Coeff-Com: 0.596D-01-0.291D+00 0.124D+01 + Coeff: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01 + Coeff: 0.596D-01-0.291D+00 0.124D+01 + Gap= 0.456 Goal= None Shift= 0.000 + RMSDP=4.71D-09 MaxDP=3.30D-08 DE=-1.32D-12 OVMax= 5.04D-08 + + SCF Done: E(ROHF) = -38.8807881466 A.U. after 9 cycles + NFock= 9 Conv=0.47D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.881068707351D+01 PE=-1.022916397317D+02 EE= 1.861061788596D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.34D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Largest valence mixing into a core orbital is 1.34D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 4 NBE= 4 NFC= 1 NFV= 0 + NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20 + Singles contribution to E2= -0.4076271863D-16 + Leave Link 801 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33378391 + LASXX= 4256 LTotXX= 4256 LenRXX= 9392 + LTotAB= 5136 MaxLAS= 17388 LenRXY= 0 + NonZer= 13648 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1468572 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33378391 + LASXX= 4256 LTotXX= 4256 LenRXX= 8068 + LTotAB= 3812 MaxLAS= 17388 LenRXY= 0 + NonZer= 12324 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1467248 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2984475343D-02 E2= -0.8177268825D-02 + alpha-beta T2 = 0.3530601211D-01 E2= -0.9425174112D-01 + beta-beta T2 = 0.2984475343D-02 E2= -0.8177268825D-02 + ANorm= 0.1020428813D+01 + E2 = -0.1106062788D+00 EUMP2 = -0.38991394425369D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.38880788147D+02 E(PMP2)= -0.38991394425D+02 + Leave Link 804 at Mon Mar 25 23:46:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.22959217D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5546634D-02 conv= 1.00D-05. + RLE energy= -0.1086419102 + E3= -0.20959330D-01 EROMP3= -0.39012353756D+02 + E4(SDQ)= -0.42771941D-02 ROMP4(SDQ)= -0.39016630950D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10860639 E(Corr)= -38.989394539 + NORM(A)= 0.10196192D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6262835D-01 conv= 1.00D-05. + RLE energy= -0.1107450253 + DE(Corr)= -0.12920295 E(CORR)= -39.009991093 Delta=-2.06D-02 + NORM(A)= 0.10204809D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5205921D-01 conv= 1.00D-05. + RLE energy= -0.1155588998 + DE(Corr)= -0.12974602 E(CORR)= -39.010534165 Delta=-5.43D-04 + NORM(A)= 0.10228710D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2627507D-01 conv= 1.00D-05. + RLE energy= -0.1279644168 + DE(Corr)= -0.13124652 E(CORR)= -39.012034665 Delta=-1.50D-03 + NORM(A)= 0.10312447D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.8520343D-02 conv= 1.00D-05. + RLE energy= -0.1388733971 + DE(Corr)= -0.13527159 E(CORR)= -39.016059736 Delta=-4.03D-03 + NORM(A)= 0.10415582D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.6360153D-03 conv= 1.00D-05. + RLE energy= -0.1386406566 + DE(Corr)= -0.13875801 E(CORR)= -39.019546157 Delta=-3.49D-03 + NORM(A)= 0.10414471D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6387493D-03 conv= 1.00D-05. + RLE energy= -0.1387186829 + DE(Corr)= -0.13867859 E(CORR)= -39.019466735 Delta= 7.94D-05 + NORM(A)= 0.10416724D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.0336022D-04 conv= 1.00D-05. + RLE energy= -0.1387252808 + DE(Corr)= -0.13871689 E(CORR)= -39.019505038 Delta=-3.83D-05 + NORM(A)= 0.10417008D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0519786D-04 conv= 1.00D-05. + RLE energy= -0.1387207639 + DE(Corr)= -0.13872296 E(CORR)= -39.019511104 Delta=-6.07D-06 + NORM(A)= 0.10416907D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.8766877D-05 conv= 1.00D-05. + RLE energy= -0.1387199163 + DE(Corr)= -0.13872045 E(CORR)= -39.019508596 Delta= 2.51D-06 + NORM(A)= 0.10416890D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5345141D-05 conv= 1.00D-05. + RLE energy= -0.1387201045 + DE(Corr)= -0.13872003 E(CORR)= -39.019508177 Delta= 4.19D-07 + NORM(A)= 0.10416898D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.0108953D-06 conv= 1.00D-05. + RLE energy= -0.1387202235 + DE(Corr)= -0.13872014 E(CORR)= -39.019508288 Delta=-1.11D-07 + NORM(A)= 0.10416903D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8863228D-06 conv= 1.00D-05. + RLE energy= -0.1387202931 + DE(Corr)= -0.13872025 E(CORR)= -39.019508396 Delta=-1.09D-07 + NORM(A)= 0.10416904D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.5359517D-07 conv= 1.00D-05. + RLE energy= -0.1387202964 + DE(Corr)= -0.13872030 E(CORR)= -39.019508443 Delta=-4.67D-08 + NORM(A)= 0.10416904D+01 + CI/CC converged in 14 iterations to DelEn=-4.67D-08 Conv= 1.00D-07 ErrA1= 5.54D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 4 4 5 5 -0.136127D+00 + Largest amplitude= 1.36D-01 + Time for triples= 1.63 seconds. + T4(CCSD)= -0.29440140D-02 + T5(CCSD)= 0.23593423D-04 + CCSD(T)= -0.39022428864D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 + Alpha virt. eigenvalues -- 0.06236 0.19439 0.25925 0.58312 0.69688 + Alpha virt. eigenvalues -- 0.73767 0.78727 0.85894 1.00758 1.19050 + Alpha virt. eigenvalues -- 1.21700 1.28296 1.74329 1.77009 1.92729 + Alpha virt. eigenvalues -- 1.99579 2.02931 2.29434 2.63470 2.73756 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V + Eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 0.06236 + 1 1 C 1S 0.99751 -0.18124 0.00000 -0.09443 0.00000 + 2 2S 0.01625 0.38885 0.00000 0.21429 0.00000 + 3 3S -0.00509 0.31132 0.00000 0.42097 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.43792 + 5 4PY 0.00000 0.00000 0.43689 0.00000 0.00000 + 6 4PZ -0.00305 -0.12605 0.00000 0.49461 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.68503 + 8 5PY 0.00000 0.00000 0.18828 0.00000 0.00000 + 9 5PZ 0.00139 -0.02197 0.00000 0.37160 0.00000 + 10 6D 0 0.00059 0.00773 0.00000 -0.03100 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03021 + 12 6D-1 0.00000 0.00000 -0.04709 0.00000 0.00000 + 13 6D+2 -0.00106 -0.00715 0.00000 0.00989 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00080 0.24374 0.32113 -0.15628 0.00000 + 16 2S 0.00133 0.03914 0.14758 -0.07328 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01626 + 18 3PY 0.00083 -0.02545 -0.00847 0.01119 0.00000 + 19 3PZ -0.00061 0.01550 0.01689 0.00833 0.00000 + 20 3 H 1S -0.00080 0.24374 -0.32113 -0.15628 0.00000 + 21 2S 0.00133 0.03914 -0.14758 -0.07328 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.01626 + 23 3PY -0.00083 0.02545 -0.00847 -0.01119 0.00000 + 24 3PZ -0.00061 0.01550 -0.01689 0.00833 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.19439 0.25925 0.58312 0.69688 0.73767 + 1 1 C 1S -0.10180 0.00000 0.00000 0.06064 0.00000 + 2 2S 0.08162 0.00000 0.00000 -0.23579 0.00000 + 3 3S 1.80956 0.00000 0.00000 -0.54637 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 1.08085 + 5 4PY 0.00000 -0.34580 -0.24413 0.00000 0.00000 + 6 4PZ -0.20515 0.00000 0.00000 -0.76768 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.98109 + 8 5PY 0.00000 -1.24082 1.07541 0.00000 0.00000 + 9 5PZ -0.77954 0.00000 0.00000 1.39309 0.00000 + 10 6D 0 0.02015 0.00000 0.00000 0.00176 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01157 + 12 6D-1 0.00000 0.04379 0.13135 0.00000 0.00000 + 13 6D+2 -0.02140 0.00000 0.00000 -0.06649 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01304 0.04091 -0.69018 0.43604 0.00000 + 16 2S -1.36284 1.73860 0.20147 0.22796 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 + 18 3PY 0.01687 -0.02143 -0.00207 -0.02745 0.00000 + 19 3PZ -0.00996 0.01103 0.02631 0.01411 0.00000 + 20 3 H 1S -0.01304 -0.04091 0.69018 0.43604 0.00000 + 21 2S -1.36284 -1.73860 -0.20147 0.22796 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 + 23 3PY -0.01687 -0.02143 -0.00207 0.02745 0.00000 + 24 3PZ -0.00996 -0.01103 -0.02631 0.01411 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V + Eigenvalues -- 0.78727 0.85894 1.00758 1.19050 1.21700 + 1 1 C 1S 0.04394 0.00000 -0.01024 -0.01525 0.00000 + 2 2S 0.07020 0.00000 -1.79308 -0.28861 0.00000 + 3 3S -0.06245 0.00000 3.51263 0.65358 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.88596 0.00000 0.00000 0.00000 + 6 4PZ 0.53879 0.00000 0.12415 -0.13598 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.61423 0.00000 0.00000 0.00000 + 9 5PZ -0.19403 0.00000 -0.94881 -0.35862 0.00000 + 10 6D 0 0.01673 0.00000 0.03796 -0.61228 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.30141 0.00000 0.00000 0.00000 + 13 6D+2 -0.28015 0.00000 0.03870 -0.04486 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65353 + 15 2 H 1S 0.71320 0.32127 -0.09465 -0.19074 0.00000 + 16 2S -0.47885 -1.42690 -1.17189 -0.14884 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.36417 + 18 3PY 0.19397 0.14224 0.10019 0.22130 0.00000 + 19 3PZ -0.03356 -0.18473 -0.15559 0.28288 0.00000 + 20 3 H 1S 0.71320 -0.32127 -0.09465 -0.19074 0.00000 + 21 2S -0.47885 1.42690 -1.17189 -0.14884 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.36417 + 23 3PY -0.19397 0.14224 -0.10019 -0.22130 0.00000 + 24 3PZ -0.03356 0.18473 -0.15559 0.28288 0.00000 + 16 17 18 19 20 + (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V + Eigenvalues -- 1.28296 1.74329 1.77009 1.92729 1.99579 + 1 1 C 1S 0.00000 -0.04756 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.64642 0.00000 0.00000 0.00000 + 3 3S 0.00000 1.43315 0.00000 0.00000 0.00000 + 4 4PX 0.14082 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.11407 0.23750 0.00000 + 6 4PZ 0.00000 0.07132 0.00000 0.00000 0.00000 + 7 5PX 0.12383 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.36163 -0.47848 0.00000 + 9 5PZ 0.00000 -0.70384 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.24942 0.00000 0.00000 0.00000 + 11 6D+1 0.74284 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.17266 0.87865 0.00000 + 13 6D+2 0.00000 -0.97703 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.92640 + 15 2 H 1S 0.00000 -0.66526 0.04296 0.56934 0.00000 + 16 2S 0.00000 -0.24996 0.11694 -0.17743 0.00000 + 17 3PX -0.32202 0.00000 0.00000 0.00000 -0.72439 + 18 3PY 0.00000 -0.13138 0.49586 0.34642 0.00000 + 19 3PZ 0.00000 0.11587 0.58897 -0.18992 0.00000 + 20 3 H 1S 0.00000 -0.66526 -0.04296 -0.56934 0.00000 + 21 2S 0.00000 -0.24996 -0.11694 0.17743 0.00000 + 22 3PX -0.32202 0.00000 0.00000 0.00000 0.72439 + 23 3PY 0.00000 0.13138 0.49586 0.34642 0.00000 + 24 3PZ 0.00000 0.11587 -0.58897 0.18992 0.00000 + 21 22 23 24 + (B1)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 2.02931 2.29434 2.63470 2.73756 + 1 1 C 1S 0.00000 -0.01623 -0.06640 0.00000 + 2 2S 0.00000 -0.20492 0.79333 0.00000 + 3 3S 0.00000 0.54483 1.61980 0.00000 + 4 4PX -0.17180 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -1.22253 + 6 4PZ 0.00000 -0.10216 -0.97627 0.00000 + 7 5PX -0.33667 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 -0.95268 + 9 5PZ 0.00000 -0.52409 -0.63460 0.00000 + 10 6D 0 0.00000 1.01746 0.21289 0.00000 + 11 6D+1 0.81658 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.47268 + 13 6D+2 0.00000 0.41289 -0.73272 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.15009 -0.98940 1.22694 + 16 2S 0.00000 -0.16837 -0.54704 0.59390 + 17 3PX 0.77970 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.51683 0.88164 -0.86327 + 19 3PZ 0.00000 0.65302 -0.69326 0.78008 + 20 3 H 1S 0.00000 -0.15009 -0.98940 -1.22694 + 21 2S 0.00000 -0.16837 -0.54704 -0.59390 + 22 3PX 0.77970 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.51683 -0.88164 -0.86327 + 24 3PZ 0.00000 0.65302 -0.69326 -0.78008 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03680 + 2 2S -0.07450 0.19739 + 3 3S -0.10125 0.21118 0.27417 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087 + 6 4PZ -0.02691 0.05692 0.16899 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08226 + 9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000 + 10 6D 0 0.00212 -0.00363 -0.01065 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02057 + 13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030 + 16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370 + 19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738 + 20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030 + 21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370 + 24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738 + 6 7 8 9 10 + 6 4PZ 0.26054 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.03545 + 9 5PZ 0.18656 0.00000 0.00000 0.13857 + 10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000 + 13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673 + 16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054 + 19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014 + 20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673 + 21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054 + 24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00015 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696 + 16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067 + 19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790 + 20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929 + 21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523 + 24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295 + 16 17 18 19 20 + 16 2S 0.02868 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00307 0.00000 0.00085 + 19 3PZ 0.00249 0.00000 -0.00044 0.00060 + 20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696 + 21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067 + 24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790 + 21 22 23 24 + 21 2S 0.02868 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00307 0.00000 0.00085 + 24 3PZ 0.00249 0.00000 0.00044 0.00060 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03680 + 2 2S -0.07450 0.19739 + 3 3S -0.10125 0.21118 0.27417 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087 + 6 4PZ -0.02691 0.05692 0.16899 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08226 + 9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000 + 10 6D 0 0.00212 -0.00363 -0.01065 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02057 + 13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030 + 16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370 + 19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738 + 20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030 + 21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370 + 24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738 + 6 7 8 9 10 + 6 4PZ 0.26054 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.03545 + 9 5PZ 0.18656 0.00000 0.00000 0.13857 + 10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000 + 13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673 + 16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054 + 19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014 + 20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673 + 21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054 + 24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00015 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696 + 16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067 + 19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790 + 20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929 + 21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523 + 24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295 + 16 17 18 19 20 + 16 2S 0.02868 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00307 0.00000 0.00085 + 19 3PZ 0.00249 0.00000 -0.00044 0.00060 + 20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696 + 21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067 + 24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790 + 21 22 23 24 + 21 2S 0.02868 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00307 0.00000 0.00085 + 24 3PZ 0.00249 0.00000 0.00044 0.00060 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07360 + 2 2S -0.03072 0.39477 + 3 3S -0.03637 0.33807 0.54833 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.38175 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08732 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147 + 16 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY -0.00060 0.00446 0.00120 0.00000 0.00115 + 19 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449 + 20 3 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147 + 21 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00060 0.00446 0.00120 0.00000 0.00115 + 24 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449 + 6 7 8 9 10 + 6 4PZ 0.52107 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.07090 + 9 5PZ 0.19804 0.00000 0.00000 0.27714 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00204 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065 + 16 2S 0.01113 0.00000 0.02286 0.01944 0.00005 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028 + 19 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007 + 20 3 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065 + 21 2S 0.01113 0.00000 0.02286 0.01944 0.00005 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028 + 24 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00443 + 13 6D+2 0.00000 0.00000 0.00030 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.01029 0.00133 0.00000 0.37392 + 16 2S 0.00000 0.00096 0.00008 0.00000 0.09367 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00014 -0.00003 0.00000 0.00000 + 19 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000 + 20 3 H 1S 0.00000 0.01029 0.00133 0.00000 -0.00273 + 21 2S 0.00000 0.00096 0.00008 0.00000 -0.01302 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00014 -0.00003 0.00000 0.00099 + 24 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.05737 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00169 + 19 3PZ 0.00000 0.00000 0.00000 0.00119 + 20 3 H 1S -0.01302 0.00000 0.00099 0.00000 0.37392 + 21 2S -0.01572 0.00000 0.00018 0.00000 0.09367 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00018 0.00000 0.00021 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.05737 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00000 0.00000 0.00169 + 24 3PZ 0.00000 0.00000 0.00000 0.00119 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99897 0.99949 0.99949 0.00000 + 2 2S 0.79660 0.39830 0.39830 0.00000 + 3 3S 0.82159 0.41079 0.41079 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.68470 0.34235 0.34235 0.00000 + 6 4PZ 0.85711 0.42855 0.42855 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.30962 0.15481 0.15481 0.00000 + 9 5PZ 0.61076 0.30538 0.30538 0.00000 + 10 6D 0 0.00415 0.00208 0.00208 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.02739 0.01370 0.01370 0.00000 + 13 6D+2 0.00308 0.00154 0.00154 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.74295 0.37147 0.37147 0.00000 + 16 2S 0.17042 0.08521 0.08521 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01614 0.00807 0.00807 0.00000 + 19 3PZ 0.01351 0.00675 0.00675 0.00000 + 20 3 H 1S 0.74295 0.37147 0.37147 0.00000 + 21 2S 0.17042 0.08521 0.08521 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.01614 0.00807 0.00807 0.00000 + 24 3PZ 0.01351 0.00675 0.00675 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.387014 0.363473 0.363473 + 2 H 0.363473 0.621502 -0.041956 + 3 H 0.363473 -0.041956 0.621502 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.113960 0.000000 + 2 H 0.056980 0.000000 + 3 H 0.056980 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 24.8489 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9488 Tot= 1.9488 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1657 YY= -7.2068 ZZ= -9.2883 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3879 YY= 0.3468 ZZ= -1.7347 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4588 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5631 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3481 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.2732 YYYY= -14.4748 ZZZZ= -16.1955 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.5001 XXZZ= -3.5560 YYZZ= -4.6959 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.989546625603D+00 E-N=-1.022916397448D+02 KE= 3.881068707351D+01 + Symmetry A1 KE= 3.689597374150D+01 + Symmetry A2 KE= 4.482897757123D-35 + Symmetry B1 KE= 7.191445224018D-33 + Symmetry B2 KE= 1.914713332009D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.296126 16.040922 + 2 (A1)--O -0.887721 1.251110 + 3 (B2)--O -0.552317 0.957357 + 4 (A1)--O -0.393694 1.155955 + 5 (B1)--V 0.062360 0.798257 + 6 (A1)--V 0.194392 0.607702 + 7 (B2)--V 0.259251 0.634706 + 8 (B2)--V 0.583121 1.069262 + 9 (A1)--V 0.696880 1.643702 + 10 (B1)--V 0.737668 2.217909 + 11 (A1)--V 0.787266 1.847042 + 12 (B2)--V 0.858938 2.130135 + 13 (A1)--V 1.007581 1.989740 + 14 (A1)--V 1.190502 1.713616 + 15 (A2)--V 1.217003 1.722758 + 16 (B1)--V 1.282956 1.798148 + 17 (A1)--V 1.743293 2.334618 + 18 (B2)--V 1.770086 2.153297 + 19 (B2)--V 1.927286 2.545354 + 20 (A2)--V 1.995795 2.417446 + 21 (B1)--V 2.029307 2.467777 + 22 (A1)--V 2.294340 2.732667 + 23 (A1)--V 2.634700 4.110122 + 24 (B2)--V 2.737563 4.179614 + Total kinetic energy from orbitals= 3.881068707351D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1 + .11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.88 + 07881\MP2=-38.9913944\MP3=-39.0123538\PUHF=-38.8807881\PMP2-0=-38.9913 + 944\MP4SDQ=-39.0166309\CCSD=-39.0195084\CCSD(T)=-39.0224289\RMSD=4.708 + e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + A politician is a person who can make waves and then + make you think he's the only one who can save the ship. + -- Ivern Ball + Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:46:56 2019. diff --git a/Ref/Molecules/g09/VDZ/CH2_1A1.xyz b/Ref/Molecules/g09/VDZ/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/Ref/Molecules/g09/CH2_3B1.inp b/Ref/Molecules/g09/VDZ/CH2_3B1.inp similarity index 63% rename from Ref/Molecules/g09/CH2_3B1.inp rename to Ref/Molecules/g09/VDZ/CH2_3B1.inp index 7a84ad8..0c1a8e3 100644 --- a/Ref/Molecules/g09/CH2_3B1.inp +++ b/Ref/Molecules/g09/VDZ/CH2_3B1.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/CH2_3B1.out b/Ref/Molecules/g09/VDZ/CH2_3B1.out new file mode 100644 index 0000000..33d8cfb --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH2_3B1.out @@ -0,0 +1,1143 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_3B1.inp + Output=CH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39845.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39846. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:46:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + H 1 RCH + H 1 RCH 2 HCH + Variables: + RCH 1.08097 + HCH 133.83742 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.080973 + 3 1 0 0.779715 0.000000 -0.748698 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.080973 0.000000 + 3 H 1.080973 1.988882 0.000000 + Stoichiometry CH2(3) + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.105945 + 2 1 0 0.000000 0.994441 -0.317836 + 3 1 0 0.000000 -0.994441 -0.317836 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 + Leave Link 202 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.200207624013 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.200207624013 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.200207624013 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 6.1405196942 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 4.98D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.8672168094300 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8969143921948 + DIIS: error= 3.17D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8969143921948 IErMin= 1 ErrMin= 3.17D-02 + ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02 + IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.268 Goal= None Shift= 0.000 + GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.82D-03 MaxDP=8.22D-02 OVMax= 7.46D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.9081655162129 Delta-E= -0.011251124018 Rises=F Damp=T + DIIS: error= 1.69D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.9081655162129 IErMin= 2 ErrMin= 1.69D-02 + ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-03 BMatP= 2.93D-02 + IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 + Coeff-Com: -0.495D+00 0.149D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.412D+00 0.141D+01 + Gap= 0.277 Goal= None Shift= 0.000 + RMSDP=2.81D-03 MaxDP=2.95D-02 DE=-1.13D-02 OVMax= 5.00D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.9203522146343 Delta-E= -0.012186698421 Rises=F Damp=F + DIIS: error= 4.82D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.9203522146343 IErMin= 3 ErrMin= 4.82D-03 + ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 5.99D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 + Coeff-Com: -0.210D+00 0.326D+00 0.884D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.200D+00 0.310D+00 0.890D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.55D-03 MaxDP=3.24D-02 DE=-1.22D-02 OVMax= 2.88D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.9213160311510 Delta-E= -0.000963816517 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.9213160311510 IErMin= 4 ErrMin= 1.95D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 5.33D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 + Coeff-Com: 0.104D-02-0.126D-01-0.137D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.102D-02-0.124D-01-0.134D+00 0.115D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=4.54D-04 MaxDP=5.50D-03 DE=-9.64D-04 OVMax= 5.43D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.9214210271124 Delta-E= -0.000104995961 Rises=F Damp=F + DIIS: error= 4.31D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.9214210271124 IErMin= 5 ErrMin= 4.31D-04 + ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 3.75D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 + Coeff-Com: 0.218D-01-0.352D-01-0.863D-01-0.220D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.217D-01-0.350D-01-0.859D-01-0.219D-01 0.112D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=2.99D-04 MaxDP=3.58D-03 DE=-1.05D-04 OVMax= 3.22D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -38.9214310465755 Delta-E= -0.000010019463 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.9214310465755 IErMin= 6 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.38D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.140D-03-0.199D-02 0.249D-01-0.273D-01-0.323D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.139D-03-0.199D-02 0.249D-01-0.273D-01-0.322D-01 0.104D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=6.14D-05 MaxDP=9.09D-04 DE=-1.00D-05 OVMax= 6.15D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -38.9214314392053 Delta-E= -0.000000392630 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.9214314392053 IErMin= 7 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00 + Coeff: 0.132D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=1.01D-04 DE=-3.93D-07 OVMax= 1.58D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -38.9214314714102 Delta-E= -0.000000032205 Rises=F Damp=F + DIIS: error= 9.30D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.9214314714102 IErMin= 8 ErrMin= 9.30D-06 + ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01 + Coeff-Com: 0.813D-01 0.960D+00 + Coeff: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01 + Coeff: 0.813D-01 0.960D+00 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=3.20D-06 MaxDP=3.79D-05 DE=-3.22D-08 OVMax= 3.94D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -38.9214314736279 Delta-E= -0.000000002218 Rises=F Damp=F + DIIS: error= 2.75D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.9214314736279 IErMin= 9 ErrMin= 2.75D-06 + ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02 + Coeff-Com: -0.331D-01-0.131D+00 0.116D+01 + Coeff: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02 + Coeff: -0.331D-01-0.131D+00 0.116D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=6.98D-07 MaxDP=9.42D-06 DE=-2.22D-09 OVMax= 7.09D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -38.9214314737188 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 3.87D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.9214314737188 IErMin=10 ErrMin= 3.87D-07 + ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 6.59D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02 + Coeff-Com: 0.134D-01 0.781D-02-0.263D+00 0.124D+01 + Coeff: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02 + Coeff: 0.134D-01 0.781D-02-0.263D+00 0.124D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=7.70D-08 MaxDP=1.12D-06 DE=-9.09D-11 OVMax= 9.61D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -38.9214314737214 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 8.92D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.9214314737214 IErMin=11 ErrMin= 8.92D-08 + ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.46D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03 + Coeff-Com: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01 + Coeff: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03 + Coeff: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=4.02D-07 DE=-2.63D-12 OVMax= 3.70D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -38.9214314737217 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.87D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.9214314737217 IErMin=12 ErrMin= 5.87D-09 + ErrMax= 5.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 8.61D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04 + Coeff-Com: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01 + Coeff: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04 + Coeff: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01 + Gap= 0.275 Goal= None Shift= 0.000 + RMSDP=1.66D-09 MaxDP=2.26D-08 DE=-2.42D-13 OVMax= 1.76D-08 + + SCF Done: E(ROHF) = -38.9214314737 A.U. after 12 cycles + NFock= 12 Conv=0.17D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.888099585440D+01 PE=-1.027517764474D+02 EE= 1.880882942513D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.13D-05 + Largest core mixing into a valence orbital is 2.45D-05 + Largest valence mixing into a core orbital is 1.41D-04 + Largest core mixing into a valence orbital is 5.79D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 + Singles contribution to E2= -0.2831582685D-02 + Leave Link 801 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378219 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 33378219 + LASXX= 2940 LTotXX= 2940 LenRXX= 5346 + LTotAB= 2406 MaxLAS= 11592 LenRXY= 0 + NonZer= 8286 LenScr= 720896 LnRSAI= 11592 + LnScr1= 720896 LExtra= 0 Total= 1458730 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6873526820D-02 E2= -0.1910346495D-01 + alpha-beta T2 = 0.2497347376D-01 E2= -0.7382324438D-01 + beta-beta T2 = 0.6684202707D-03 E2= -0.1899148247D-02 + ANorm= 0.1017086119D+01 + E2 = -0.9765744026D-01 EUMP2 = -0.39019088913984D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.38921431474D+02 E(PMP2)= -0.39019088914D+02 + Leave Link 804 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18785230D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2116837D-02 conv= 1.00D-05. + RLE energy= -0.0961315329 + E3= -0.17212245D-01 EROMP3= -0.39036301159D+02 + E4(SDQ)= -0.26631167D-02 ROMP4(SDQ)= -0.39038964276D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.96104818E-01 E(Corr)= -39.017536291 + NORM(A)= 0.10164788D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2677216D-01 conv= 1.00D-05. + RLE energy= -0.0981068839 + DE(Corr)= -0.11305078 E(CORR)= -39.034482253 Delta=-1.69D-02 + NORM(A)= 0.10172010D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1602141D-01 conv= 1.00D-05. + RLE energy= -0.1061845277 + DE(Corr)= -0.11346664 E(CORR)= -39.034898116 Delta=-4.16D-04 + NORM(A)= 0.10205915D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.0114593D-02 conv= 1.00D-05. + RLE energy= -0.1239753993 + DE(Corr)= -0.11538026 E(CORR)= -39.036811736 Delta=-1.91D-03 + NORM(A)= 0.10302138D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.2950800D-02 conv= 1.00D-05. + RLE energy= -0.1221222662 + DE(Corr)= -0.11956508 E(CORR)= -39.040996552 Delta=-4.18D-03 + NORM(A)= 0.10291622D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.2082948D-02 conv= 1.00D-05. + RLE energy= -0.1182475960 + DE(Corr)= -0.11915049 E(CORR)= -39.040581968 Delta= 4.15D-04 + NORM(A)= 0.10269211D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.7580467D-04 conv= 1.00D-05. + RLE energy= -0.1182857704 + DE(Corr)= -0.11826429 E(CORR)= -39.039695760 Delta= 8.86D-04 + NORM(A)= 0.10269509D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2654029D-04 conv= 1.00D-05. + RLE energy= -0.1182713213 + DE(Corr)= -0.11827536 E(CORR)= -39.039706838 Delta=-1.11D-05 + NORM(A)= 0.10269405D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.4533986D-05 conv= 1.00D-05. + RLE energy= -0.1182713360 + DE(Corr)= -0.11827143 E(CORR)= -39.039702899 Delta= 3.94D-06 + NORM(A)= 0.10269402D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0019069D-05 conv= 1.00D-05. + RLE energy= -0.1182713694 + DE(Corr)= -0.11827136 E(CORR)= -39.039702831 Delta= 6.84D-08 + NORM(A)= 0.10269402D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.9879437D-06 conv= 1.00D-05. + RLE energy= -0.1182714126 + DE(Corr)= -0.11827138 E(CORR)= -39.039702857 Delta=-2.70D-08 + NORM(A)= 0.10269403D+01 + CI/CC converged in 11 iterations to DelEn=-2.70D-08 Conv= 1.00D-07 ErrA1= 2.99D-06 Conv= 1.00D-05 + Largest amplitude= 3.71D-02 + Time for triples= 2.23 seconds. + T4(CCSD)= -0.17760359D-02 + T5(CCSD)= -0.78829026D-05 + CCSD(T)= -0.39041486776D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046 + Alpha virt. eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128 + Alpha virt. eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406 + Alpha virt. eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919 + Alpha virt. eigenvalues -- 2.18184 2.22830 2.75844 2.92505 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046 + 1 1 C 1S 0.99752 -0.18268 0.00000 -0.08326 0.00000 + 2 2S 0.01667 0.37000 0.00000 0.20476 0.00000 + 3 3S -0.00588 0.30713 0.00000 0.36031 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.62433 + 5 4PY 0.00000 0.00000 0.42924 0.00000 0.00000 + 6 4PZ -0.00118 -0.11864 0.00000 0.56418 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.50245 + 8 5PY 0.00000 0.00000 0.15853 0.00000 0.00000 + 9 5PZ 0.00016 -0.05289 0.00000 0.40257 0.00000 + 10 6D 0 -0.00056 -0.00234 0.00000 0.01407 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00650 + 12 6D-1 0.00000 0.00000 -0.02257 0.00000 0.00000 + 13 6D+2 -0.00106 -0.00818 0.00000 0.02281 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00088 0.25293 0.33030 -0.11753 0.00000 + 16 2S 0.00144 0.04493 0.11565 -0.07543 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 + 18 3PY 0.00054 -0.02903 -0.01741 0.00633 0.00000 + 19 3PZ -0.00053 0.00917 0.01227 0.01372 0.00000 + 20 3 H 1S -0.00088 0.25293 -0.33030 -0.11753 0.00000 + 21 2S 0.00144 0.04493 -0.11565 -0.07543 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 + 23 3PY -0.00054 0.02903 -0.01741 -0.00633 0.00000 + 24 3PZ -0.00053 0.00917 -0.01227 0.01372 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B2)--V (B1)--V + Eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128 + 1 1 C 1S -0.11331 0.00000 0.05679 0.00000 0.00000 + 2 2S 0.11605 0.00000 0.11781 0.00000 0.00000 + 3 3S 1.91235 0.00000 -0.51199 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.98480 + 5 4PY 0.00000 -0.30065 0.00000 -0.33143 0.00000 + 6 4PZ -0.13935 0.00000 -0.25933 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.08688 + 8 5PY 0.00000 -1.50433 0.00000 1.93709 0.00000 + 9 5PZ -0.55106 0.00000 0.69407 0.00000 0.00000 + 10 6D 0 -0.00533 0.00000 -0.08222 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00955 + 12 6D-1 0.00000 0.03366 0.00000 0.14120 0.00000 + 13 6D+2 -0.02361 0.00000 -0.19735 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.05262 -0.01900 0.71726 -0.68570 0.00000 + 16 2S -1.36649 1.94745 -0.27237 -0.61377 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295 + 18 3PY 0.01796 -0.02387 0.08303 0.02996 0.00000 + 19 3PZ -0.01291 0.00362 -0.00590 0.05712 0.00000 + 20 3 H 1S -0.05262 0.01900 0.71726 0.68570 0.00000 + 21 2S -1.36649 -1.94745 -0.27237 0.61377 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295 + 23 3PY -0.01796 -0.02387 -0.08303 0.02996 0.00000 + 24 3PZ -0.01291 -0.00362 -0.00590 -0.05712 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406 + 1 1 C 1S -0.00695 0.00000 0.00638 0.00000 0.01103 + 2 2S -0.34786 0.00000 -1.72037 0.00000 0.18285 + 3 3S 0.22105 0.00000 3.48887 0.00000 -0.40769 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.83185 0.00000 0.00000 0.00000 + 6 4PZ -0.91550 0.00000 0.13985 0.00000 0.07256 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.63507 0.00000 0.00000 0.00000 + 9 5PZ 0.93426 0.00000 -0.57670 0.00000 0.19202 + 10 6D 0 0.04681 0.00000 -0.06024 0.00000 0.79099 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.31821 0.00000 0.00000 0.00000 + 13 6D+2 0.14249 0.00000 -0.18966 0.00000 -0.25987 + 14 6D-2 0.00000 0.00000 0.00000 0.61446 0.00000 + 15 2 H 1S -0.23935 0.37583 0.00808 0.00000 0.11632 + 16 2S 0.25354 -1.45263 -1.23194 0.00000 0.09647 + 17 3PX 0.00000 0.00000 0.00000 0.35745 0.00000 + 18 3PY -0.11146 0.21950 0.20564 0.00000 -0.07580 + 19 3PZ -0.01988 -0.12913 -0.13914 0.00000 -0.24893 + 20 3 H 1S -0.23935 -0.37583 0.00808 0.00000 0.11632 + 21 2S 0.25354 1.45263 -1.23194 0.00000 0.09647 + 22 3PX 0.00000 0.00000 0.00000 -0.35745 0.00000 + 23 3PY 0.11146 0.21950 -0.20564 0.00000 0.07580 + 24 3PZ -0.01988 0.12913 -0.13914 0.00000 -0.24893 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B1)--V (B2)--V + Eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919 + 1 1 C 1S 0.00000 0.00000 -0.04035 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.49173 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.02809 0.00000 0.00000 + 4 4PX 0.08279 0.00000 0.00000 -0.22750 0.00000 + 5 4PY 0.00000 -0.01570 0.00000 0.00000 0.26035 + 6 4PZ 0.00000 0.00000 -0.07819 0.00000 0.00000 + 7 5PX 0.09281 0.00000 0.00000 -0.32323 0.00000 + 8 5PY 0.00000 1.08766 0.00000 0.00000 -0.34654 + 9 5PZ 0.00000 0.00000 -0.47710 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.21256 0.00000 0.00000 + 11 6D+1 0.86476 0.00000 0.00000 0.58023 0.00000 + 12 6D-1 0.00000 -0.37458 0.00000 0.00000 1.00349 + 13 6D+2 0.00000 0.00000 -0.77618 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.53782 -0.55804 0.00000 0.41539 + 16 2S 0.00000 -0.35789 -0.12203 0.00000 -0.08627 + 17 3PX -0.24610 0.00000 0.00000 0.77373 0.00000 + 18 3PY 0.00000 -0.35731 -0.01227 0.00000 0.04373 + 19 3PZ 0.00000 -0.46475 0.46279 0.00000 -0.63649 + 20 3 H 1S 0.00000 0.53782 -0.55804 0.00000 -0.41539 + 21 2S 0.00000 0.35789 -0.12203 0.00000 0.08627 + 22 3PX -0.24610 0.00000 0.00000 0.77373 0.00000 + 23 3PY 0.00000 -0.35731 0.01227 0.00000 0.04373 + 24 3PZ 0.00000 0.46475 0.46279 0.00000 0.63649 + 21 22 23 24 + (A2)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 2.18184 2.22830 2.75844 2.92505 + 1 1 C 1S 0.00000 0.00803 0.00000 -0.05201 + 2 2S 0.00000 0.43349 0.00000 1.10205 + 3 3S 0.00000 0.15438 0.00000 1.70714 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 1.48120 0.00000 + 6 4PZ 0.00000 -0.36083 0.00000 -0.65019 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.01748 0.00000 + 9 5PZ 0.00000 -0.23585 0.00000 -0.29278 + 10 6D 0 0.00000 0.62976 0.00000 -0.72418 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -1.11687 0.00000 + 13 6D+2 0.00000 0.41057 0.00000 -1.43994 + 14 6D-2 1.08161 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.09958 -1.16326 -1.42811 + 16 2S 0.00000 -0.24847 -0.63670 -0.44392 + 17 3PX -0.80656 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.67156 1.10287 0.97518 + 19 3PZ 0.00000 0.44876 -0.26963 -0.78783 + 20 3 H 1S 0.00000 0.09958 1.16326 -1.42811 + 21 2S 0.00000 -0.24847 0.63670 -0.44392 + 22 3PX 0.80656 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.67156 1.10287 -0.97518 + 24 3PZ 0.00000 0.44876 0.26963 -0.78783 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03536 + 2 2S -0.06801 0.17911 + 3 3S -0.09198 0.18732 0.22418 + 4 4PX 0.00000 0.00000 0.00000 0.38979 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424 + 6 4PZ -0.02648 0.07161 0.16685 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31370 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805 + 9 5PZ -0.02370 0.06286 0.12880 0.00000 0.00000 + 10 6D 0 -0.00130 0.00200 0.00435 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00406 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969 + 13 6D+2 -0.00147 0.00163 0.00571 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03729 0.06950 0.03534 0.00000 0.14178 + 16 2S -0.00049 0.00120 -0.01339 0.00000 0.04964 + 17 3PX 0.00000 0.00000 0.00000 0.01290 0.00000 + 18 3PY 0.00532 -0.00944 -0.00664 0.00000 -0.00747 + 19 3PZ -0.00335 0.00619 0.00776 0.00000 0.00527 + 20 3 H 1S -0.03729 0.06950 0.03534 0.00000 -0.14178 + 21 2S -0.00049 0.00120 -0.01339 0.00000 -0.04964 + 22 3PX 0.00000 0.00000 0.00000 0.01290 0.00000 + 23 3PY -0.00532 0.00944 0.00664 0.00000 -0.00747 + 24 3PZ -0.00335 0.00619 0.00776 0.00000 -0.00527 + 6 7 8 9 10 + 6 4PZ 0.33238 + 7 5PX 0.00000 0.25245 + 8 5PY 0.00000 0.00000 0.02513 + 9 5PZ 0.23339 0.00000 0.00000 0.16486 + 10 6D 0 0.00822 0.00000 0.00000 0.00579 0.00020 + 11 6D+1 0.00000 0.00327 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000 + 13 6D+2 0.01384 0.00000 0.00000 0.00961 0.00034 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.09632 0.00000 0.05236 -0.06069 -0.00225 + 16 2S -0.04789 0.00000 0.01833 -0.03274 -0.00117 + 17 3PX 0.00000 0.01038 0.00000 0.00000 0.00000 + 18 3PY 0.00702 0.00000 -0.00276 0.00408 0.00016 + 19 3PZ 0.00666 0.00000 0.00194 0.00504 0.00017 + 20 3 H 1S -0.09632 0.00000 -0.05236 -0.06069 -0.00225 + 21 2S -0.04789 0.00000 -0.01833 -0.03274 -0.00117 + 22 3PX 0.00000 0.01038 0.00000 0.00000 0.00000 + 23 3PY -0.00702 0.00000 -0.00276 -0.00408 -0.00016 + 24 3PZ 0.00666 0.00000 -0.00194 0.00504 0.00017 + 11 12 13 14 15 + 11 6D+1 0.00004 + 12 6D-1 0.00000 0.00051 + 13 6D+2 0.00000 0.00000 0.00059 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00746 -0.00475 0.00000 0.18688 + 16 2S 0.00000 -0.00261 -0.00209 0.00000 0.05843 + 17 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00039 0.00038 0.00000 -0.01384 + 19 3PZ 0.00000 -0.00028 0.00024 0.00000 0.00476 + 20 3 H 1S 0.00000 0.00746 -0.00475 0.00000 -0.03131 + 21 2S 0.00000 0.00261 -0.00209 0.00000 -0.01797 + 22 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00039 -0.00038 0.00000 0.00234 + 24 3PZ 0.00000 0.00028 0.00024 0.00000 -0.00335 + 16 17 18 19 20 + 16 2S 0.02109 + 17 3PX 0.00000 0.00043 + 18 3PY -0.00379 0.00000 0.00119 + 19 3PZ 0.00079 0.00000 -0.00039 0.00042 + 20 3 H 1S -0.01797 0.00000 -0.00234 -0.00335 0.18688 + 21 2S -0.00567 0.00000 0.00023 -0.00204 0.05843 + 22 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 + 23 3PY -0.00023 0.00000 -0.00058 -0.00003 0.01384 + 24 3PZ -0.00204 0.00000 0.00003 0.00012 0.00476 + 21 22 23 24 + 21 2S 0.02109 + 22 3PX 0.00000 0.00043 + 23 3PY 0.00379 0.00000 0.00119 + 24 3PZ 0.00079 0.00000 0.00039 0.00042 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02843 + 2 2S -0.05096 0.13718 + 3 3S -0.06197 0.11354 0.09436 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424 + 6 4PZ 0.02049 -0.04392 -0.03643 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805 + 9 5PZ 0.00982 -0.01957 -0.01624 0.00000 0.00000 + 10 6D 0 -0.00013 -0.00088 -0.00072 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969 + 13 6D+2 0.00043 -0.00304 -0.00250 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04708 0.09357 0.07769 0.00000 0.14178 + 16 2S -0.00677 0.01665 0.01379 0.00000 0.04964 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00585 -0.01073 -0.00892 0.00000 -0.00747 + 19 3PZ -0.00221 0.00338 0.00282 0.00000 0.00527 + 20 3 H 1S -0.04708 0.09357 0.07769 0.00000 -0.14178 + 21 2S -0.00677 0.01665 0.01379 0.00000 -0.04964 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00585 0.01073 0.00892 0.00000 -0.00747 + 24 3PZ -0.00221 0.00338 0.00282 0.00000 -0.00527 + 6 7 8 9 10 + 6 4PZ 0.01408 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.02513 + 9 5PZ 0.00627 0.00000 0.00000 0.00280 + 10 6D 0 0.00028 0.00000 0.00000 0.00012 0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000 + 13 6D+2 0.00097 0.00000 0.00000 0.00043 0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03001 0.00000 0.05236 -0.01338 -0.00059 + 16 2S -0.00533 0.00000 0.01833 -0.00238 -0.00011 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00344 0.00000 -0.00276 0.00154 0.00007 + 19 3PZ -0.00109 0.00000 0.00194 -0.00049 -0.00002 + 20 3 H 1S -0.03001 0.00000 -0.05236 -0.01338 -0.00059 + 21 2S -0.00533 0.00000 -0.01833 -0.00238 -0.00011 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00344 0.00000 -0.00276 -0.00154 -0.00007 + 24 3PZ -0.00109 0.00000 -0.00194 -0.00049 -0.00002 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00051 + 13 6D+2 0.00000 0.00000 0.00007 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00746 -0.00207 0.00000 0.17307 + 16 2S 0.00000 -0.00261 -0.00037 0.00000 0.04956 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00039 0.00024 0.00000 -0.01309 + 19 3PZ 0.00000 -0.00028 -0.00007 0.00000 0.00637 + 20 3 H 1S 0.00000 0.00746 -0.00207 0.00000 -0.04512 + 21 2S 0.00000 0.00261 -0.00037 0.00000 -0.02684 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00039 -0.00024 0.00000 0.00159 + 24 3PZ 0.00000 0.00028 -0.00007 0.00000 -0.00173 + 16 17 18 19 20 + 16 2S 0.01540 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00332 0.00000 0.00115 + 19 3PZ 0.00183 0.00000 -0.00048 0.00023 + 20 3 H 1S -0.02684 0.00000 -0.00159 -0.00173 0.17307 + 21 2S -0.01135 0.00000 0.00071 -0.00101 0.04956 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00071 0.00000 -0.00054 0.00005 0.01309 + 24 3PZ -0.00101 0.00000 -0.00005 -0.00007 0.00637 + 21 22 23 24 + 21 2S 0.01540 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00332 0.00000 0.00115 + 24 3PZ 0.00183 0.00000 0.00048 0.00023 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06379 + 2 2S -0.02453 0.31628 + 3 3S -0.02765 0.24081 0.31855 + 4 4PX 0.00000 0.00000 0.00000 0.38979 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36849 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16650 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07223 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404 + 16 2S -0.00066 0.00850 0.00030 0.00000 0.01909 + 17 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 + 18 3PY -0.00106 0.00757 0.00350 0.00000 0.00469 + 19 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243 + 20 3 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404 + 21 2S -0.00066 0.00850 0.00030 0.00000 0.01909 + 22 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 + 23 3PY -0.00106 0.00757 0.00350 0.00000 0.00469 + 24 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243 + 6 7 8 9 10 + 6 4PZ 0.34646 + 7 5PX 0.00000 0.25245 + 8 5PY 0.00000 0.00000 0.05026 + 9 5PZ 0.12721 0.00000 0.00000 0.16765 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00021 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031 + 16 2S 0.00436 0.00000 0.01789 0.00730 0.00003 + 17 3PX 0.00000 0.00305 0.00000 0.00000 0.00000 + 18 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002 + 19 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004 + 20 3 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031 + 21 2S 0.00436 0.00000 0.01789 0.00730 0.00003 + 22 3PX 0.00000 0.00305 0.00000 0.00000 0.00000 + 23 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002 + 24 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004 + 11 12 13 14 15 + 11 6D+1 0.00004 + 12 6D-1 0.00000 0.00102 + 13 6D+2 0.00000 0.00000 0.00066 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00378 0.00203 0.00000 0.35995 + 16 2S 0.00000 0.00025 0.00014 0.00000 0.07396 + 17 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00017 0.00003 0.00000 0.00000 + 19 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00378 0.00203 0.00000 -0.00231 + 21 2S 0.00000 0.00025 0.00014 0.00000 -0.00772 + 22 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00017 0.00003 0.00000 0.00015 + 24 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.03648 + 17 3PX 0.00000 0.00043 + 18 3PY 0.00000 0.00000 0.00233 + 19 3PZ 0.00000 0.00000 0.00000 0.00066 + 20 3 H 1S -0.00772 0.00000 0.00015 0.00000 0.35995 + 21 2S -0.00719 0.00000 -0.00012 0.00000 0.07396 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00012 0.00000 0.00006 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 + 21 2S 0.03648 + 22 3PX 0.00000 0.00043 + 23 3PY 0.00000 0.00000 0.00233 + 24 3PZ 0.00000 0.00000 0.00000 0.00066 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99862 0.99943 0.99919 0.00023 + 2 2S 0.68021 0.37315 0.30706 0.06609 + 3 3S 0.64602 0.37501 0.27101 0.10400 + 4 4PX 0.56216 0.56216 0.00000 0.56216 + 5 4PY 0.70122 0.35061 0.35061 0.00000 + 6 4PZ 0.52815 0.49918 0.02897 0.47020 + 7 5PX 0.42506 0.42506 0.00000 0.42506 + 8 5PY 0.26740 0.13370 0.13370 0.00000 + 9 5PZ 0.34570 0.33257 0.01313 0.31944 + 10 6D 0 0.00077 0.00063 0.00014 0.00048 + 11 6D+1 -0.00001 -0.00001 0.00000 -0.00001 + 12 6D-1 0.00915 0.00458 0.00458 0.00000 + 13 6D+2 0.00498 0.00359 0.00139 0.00220 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72864 0.37246 0.35618 0.01629 + 16 2S 0.15262 0.07570 0.07691 -0.00121 + 17 3PX 0.00639 0.00639 0.00000 0.00639 + 18 3PY 0.02017 0.01023 0.00994 0.00029 + 19 3PZ 0.00747 0.00539 0.00208 0.00331 + 20 3 H 1S 0.72864 0.37246 0.35618 0.01629 + 21 2S 0.15262 0.07570 0.07691 -0.00121 + 22 3PX 0.00639 0.00639 0.00000 0.00639 + 23 3PY 0.02017 0.01023 0.00994 0.00029 + 24 3PZ 0.00747 0.00539 0.00208 0.00331 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.384801 0.392314 0.392314 + 2 H 0.392314 0.547777 -0.024805 + 3 H 0.392314 -0.024805 0.547777 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 1.976435 -0.013289 -0.013289 + 2 H -0.013289 0.032303 0.006058 + 3 H -0.013289 0.006058 0.032303 + Mulliken charges and spin densities: + 1 2 + 1 C -0.169429 1.949857 + 2 H 0.084714 0.025072 + 3 H 0.084714 0.025072 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 23.9594 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.5416 Tot= 0.5416 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.0282 YY= -5.8575 ZZ= -7.5466 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8841 YY= 1.2866 ZZ= -0.4025 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8431 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2949 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9044 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.0191 YYYY= -12.9945 ZZZZ= -9.6611 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2247 XXZZ= -3.1276 YYZZ= -3.9426 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.140519694204D+00 E-N=-1.027517764059D+02 KE= 3.888099585440D+01 + Symmetry A1 KE= 3.580933716206D+01 + Symmetry A2 KE= 3.211248695912D-35 + Symmetry B1 KE= 1.154672654703D+00 + Symmetry B2 KE= 1.916986037637D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.268214 16.039785 + 2 (A1)--O -0.939172 1.248400 + 3 (B2)--O -0.621200 0.958493 + 4 (A1)--O -0.445194 1.232968 + 5 (B1)--O -0.400459 1.154673 + 6 (A1)--V 0.197953 0.652455 + 7 (B2)--V 0.255913 0.548148 + 8 (A1)--V 0.587316 1.282193 + 9 (B2)--V 0.657532 1.159408 + 10 (B1)--V 0.671275 1.861497 + 11 (A1)--V 0.675305 1.906407 + 12 (B2)--V 0.898101 2.206016 + 13 (A1)--V 0.994923 2.060302 + 14 (A2)--V 1.155705 1.700168 + 15 (A1)--V 1.284055 1.849942 + 16 (B1)--V 1.296460 1.864097 + 17 (B2)--V 1.543545 2.030415 + 18 (A1)--V 1.725041 2.282633 + 19 (B1)--V 1.871251 2.311361 + 20 (B2)--V 2.089187 2.648075 + 21 (A2)--V 2.181840 2.621420 + 22 (A1)--V 2.228296 2.824163 + 23 (B2)--V 2.758435 4.511894 + 24 (A1)--V 2.925046 4.249825 + Total kinetic energy from orbitals= 4.126863607747D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.39661 222.93469 79.54864 74.36301 + 2 H(1) 0.01196 26.73086 9.53824 8.91646 + 3 H(1) 0.01196 26.73086 9.53824 8.91646 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.679515 -1.057911 0.378396 + 2 Atom -0.052328 0.093725 -0.041397 + 3 Atom -0.052328 0.093725 -0.041397 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.080458 + 3 Atom 0.000000 0.000000 0.080458 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0579 -141.961 -50.655 -47.353 0.0000 1.0000 0.0000 + 1 C(13) Bbb 0.3784 50.777 18.119 16.937 0.0000 0.0000 1.0000 + Bcc 0.6795 91.184 32.537 30.416 1.0000 0.0000 0.0000 + + Baa -0.0789 -42.096 -15.021 -14.042 0.0000 0.4225 0.9064 + 2 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000 + Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 -0.4225 + + Baa -0.0789 -42.096 -15.021 -14.042 0.0000 -0.4225 0.9064 + 3 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000 + Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 0.4225 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2(3)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H, + 1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-3 + 8.9214315\MP2=-39.0190889\MP3=-39.0363012\PUHF=-38.9214315\PMP2-0=-39. + 0190889\MP4SDQ=-39.0389643\CCSD=-39.0397029\CCSD(T)=-39.0414868\RMSD=1 + .663e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. + + -- AGNES ALLEN'S LAW FROM + PAUL DICKSON'S "THE OFFICIAL RULES" + Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:09 2019. diff --git a/Ref/Molecules/g09/VDZ/CH2_3B1.xyz b/Ref/Molecules/g09/VDZ/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/Ref/Molecules/g09/CH3.inp b/Ref/Molecules/g09/VDZ/CH3.inp similarity index 63% rename from Ref/Molecules/g09/CH3.inp rename to Ref/Molecules/g09/VDZ/CH3.inp index d57f246..d355ff2 100644 --- a/Ref/Molecules/g09/CH3.inp +++ b/Ref/Molecules/g09/VDZ/CH3.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 @@ -7,4 +7,5 @@ C H,1,CH H,1,CH,2,120. H,1,CH,2,120.,3,180.,0 + CH=1.08130823 diff --git a/Ref/Molecules/g09/VDZ/CH3.out b/Ref/Molecules/g09/VDZ/CH3.out new file mode 100644 index 0000000..07b2a0e --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH3.out @@ -0,0 +1,1274 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3.inp + Output=CH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39847.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39848. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 CH + H 1 CH 2 120. + H 1 CH 2 120. 3 180. 0 + Variables: + CH 1.08131 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.081308 + 3 1 0 0.936440 0.000000 -0.540654 + 4 1 0 -0.936440 0.000000 -0.540654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 H 1.081308 0.000000 + 3 H 1.081308 1.872881 0.000000 + 4 H 1.081308 1.872881 1.872881 0.000000 + Stoichiometry CH3(2) + Framework group D3H[O(C),3C2(H)] + Deg. of freedom 1 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 1.081308 0.000000 + 3 1 0 0.936440 -0.540654 0.000000 + 4 1 0 -0.936440 -0.540654 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 + Leave Link 202 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 37 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 2.043376419935 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 2.043376419935 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 2.043376419935 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 -1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 -1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 -1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 9.6565912257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 29 RedAO= T EigKep= 4.74D-02 NBF= 14 2 8 5 + NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 8 5 + Leave Link 302 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -39.6237859263969 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') + (A1') (E") (E") (A2') (E') (E') (A1') (A2") (E") + (E") (E') (E') (A1') (E') (E') + The electronic state of the initial guess is 2-A2". + Leave Link 401 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=953029. + IVT= 21868 IEndB= 21868 NGot= 33554432 MDV= 33478220 + LenX= 33478220 LenY= 33476879 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -39.5021310334727 + DIIS: error= 4.74D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -39.5021310334727 IErMin= 1 ErrMin= 4.74D-02 + ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-02 BMatP= 6.22D-02 + IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.238 Goal= None Shift= 0.000 + GapD= 0.238 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.67D-03 MaxDP=1.50D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -39.5322914250872 Delta-E= -0.030160391614 Rises=F Damp=T + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -39.5322914250872 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-03 BMatP= 6.22D-02 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: -0.415D+00 0.141D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.351D+00 0.135D+01 + Gap= 0.271 Goal= None Shift= 0.000 + RMSDP=2.26D-03 MaxDP=3.01D-02 DE=-3.02D-02 OVMax= 7.37D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -39.5594232293965 Delta-E= -0.027131804309 Rises=F Damp=F + DIIS: error= 3.76D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -39.5594232293965 IErMin= 3 ErrMin= 3.76D-03 + ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 8.70D-03 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 + Coeff-Com: -0.649D-01 0.802D-01 0.985D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.625D-01 0.772D-01 0.985D+00 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=5.00D-04 MaxDP=1.11D-02 DE=-2.71D-02 OVMax= 9.37D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -39.5596225869956 Delta-E= -0.000199357599 Rises=F Damp=F + DIIS: error= 6.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -39.5596225869956 IErMin= 4 ErrMin= 6.60D-04 + ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 1.74D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 + Coeff-Com: 0.771D-02 0.647D-02-0.297D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.766D-02 0.643D-02-0.295D+00 0.128D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=1.47D-04 MaxDP=3.42D-03 DE=-1.99D-04 OVMax= 2.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -39.5596339519645 Delta-E= -0.000011364969 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -39.5596339519645 IErMin= 5 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 6.57D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=2.53D-05 MaxDP=6.58D-04 DE=-1.14D-05 OVMax= 5.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -39.5596342548397 Delta-E= -0.000000302875 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -39.5596342548397 IErMin= 6 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01 + Coeff: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=8.98D-05 DE=-3.03D-07 OVMax= 7.52D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -39.5596342593184 Delta-E= -0.000000004479 Rises=F Damp=F + DIIS: error= 1.52D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -39.5596342593184 IErMin= 7 ErrMin= 1.52D-06 + ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00 + Coeff-Com: 0.143D+01 + Coeff: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00 + Coeff: 0.143D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=5.41D-07 MaxDP=8.23D-06 DE=-4.48D-09 OVMax= 6.77D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -39.5596342593992 Delta-E= -0.000000000081 Rises=F Damp=F + DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -39.5596342593992 IErMin= 8 ErrMin= 2.40D-07 + ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 3.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01 + Coeff-Com: -0.110D+00 0.110D+01 + Coeff: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01 + Coeff: -0.110D+00 0.110D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=4.81D-08 MaxDP=1.34D-06 DE=-8.09D-11 OVMax= 1.12D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -39.5596342594001 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.47D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -39.5596342594001 IErMin= 9 ErrMin= 1.47D-08 + ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-15 BMatP= 5.55D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02 + Coeff-Com: 0.191D-01-0.246D+00 0.123D+01 + Coeff: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02 + Coeff: 0.191D-01-0.246D+00 0.123D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=3.47D-09 MaxDP=9.42D-08 DE=-9.09D-13 OVMax= 7.87D-08 + + SCF Done: E(ROHF) = -39.5596342594 A.U. after 9 cycles + NFock= 9 Conv=0.35D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.948331136257D+01 PE=-1.110120207199D+02 EE= 2.231248387218D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.68D-05 + Largest core mixing into a valence orbital is 2.75D-05 + Largest valence mixing into a core orbital is 1.18D-04 + Largest core mixing into a valence orbital is 4.89D-05 + Range of M.O.s used for correlation: 2 29 + NBasis= 29 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25 + Singles contribution to E2= -0.2415641068D-02 + Leave Link 801 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33371079 + LASXX= 10057 LTotXX= 10057 LenRXX= 21792 + LTotAB= 11735 MaxLAS= 41440 LenRXY= 0 + NonZer= 31849 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1505024 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33371079 + LASXX= 8074 LTotXX= 8074 LenRXX= 15046 + LTotAB= 6972 MaxLAS= 31080 LenRXY= 0 + NonZer= 23120 LenScr= 720896 LnRSAI= 31080 + LnScr1= 720896 LExtra= 0 Total= 1487918 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6320003685D-02 E2= -0.1779022838D-01 + alpha-beta T2 = 0.3469752638D-01 E2= -0.1039488591D+00 + beta-beta T2 = 0.2320874752D-02 E2= -0.6722433715D-02 + ANorm= 0.1022149642D+01 + E2 = -0.1308771622D+00 EUMP2 = -0.39690511421646D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.39559634259D+02 E(PMP2)= -0.39690511422D+02 + Leave Link 804 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=917971. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.21639097D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6562146D-02 conv= 1.00D-05. + RLE energy= -0.1288075350 + E3= -0.19526444D-01 EROMP3= -0.39710037866D+02 + E4(SDQ)= -0.26400401D-02 ROMP4(SDQ)= -0.39712677906D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12877262 E(Corr)= -39.688406880 + NORM(A)= 0.10213827D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5311656D-01 conv= 1.00D-05. + RLE energy= -0.1311686159 + DE(Corr)= -0.14798878 E(CORR)= -39.707623043 Delta=-1.92D-02 + NORM(A)= 0.10222001D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3960912D-01 conv= 1.00D-05. + RLE energy= -0.1445298030 + DE(Corr)= -0.14847460 E(CORR)= -39.708108855 Delta=-4.86D-04 + NORM(A)= 0.10275624D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.8763212D-02 conv= 1.00D-05. + RLE energy= -0.1536060214 + DE(Corr)= -0.15149709 E(CORR)= -39.711131349 Delta=-3.02D-03 + NORM(A)= 0.10320241D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.4588582D-03 conv= 1.00D-05. + RLE energy= -0.1546885485 + DE(Corr)= -0.15364236 E(CORR)= -39.713276620 Delta=-2.15D-03 + NORM(A)= 0.10326504D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.2725646D-03 conv= 1.00D-05. + RLE energy= -0.1536736652 + DE(Corr)= -0.15390370 E(CORR)= -39.713537955 Delta=-2.61D-04 + NORM(A)= 0.10321393D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.9882665D-04 conv= 1.00D-05. + RLE energy= -0.1536815914 + DE(Corr)= -0.15367809 E(CORR)= -39.713312347 Delta= 2.26D-04 + NORM(A)= 0.10321442D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.3962956D-05 conv= 1.00D-05. + RLE energy= -0.1536796376 + DE(Corr)= -0.15367980 E(CORR)= -39.713314058 Delta=-1.71D-06 + NORM(A)= 0.10321429D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.6922920D-05 conv= 1.00D-05. + RLE energy= -0.1536795811 + DE(Corr)= -0.15367950 E(CORR)= -39.713313760 Delta= 2.98D-07 + NORM(A)= 0.10321428D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.2283050D-06 conv= 1.00D-05. + RLE energy= -0.1536795321 + DE(Corr)= -0.15367953 E(CORR)= -39.713313793 Delta=-3.25D-08 + NORM(A)= 0.10321428D+01 + CI/CC converged in 10 iterations to DelEn=-3.25D-08 Conv= 1.00D-07 ErrA1= 7.23D-06 Conv= 1.00D-05 + Largest amplitude= 4.18D-02 + Time for triples= 5.05 seconds. + T4(CCSD)= -0.26550035D-02 + T5(CCSD)= 0.21430870D-04 + CCSD(T)= -0.39715947366D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') + (A1') (E") (E") (A2') (E') (E') (A1') (A2") (E") + (E") (E') (E') (A1') (E') (E') + The electronic state is 2-A2". + Alpha occ. eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369 + Alpha virt. eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220 + Alpha virt. eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695 + Alpha virt. eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103 + Alpha virt. eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426 + Alpha virt. eigenvalues -- 2.39426 2.79335 2.86184 2.86184 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1')--O (A1')--O (E')--O (E')--O (A2")--O + Eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369 + 1 1 C 1S 0.99736 -0.19072 0.00000 0.00000 0.00000 + 2 2S 0.01766 0.37378 0.00000 0.00000 0.00000 + 3 3S -0.00661 0.29410 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.42687 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.42687 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.59934 + 7 5PX 0.00000 0.00000 0.17992 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.17992 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.52261 + 10 6D 0 -0.00072 -0.00338 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.02375 0.00000 + 14 6D-2 0.00000 0.00000 -0.02375 0.00000 0.00000 + 15 2 H 1S -0.00046 0.20552 0.00000 0.37475 0.00000 + 16 2S 0.00124 0.03063 0.00000 0.13971 0.00000 + 17 3PX 0.00000 0.00000 0.01258 0.00000 0.00000 + 18 3PY 0.00053 -0.02835 0.00000 -0.02252 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 + 20 3 H 1S -0.00046 0.20552 0.32454 -0.18737 0.00000 + 21 2S 0.00124 0.03063 0.12099 -0.06985 0.00000 + 22 3PX 0.00046 -0.02455 -0.01375 0.01520 0.00000 + 23 3PY -0.00026 0.01417 0.01520 0.00380 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 + 25 4 H 1S -0.00046 0.20552 -0.32454 -0.18737 0.00000 + 26 2S 0.00124 0.03063 -0.12099 -0.06985 0.00000 + 27 3PX -0.00046 0.02455 -0.01375 -0.01520 0.00000 + 28 3PY -0.00026 0.01417 -0.01520 0.00380 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 + 6 7 8 9 10 + (A1')--V (E')--V (E')--V (E')--V (E')--V + Eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220 + 1 1 C 1S -0.12799 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.11109 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.19918 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.29756 0.00000 -0.30197 0.00000 + 5 4PY 0.00000 0.00000 -0.29756 0.00000 -0.30197 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 -1.45840 0.00000 1.46112 0.00000 + 8 5PY 0.00000 0.00000 -1.45840 0.00000 1.46112 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.02349 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.02460 0.00000 0.12331 + 14 6D-2 0.00000 0.02460 0.00000 0.12331 0.00000 + 15 2 H 1S -0.03283 0.00000 0.01337 0.00000 -0.77987 + 16 2S -1.04215 0.00000 2.19577 0.00000 -0.22912 + 17 3PX 0.00000 -0.00365 0.00000 0.07043 0.00000 + 18 3PY 0.01796 0.00000 -0.02775 0.00000 -0.00515 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.03283 0.01157 -0.00668 -0.67539 0.38994 + 21 2S -1.04215 1.90159 -1.09788 -0.19843 0.11456 + 22 3PX 0.01556 -0.02172 0.01043 0.01375 0.03272 + 23 3PY -0.00898 0.01043 -0.00968 0.03272 0.05153 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.03283 -0.01157 -0.00668 0.67539 0.38994 + 26 2S -1.04215 -1.90159 -1.09788 0.19843 0.11456 + 27 3PX -0.01556 -0.02172 -0.01043 0.01375 -0.03272 + 28 3PY -0.00898 -0.01043 -0.00968 -0.03272 0.05153 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (A2")--V (A1')--V (E')--V (E')--V (A1')--V + Eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695 + 1 1 C 1S 0.00000 0.08609 0.00000 0.00000 -0.01072 + 2 2S 0.00000 0.07071 0.00000 0.00000 -1.81168 + 3 3S 0.00000 -0.56201 0.00000 0.00000 4.03023 + 4 4PX 0.00000 0.00000 0.00000 -0.83390 0.00000 + 5 4PY 0.00000 0.00000 -0.83390 0.00000 0.00000 + 6 4PZ -0.99188 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.72398 0.00000 + 8 5PY 0.00000 0.00000 1.72398 0.00000 0.00000 + 9 5PZ 1.08780 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 -0.28146 0.00000 0.00000 -0.05045 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.34186 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.34186 0.00000 + 15 2 H 1S 0.00000 0.66530 0.35052 0.00000 -0.08154 + 16 2S 0.00000 -0.25409 -1.71198 0.00000 -0.96456 + 17 3PX 0.00000 0.00000 0.00000 -0.07023 0.00000 + 18 3PY 0.00000 0.11758 0.28926 0.00000 0.18965 + 19 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.66530 -0.17526 0.30356 -0.08154 + 21 2S 0.00000 -0.25409 0.85599 -1.48262 -0.96456 + 22 3PX 0.00000 0.10183 -0.15566 0.19938 0.16424 + 23 3PY 0.00000 -0.05879 0.01964 -0.15566 -0.09482 + 24 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.66530 -0.17526 -0.30356 -0.08154 + 26 2S 0.00000 -0.25409 0.85599 1.48262 -0.96456 + 27 3PX 0.00000 -0.10183 0.15566 0.19938 -0.16424 + 28 3PY 0.00000 -0.05879 0.01964 0.15566 -0.09482 + 29 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (E")--V (E")--V (A2')--V (E')--V (E')--V + Eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.00809 + 5 4PY 0.00000 0.00000 0.00000 -0.00809 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.17561 + 8 5PY 0.00000 0.00000 0.00000 1.17561 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.63159 0.00000 0.00000 0.00000 + 12 6D-1 0.63159 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.50445 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.50445 + 15 2 H 1S 0.00000 0.00000 0.00000 -0.74437 0.00000 + 16 2S 0.00000 0.00000 0.00000 -0.33315 0.00000 + 17 3PX 0.00000 0.00000 0.59501 0.00000 -0.56955 + 18 3PY 0.00000 0.00000 0.00000 -0.27958 0.00000 + 19 3PZ 0.40888 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00000 0.37218 -0.64464 + 21 2S 0.00000 0.00000 0.00000 0.16658 -0.28852 + 22 3PX 0.00000 0.00000 -0.29751 -0.12556 -0.35207 + 23 3PY 0.00000 0.00000 -0.51530 -0.49706 -0.12556 + 24 3PZ -0.20444 0.35410 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00000 0.37218 0.64464 + 26 2S 0.00000 0.00000 0.00000 0.16658 0.28852 + 27 3PX 0.00000 0.00000 -0.29751 0.12556 -0.35207 + 28 3PY 0.00000 0.00000 0.51530 -0.49706 0.12556 + 29 3PZ -0.20444 -0.35410 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (A1')--V (A2")--V (E")--V (E")--V (E')--V + Eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426 + 1 1 C 1S -0.05733 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.62503 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.49469 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.59061 + 6 4PZ 0.00000 -0.29800 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.59487 + 9 5PZ 0.00000 -0.41504 0.00000 0.00000 0.00000 + 10 6D 0 -1.05056 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 1.02968 0.00000 + 12 6D-1 0.00000 0.00000 1.02968 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.72226 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.54650 0.00000 0.00000 0.00000 -0.00094 + 16 2S -0.13493 0.00000 0.00000 0.00000 -0.64540 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY -0.13978 0.00000 0.00000 0.00000 0.56291 + 19 3PZ 0.00000 0.66847 -0.90330 0.00000 0.00000 + 20 3 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047 + 21 2S -0.13493 0.00000 0.00000 0.00000 0.32270 + 22 3PX -0.12106 0.00000 0.00000 0.00000 -0.61181 + 23 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677 + 24 3PZ 0.00000 0.66847 0.45165 -0.78228 0.00000 + 25 4 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047 + 26 2S -0.13493 0.00000 0.00000 0.00000 0.32270 + 27 3PX 0.12106 0.00000 0.00000 0.00000 0.61181 + 28 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677 + 29 3PZ 0.00000 0.66847 0.45165 0.78228 0.00000 + 26 27 28 29 + (E')--V (A1')--V (E')--V (E')--V + Eigenvalues -- 2.39426 2.79335 2.86184 2.86184 + 1 1 C 1S 0.00000 -0.04955 0.00000 0.00000 + 2 2S 0.00000 1.39123 0.00000 0.00000 + 3 3S 0.00000 1.81782 0.00000 0.00000 + 4 4PX -0.59061 0.00000 0.00000 -1.37449 + 5 4PY 0.00000 0.00000 -1.37449 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.59487 0.00000 0.00000 -0.73800 + 8 5PY 0.00000 0.00000 -0.73800 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 -0.92229 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 1.61470 0.00000 + 14 6D-2 -0.72226 0.00000 0.00000 1.61470 + 15 2 H 1S 0.00000 -0.93552 1.51483 0.00000 + 16 2S 0.00000 -0.39249 0.47660 0.00000 + 17 3PX 0.85000 0.00000 0.00000 -0.45791 + 18 3PY 0.00000 0.99548 -1.25673 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00081 -0.93552 -0.75741 1.31188 + 21 2S 0.55893 -0.39249 -0.23830 0.41275 + 22 3PX -0.20968 0.86211 0.34590 -1.05702 + 23 3PY 0.61181 -0.49774 -0.65761 0.34590 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00081 -0.93552 -0.75741 -1.31188 + 26 2S -0.55893 -0.39249 -0.23830 -0.41275 + 27 3PX -0.20968 -0.86211 -0.34590 -1.05702 + 28 3PY -0.61181 -0.49774 -0.65761 -0.34590 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03111 + 2 2S -0.05367 0.14002 + 3 3S -0.06268 0.10981 0.08654 + 4 4PX 0.00000 0.00000 0.00000 0.18222 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00007 -0.00128 -0.00099 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01014 + 14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000 + 15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997 + 16 2S -0.00461 0.01147 0.00900 0.00000 0.05964 + 17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000 + 18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999 + 21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982 + 22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649 + 23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999 + 26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982 + 27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649 + 28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.35921 + 7 5PX 0.00000 0.03237 + 8 5PY 0.00000 0.00000 0.03237 + 9 5PZ 0.31322 0.00000 0.00000 0.27312 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00427 0.00000 0.00000 + 14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069 + 16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010 + 17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010 + 19 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 + 20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069 + 21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010 + 22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008 + 23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005 + 24 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 + 25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069 + 26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010 + 27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008 + 28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005 + 29 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00056 + 14 6D-2 0.00000 0.00000 0.00000 0.00056 + 15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268 + 16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865 + 17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798 + 21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988 + 22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065 + 23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798 + 26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988 + 27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065 + 28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.02046 + 17 3PX 0.00000 0.00016 + 18 3PY -0.00401 0.00000 0.00131 + 19 3PZ 0.00000 0.00000 0.00000 0.00038 + 20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268 + 21 2S -0.00882 0.00152 0.00071 0.00000 0.05865 + 22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236 + 23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713 + 24 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 + 25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798 + 26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988 + 27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343 + 28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 + 21 22 23 24 25 + 21 2S 0.02046 + 22 3PX -0.00348 0.00102 + 23 3PY 0.00201 -0.00050 0.00045 + 24 3PZ 0.00000 0.00000 0.00000 0.00038 + 25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268 + 26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865 + 27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236 + 28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 + 26 27 28 29 + 26 2S 0.02046 + 27 3PX 0.00348 0.00102 + 28 3PY 0.00201 0.00050 0.00045 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03111 + 2 2S -0.05367 0.14002 + 3 3S -0.06268 0.10981 0.08654 + 4 4PX 0.00000 0.00000 0.00000 0.18222 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00007 -0.00128 -0.00099 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01014 + 14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000 + 15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997 + 16 2S -0.00461 0.01147 0.00900 0.00000 0.05964 + 17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000 + 18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999 + 21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982 + 22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649 + 23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999 + 26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982 + 27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649 + 28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.03237 + 8 5PY 0.00000 0.00000 0.03237 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00427 0.00000 0.00000 + 14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069 + 16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010 + 17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069 + 21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010 + 22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008 + 23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069 + 26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010 + 27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008 + 28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00056 + 14 6D-2 0.00000 0.00000 0.00000 0.00056 + 15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268 + 16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865 + 17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798 + 21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988 + 22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065 + 23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798 + 26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988 + 27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065 + 28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.02046 + 17 3PX 0.00000 0.00016 + 18 3PY -0.00401 0.00000 0.00131 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268 + 21 2S -0.00882 0.00152 0.00071 0.00000 0.05865 + 22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236 + 23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798 + 26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988 + 27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343 + 28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 0.02046 + 22 3PX -0.00348 0.00102 + 23 3PY 0.00201 -0.00050 0.00045 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268 + 26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865 + 27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236 + 28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 + 26 2S 0.02046 + 27 3PX 0.00348 0.00102 + 28 3PY 0.00201 0.00050 0.00045 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06221 + 2 2S -0.02213 0.28004 + 3 3S -0.02252 0.17579 0.17308 + 4 4PX 0.00000 0.00000 0.00000 0.36444 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36444 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08153 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08153 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00428 0.05292 0.05597 0.00000 0.12756 + 16 2S -0.00083 0.01092 0.01331 0.00000 0.02493 + 17 3PX 0.00000 0.00000 0.00000 0.00244 0.00000 + 18 3PY -0.00122 0.00864 0.00408 0.00000 0.00792 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189 + 21 2S -0.00083 0.01092 0.01331 0.01870 0.00623 + 22 3PX -0.00092 0.00648 0.00306 0.00296 0.00359 + 23 3PY -0.00031 0.00216 0.00102 0.00359 0.00022 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189 + 26 2S -0.00083 0.01092 0.01331 0.01870 0.00623 + 27 3PX -0.00092 0.00648 0.00306 0.00296 0.00359 + 28 3PY -0.00031 0.00216 0.00102 0.00359 0.00022 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.35921 + 7 5PX 0.00000 0.06474 + 8 5PY 0.00000 0.00000 0.06474 + 9 5PZ 0.16625 0.00000 0.00000 0.27312 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.07603 0.00000 0.00028 + 16 2S 0.00000 0.00000 0.02666 0.00000 0.00001 + 17 3PX 0.00000 0.00133 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00011 0.00000 0.00002 + 19 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 20 3 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028 + 21 2S 0.00000 0.01999 0.00666 0.00000 0.00001 + 22 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001 + 23 3PY 0.00000 0.00073 0.00030 0.00000 0.00000 + 24 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 25 4 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028 + 26 2S 0.00000 0.01999 0.00666 0.00000 0.00001 + 27 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001 + 28 3PY 0.00000 0.00073 0.00030 0.00000 0.00000 + 29 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00113 + 14 6D-2 0.00000 0.00000 0.00000 0.00113 + 15 2 H 1S 0.00000 0.00000 0.00626 0.00000 0.36535 + 16 2S 0.00000 0.00000 0.00045 0.00000 0.08033 + 17 3PX 0.00000 0.00000 0.00000 -0.00027 0.00000 + 18 3PY 0.00000 0.00000 0.00015 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245 + 21 2S 0.00000 0.00000 0.00011 0.00034 -0.00801 + 22 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004 + 23 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245 + 26 2S 0.00000 0.00000 0.00011 0.00034 -0.00801 + 27 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004 + 28 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.04092 + 17 3PX 0.00000 0.00032 + 18 3PY 0.00000 0.00000 0.00262 + 19 3PZ 0.00000 0.00000 0.00000 0.00038 + 20 3 H 1S -0.00801 0.00023 0.00016 0.00000 0.36535 + 21 2S -0.00822 0.00021 -0.00017 0.00000 0.08033 + 22 3PX -0.00019 0.00000 0.00003 0.00000 0.00000 + 23 3PY 0.00023 0.00002 0.00006 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00801 0.00023 0.00016 0.00000 -0.00245 + 26 2S -0.00822 0.00021 -0.00017 0.00000 -0.00801 + 27 3PX -0.00019 0.00000 0.00003 0.00000 0.00039 + 28 3PY 0.00023 0.00002 0.00006 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 0.04092 + 22 3PX 0.00000 0.00205 + 23 3PY 0.00000 0.00000 0.00089 + 24 3PZ 0.00000 0.00000 0.00000 0.00038 + 25 4 H 1S -0.00801 0.00039 0.00000 0.00000 0.36535 + 26 2S -0.00822 0.00004 0.00000 0.00000 0.08033 + 27 3PX 0.00004 0.00011 0.00000 0.00000 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 + 26 2S 0.04092 + 27 3PX 0.00000 0.00205 + 28 3PY 0.00000 0.00000 0.00089 + 29 3PZ 0.00000 0.00000 0.00000 0.00038 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99857 0.99928 0.99928 0.00000 + 2 2S 0.65115 0.32557 0.32557 0.00000 + 3 3S 0.54640 0.27320 0.27320 0.00000 + 4 4PX 0.69024 0.34512 0.34512 0.00000 + 5 4PY 0.69024 0.34512 0.34512 0.00000 + 6 4PZ 0.53344 0.53344 0.00000 0.53344 + 7 5PX 0.30247 0.15123 0.15123 0.00000 + 8 5PY 0.30247 0.15123 0.15123 0.00000 + 9 5PZ 0.44839 0.44839 0.00000 0.44839 + 10 6D 0 0.00094 0.00047 0.00047 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.01100 0.00550 0.00550 0.00000 + 14 6D-2 0.01100 0.00550 0.00550 0.00000 + 15 2 H 1S 0.74029 0.37015 0.37015 0.00000 + 16 2S 0.16432 0.08216 0.08216 0.00000 + 17 3PX 0.00474 0.00237 0.00237 0.00000 + 18 3PY 0.02248 0.01124 0.01124 0.00000 + 19 3PZ 0.00606 0.00606 0.00000 0.00606 + 20 3 H 1S 0.74029 0.37015 0.37015 0.00000 + 21 2S 0.16432 0.08216 0.08216 0.00000 + 22 3PX 0.01805 0.00902 0.00902 0.00000 + 23 3PY 0.00918 0.00459 0.00459 0.00000 + 24 3PZ 0.00606 0.00606 0.00000 0.00606 + 25 4 H 1S 0.74029 0.37015 0.37015 0.00000 + 26 2S 0.16432 0.08216 0.08216 0.00000 + 27 3PX 0.01805 0.00902 0.00902 0.00000 + 28 3PY 0.00918 0.00459 0.00459 0.00000 + 29 3PZ 0.00606 0.00606 0.00000 0.00606 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.929216 0.419031 0.419031 0.419031 + 2 H 0.419031 0.570255 -0.025694 -0.025694 + 3 H 0.419031 -0.025694 0.570255 -0.025694 + 4 H 0.419031 -0.025694 -0.025694 0.570255 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.964828 0.005667 0.005667 0.005667 + 2 H 0.005667 0.000382 0.000004 0.000004 + 3 H 0.005667 0.000004 0.000382 0.000004 + 4 H 0.005667 0.000004 0.000004 0.000382 + Mulliken charges and spin densities: + 1 2 + 1 C -0.186308 0.981828 + 2 H 0.062103 0.006057 + 3 H 0.062103 0.006057 + 4 H 0.062103 0.006057 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 29.6654 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1342 YY= -7.1342 ZZ= -8.7844 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5501 YY= 0.5501 ZZ= -1.1001 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.8449 ZZZ= 0.0000 XYY= 0.0000 + XXY= -0.8449 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.1232 YYYY= -14.1232 ZZZZ= -9.6418 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7077 XXZZ= -4.3515 YYZZ= -4.3515 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.656591225709D+00 E-N=-1.110120205997D+02 KE= 3.948331136257D+01 + Symmetry A1 KE= 3.648055444415D+01 + Symmetry A2 KE= 3.422217461037D-32 + Symmetry B1 KE= 1.900186043818D+00 + Symmetry B2 KE= 1.102570874606D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1')--O -11.238423 16.031573 + 2 (A1')--O -0.937907 1.258611 + 3 (E')--O -0.579479 0.950093 + 4 (E')--O -0.579479 0.950093 + 5 (A2")--O -0.373690 1.102571 + 6 (A1')--V 0.194536 0.652265 + 7 (E')--V 0.268710 0.560091 + 8 (E')--V 0.268710 0.560091 + 9 (E')--V 0.612196 1.117649 + 10 (E')--V 0.612196 1.117649 + 11 (A2")--V 0.672128 1.892833 + 12 (A1')--V 0.692537 1.557872 + 13 (E')--V 0.898356 2.140093 + 14 (E')--V 0.898356 2.140093 + 15 (A1')--V 1.056953 2.031704 + 16 (E")--V 1.186140 1.712264 + 17 (E")--V 1.186140 1.712264 + 18 (A2')--V 1.619810 1.986116 + 19 (E')--V 1.721028 2.240727 + 20 (E')--V 1.721028 2.240727 + 21 (A1')--V 1.758708 2.353467 + 22 (A2")--V 1.866918 2.299610 + 23 (E")--V 2.121601 2.539114 + 24 (E")--V 2.121601 2.539114 + 25 (E')--V 2.394258 3.059632 + 26 (E')--V 2.394258 3.059632 + 27 (A1')--V 2.793347 4.036560 + 28 (E')--V 2.861836 4.441580 + 29 (E')--V 2.861836 4.441580 + Total kinetic energy from orbitals= 4.058588223718D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.542413 -0.542413 1.084826 + 2 Atom -0.066081 0.062803 0.003277 + 3 Atom 0.030582 -0.033860 0.003277 + 4 Atom 0.030582 -0.033860 0.003277 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom -0.055808 0.000000 0.000000 + 4 Atom 0.055808 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.5424 -72.787 -25.972 -24.279 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.5424 -72.787 -25.972 -24.279 0.0000 1.0000 0.0000 + Bcc 1.0848 145.573 51.944 48.558 0.0000 0.0000 1.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.0000 1.0000 0.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 0.5000 0.8660 0.0000 + 3 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.8660 -0.5000 0.0000 + + Baa -0.0661 -35.258 -12.581 -11.761 -0.5000 0.8660 0.0000 + 4 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 + Bcc 0.0628 33.509 11.957 11.177 0.8660 0.5000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H, + 1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09R + evD.01\State=2-A2"\HF=-39.5596343\MP2=-39.6905114\MP3=-39.7100379\PUHF + =-39.5596343\PMP2-0=-39.6905114\MP4SDQ=-39.7126779\CCSD=-39.7133138\CC + SD(T)=-39.7159474\RMSD=3.469e-09\PG=D03H [O(C1),3C2(H1)]\\@ + + + MAN IS THE MEASURE OF ALL THINGS. + -- PROTAGORAS (5TH CENTURY B.C.) + Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:31 2019. diff --git a/Ref/Molecules/g09/VDZ/CH3.xyz b/Ref/Molecules/g09/VDZ/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH3.xyz @@ -0,0 +1,7 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/Ref/Molecules/g09/CH3Cl.inp b/Ref/Molecules/g09/VDZ/CH3Cl.inp similarity index 76% rename from Ref/Molecules/g09/CH3Cl.inp rename to Ref/Molecules/g09/VDZ/CH3Cl.inp index c5d3e95..c188fb5 100644 --- a/Ref/Molecules/g09/CH3Cl.inp +++ b/Ref/Molecules/g09/VDZ/CH3Cl.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/CH3Cl.out b/Ref/Molecules/g09/VDZ/CH3Cl.out new file mode 100644 index 0000000..e203815 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH3Cl.out @@ -0,0 +1,2154 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3Cl.inp + Output=CH3Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39849.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39850. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:31 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + Cl 1 CCl + H 1 CH 2 HCCl + H 1 CH 2 HCCl 3 120. 0 + H 1 CH 2 HCCl 3 240. 0 + Variables: + CCl 1.79886 + CH 1.08881 + HCCl 108.3078 + + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 35 1 1 1 + AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 + NucSpn= 0 3 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.798856 + 3 1 0 1.033698 0.000000 -0.342019 + 4 1 0 -0.516849 -0.895209 -0.342019 + 5 1 0 -0.516849 0.895209 -0.342019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 Cl 1.798856 0.000000 + 3 H 1.088811 2.377369 0.000000 + 4 H 1.088811 2.377369 1.790418 0.000000 + 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 + Stoichiometry CH3Cl + Framework group C3V[C3(CCl),3SGV(H)] + Deg. of freedom 3 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.136712 + 2 17 0 0.000000 0.000000 0.662145 + 3 1 0 0.000000 1.033698 -1.478731 + 4 1 0 0.895209 -0.516849 -1.478731 + 5 1 0 -0.895209 -0.516849 -1.478731 + --------------------------------------------------------------------- + Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 + Leave Link 202 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 87 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.148073696472 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.148073696472 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.148073696472 + 0.5500000000D+00 0.1000000000D+01 + Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.251272403095 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.251272403095 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.251272403095 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.251272403095 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.251272403095 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.251272403095 + 0.6000000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 1.953407058067 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 1.953407058067 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 0.000000000000 1.953407058067 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 -1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 32 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 47 basis functions, 125 primitive gaussians, 49 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.9927639643 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 47 RedAO= T EigKep= 2.37D-02 NBF= 32 15 + NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 32 15 + Leave Link 302 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -498.761337407081 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1544690. + IVT= 26587 IEndB= 26587 NGot= 33554432 MDV= 32873607 + LenX= 32873607 LenY= 32870765 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -499.043267668794 + DIIS: error= 4.29D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -499.043267668794 IErMin= 1 ErrMin= 4.29D-02 + ErrMax= 4.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.07D-01 + IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.700 Goal= None Shift= 0.000 + GapD= 0.700 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.89D-03 MaxDP=9.66D-02 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -499.104424073472 Delta-E= -0.061156404678 Rises=F Damp=F + DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -499.104424073472 IErMin= 2 ErrMin= 1.37D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.07D-01 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: 0.208D+00 0.792D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.179D+00 0.821D+00 + Gap= 0.613 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=2.92D-02 DE=-6.12D-02 OVMax= 4.04D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -499.116889169509 Delta-E= -0.012465096037 Rises=F Damp=F + DIIS: error= 2.90D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -499.116889169509 IErMin= 3 ErrMin= 2.90D-03 + ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 1.35D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 + Coeff-Com: -0.208D-01 0.151D+00 0.870D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.202D-01 0.146D+00 0.874D+00 + Gap= 0.602 Goal= None Shift= 0.000 + RMSDP=5.40D-04 MaxDP=7.68D-03 DE=-1.25D-02 OVMax= 1.37D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -499.117768805675 Delta-E= -0.000879636166 Rises=F Damp=F + DIIS: error= 5.13D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -499.117768805675 IErMin= 4 ErrMin= 5.13D-04 + ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 7.45D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 + Coeff-Com: -0.178D-02-0.314D-01-0.340D-01 0.107D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-02-0.312D-01-0.339D-01 0.107D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=9.40D-05 MaxDP=1.03D-03 DE=-8.80D-04 OVMax= 1.99D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -499.117793420968 Delta-E= -0.000024615293 Rises=F Damp=F + DIIS: error= 9.54D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -499.117793420968 IErMin= 5 ErrMin= 9.54D-05 + ErrMax= 9.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 1.41D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01 + Coeff: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.21D-05 MaxDP=6.37D-04 DE=-2.46D-05 OVMax= 1.00D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -499.117796002404 Delta-E= -0.000002581436 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -499.117796002404 IErMin= 6 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 9.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01 + Coeff: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=1.73D-04 DE=-2.58D-06 OVMax= 2.68D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -499.117796148959 Delta-E= -0.000000146555 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -499.117796148959 IErMin= 7 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 4.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01 + Coeff: 0.102D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=2.32D-05 DE=-1.47D-07 OVMax= 3.82D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -499.117796153441 Delta-E= -0.000000004482 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -499.117796153441 IErMin= 8 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01 + Coeff-Com: -0.389D-01 0.111D+01 + Coeff: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01 + Coeff: -0.389D-01 0.111D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=5.23D-06 DE=-4.48D-09 OVMax= 9.84D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -499.117796153701 Delta-E= -0.000000000259 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -499.117796153701 IErMin= 9 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 1.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01 + Coeff-Com: -0.228D-01-0.165D+00 0.118D+01 + Coeff: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01 + Coeff: -0.228D-01-0.165D+00 0.118D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=7.09D-08 MaxDP=6.04D-07 DE=-2.59D-10 OVMax= 1.09D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -499.117796153704 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -499.117796153704 IErMin=10 ErrMin= 1.19D-08 + ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.65D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02 + Coeff-Com: 0.397D-02 0.129D-01-0.174D+00 0.116D+01 + Coeff: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02 + Coeff: 0.397D-02 0.129D-01-0.174D+00 0.116D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=4.63D-09 MaxDP=4.61D-08 DE=-3.52D-12 OVMax= 5.32D-08 + + SCF Done: E(ROHF) = -499.117796154 A.U. after 10 cycles + NFock= 10 Conv=0.46D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.990844462170D+02 PE=-1.288592551846D+03 EE= 2.393975455109D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.80D-04 + Largest core mixing into a valence orbital is 1.00D-04 + Largest valence mixing into a core orbital is 2.80D-04 + Largest core mixing into a valence orbital is 1.00D-04 + Range of M.O.s used for correlation: 7 47 + NBasis= 47 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 41 NOA= 7 NOB= 7 NVA= 34 NVB= 34 + Singles contribution to E2= -0.2330600257D-15 + Leave Link 801 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33328085 + LASXX= 104568 LTotXX= 104568 LenRXX= 221076 + LTotAB= 116508 MaxLAS= 303933 LenRXY= 0 + NonZer= 325644 LenScr= 917504 LnRSAI= 303933 + LnScr1= 786432 LExtra= 0 Total= 2228945 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33328085 + LASXX= 104568 LTotXX= 104568 LenRXX= 184976 + LTotAB= 80408 MaxLAS= 303933 LenRXY= 0 + NonZer= 289544 LenScr= 786432 LnRSAI= 303933 + LnScr1= 786432 LExtra= 0 Total= 2061773 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1242979007D-01 E2= -0.3367799255D-01 + alpha-beta T2 = 0.7716476036D-01 E2= -0.2177630060D+00 + beta-beta T2 = 0.1242979007D-01 E2= -0.3367799255D-01 + ANorm= 0.1049773471D+01 + E2 = -0.2851189911D+00 EUMP2 = -0.49940291514476D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.49911779615D+03 E(PMP2)= -0.49940291514D+03 + Leave Link 804 at Mon Mar 25 23:47:33 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1475649. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.32228545D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9764877D-02 conv= 1.00D-05. + RLE energy= -0.2798802939 + E3= -0.26891792D-01 EROMP3= -0.49942980694D+03 + E4(SDQ)= -0.28282611D-02 ROMP4(SDQ)= -0.49943263520D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27978224 E(Corr)= -499.39757839 + NORM(A)= 0.10478455D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.9500354D-01 conv= 1.00D-05. + RLE energy= -0.2849390911 + DE(Corr)= -0.30621541 E(CORR)= -499.42401156 Delta=-2.64D-02 + NORM(A)= 0.10495228D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3835401D-01 conv= 1.00D-05. + RLE energy= -0.3009494173 + DE(Corr)= -0.30746239 E(CORR)= -499.42525855 Delta=-1.25D-03 + NORM(A)= 0.10558073D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6625229D-01 conv= 1.00D-05. + RLE energy= -0.3158207591 + DE(Corr)= -0.31135360 E(CORR)= -499.42914976 Delta=-3.89D-03 + NORM(A)= 0.10629670D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1633460D-02 conv= 1.00D-05. + RLE energy= -0.3149530127 + DE(Corr)= -0.31528525 E(CORR)= -499.43308141 Delta=-3.93D-03 + NORM(A)= 0.10625906D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8484624D-03 conv= 1.00D-05. + RLE energy= -0.3151209764 + DE(Corr)= -0.31507235 E(CORR)= -499.43286851 Delta= 2.13D-04 + NORM(A)= 0.10626904D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8416737D-04 conv= 1.00D-05. + RLE energy= -0.3151199731 + DE(Corr)= -0.31512012 E(CORR)= -499.43291627 Delta=-4.78D-05 + NORM(A)= 0.10626909D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3182568D-04 conv= 1.00D-05. + RLE energy= -0.3151200379 + DE(Corr)= -0.31512035 E(CORR)= -499.43291651 Delta=-2.34D-07 + NORM(A)= 0.10626907D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5176515D-05 conv= 1.00D-05. + RLE energy= -0.3151199395 + DE(Corr)= -0.31511988 E(CORR)= -499.43291603 Delta= 4.72D-07 + NORM(A)= 0.10626908D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999154D-05 conv= 1.00D-05. + RLE energy= -0.3151199861 + DE(Corr)= -0.31511996 E(CORR)= -499.43291611 Delta=-7.79D-08 + NORM(A)= 0.10626908D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1798206D-06 conv= 1.00D-05. + RLE energy= -0.3151199845 + DE(Corr)= -0.31511997 E(CORR)= -499.43291613 Delta=-1.55D-08 + NORM(A)= 0.10626908D+01 + CI/CC converged in 11 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 3.18D-06 Conv= 1.00D-05 + Largest amplitude= 4.92D-02 + Time for triples= 7.82 seconds. + T4(CCSD)= -0.73150631D-02 + T5(CCSD)= 0.17685914D-03 + CCSD(T)= -0.49944005433D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 12.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722 + Alpha occ. eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590 + Alpha occ. eigenvalues -- -0.53867 -0.43234 -0.43234 + Alpha virt. eigenvalues -- 0.16719 0.22236 0.24289 0.24289 0.58337 + Alpha virt. eigenvalues -- 0.58337 0.59416 0.72547 0.78393 0.78393 + Alpha virt. eigenvalues -- 0.84729 0.84729 0.85630 0.93402 0.93402 + Alpha virt. eigenvalues -- 0.97806 1.00752 1.00752 1.24205 1.34430 + Alpha virt. eigenvalues -- 1.34430 1.49407 1.64071 1.84751 1.84751 + Alpha virt. eigenvalues -- 1.93997 1.99703 1.99703 2.16349 2.40576 + Alpha virt. eigenvalues -- 2.40576 2.72961 2.75325 2.75325 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (E)--O + Eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722 + 1 1 C 1S 0.00000 0.99737 -0.00023 0.00014 0.00000 + 2 2S -0.00004 0.01803 -0.00047 -0.00011 0.00000 + 3 3S 0.00021 -0.00870 0.00327 0.00009 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 + 6 4PZ -0.00001 0.00043 -0.00008 -0.00029 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031 + 9 5PZ 0.00017 -0.00055 0.00292 -0.00012 0.00000 + 10 6D 0 -0.00001 -0.00049 -0.00042 -0.00026 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00009 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 1.00143 -0.00004 -0.27920 -0.00148 0.00000 + 16 2S -0.00496 0.00004 1.03689 0.00542 0.00000 + 17 3S 0.00086 -0.00017 0.03632 -0.00080 0.00000 + 18 4S -0.00067 0.00156 -0.01389 0.00033 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99971 + 21 5PZ -0.00005 0.00004 -0.00482 0.99911 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00049 + 24 6PZ -0.00001 -0.00029 -0.00124 0.00234 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00145 + 27 7PZ 0.00017 -0.00075 0.00327 0.00071 0.00000 + 28 8D 0 -0.00002 -0.00010 -0.00021 -0.00033 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00029 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00003 0.00012 -0.00048 -0.00004 0.00010 + 34 2S 0.00002 0.00133 0.00059 -0.00001 -0.00003 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 3PY 0.00000 0.00028 -0.00006 0.00002 -0.00001 + 37 3PZ -0.00001 -0.00012 -0.00012 0.00002 -0.00008 + 38 4 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005 + 39 2S 0.00002 0.00133 0.00059 -0.00001 0.00002 + 40 3PX 0.00000 0.00024 -0.00005 0.00001 0.00002 + 41 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003 + 42 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004 + 43 5 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005 + 44 2S 0.00002 0.00133 0.00059 -0.00001 0.00002 + 45 3PX 0.00000 -0.00024 0.00005 -0.00001 -0.00002 + 46 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003 + 47 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004 + 6 7 8 9 10 + (E)--O (A1)--O (A1)--O (E)--O (E)--O + Eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590 + 1 1 C 1S 0.00000 -0.10494 0.15479 0.00000 0.00000 + 2 2S 0.00000 0.20996 -0.31904 0.00000 0.00000 + 3 3S 0.00000 0.12494 -0.23915 0.00000 0.00000 + 4 4PX 0.00006 0.00000 0.00000 0.42089 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42089 + 6 4PZ 0.00000 0.07695 0.09429 0.00000 0.00000 + 7 5PX -0.00031 0.00000 0.00000 0.19259 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19259 + 9 5PZ 0.00000 0.02134 0.03316 0.00000 0.00000 + 10 6D 0 0.00000 0.02119 0.00845 0.00000 0.00000 + 11 6D+1 0.00009 0.00000 0.00000 -0.00104 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00104 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.02141 + 14 6D-2 -0.00001 0.00000 0.00000 -0.02141 0.00000 + 15 2 Cl 1S 0.00000 0.06825 0.04476 0.00000 0.00000 + 16 2S 0.00000 -0.24982 -0.16232 0.00000 0.00000 + 17 3S 0.00000 0.40348 0.27276 0.00000 0.00000 + 18 4S 0.00000 0.43598 0.33018 0.00000 0.00000 + 19 5PX 0.99971 0.00000 0.00000 -0.08005 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.08005 + 21 5PZ 0.00000 0.03926 -0.04223 0.00000 0.00000 + 22 6PX 0.00049 0.00000 0.00000 0.19088 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.19088 + 24 6PZ 0.00000 -0.08498 0.09632 0.00000 0.00000 + 25 7PX 0.00145 0.00000 0.00000 0.11383 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.11383 + 27 7PZ 0.00000 -0.03210 0.04834 0.00000 0.00000 + 28 8D 0 0.00000 0.02724 -0.02021 0.00000 0.00000 + 29 8D+1 -0.00029 0.00000 0.00000 -0.02644 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02644 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00162 + 32 8D-2 0.00000 0.00000 0.00000 -0.00162 0.00000 + 33 3 H 1S 0.00000 0.08160 -0.18258 0.00000 0.33686 + 34 2S 0.00000 0.00444 -0.02027 0.00000 0.10222 + 35 3PX 0.00004 0.00000 0.00000 0.01227 0.00000 + 36 3PY 0.00000 -0.01236 0.02272 0.00000 -0.02032 + 37 3PZ 0.00000 0.00552 -0.00498 0.00000 0.00854 + 38 4 H 1S 0.00009 0.08160 -0.18258 0.29173 -0.16843 + 39 2S -0.00003 0.00444 -0.02027 0.08853 -0.05111 + 40 3PX 0.00001 -0.01070 0.01968 -0.01217 0.01411 + 41 3PY 0.00002 0.00618 -0.01136 0.01411 0.00412 + 42 3PZ -0.00007 0.00552 -0.00498 0.00739 -0.00427 + 43 5 H 1S -0.00009 0.08160 -0.18258 -0.29173 -0.16843 + 44 2S 0.00003 0.00444 -0.02027 -0.08853 -0.05111 + 45 3PX 0.00001 0.01070 -0.01968 -0.01217 -0.01411 + 46 3PY -0.00002 0.00618 -0.01136 -0.01411 0.00412 + 47 3PZ 0.00007 0.00552 -0.00498 -0.00739 -0.00427 + 11 12 13 14 15 + (A1)--O (E)--O (E)--O (A1)--V (A1)--V + Eigenvalues -- -0.53867 -0.43234 -0.43234 0.16719 0.22236 + 1 1 C 1S 0.00274 0.00000 0.00000 -0.13572 0.00077 + 2 2S -0.00668 0.00000 0.00000 0.13918 0.04991 + 3 3S -0.05571 0.00000 0.00000 2.15873 -0.53670 + 4 4PX 0.00000 -0.14936 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.14936 0.00000 0.00000 + 6 4PZ -0.34772 0.00000 0.00000 0.11024 0.37846 + 7 5PX 0.00000 -0.06645 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.06645 0.00000 0.00000 + 9 5PZ -0.16955 0.00000 0.00000 0.13541 1.24400 + 10 6D 0 -0.03964 0.00000 0.00000 -0.01157 -0.00605 + 11 6D+1 0.00000 0.02742 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.02742 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.01064 0.00000 0.00000 + 14 6D-2 0.00000 0.01064 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.01408 0.00000 0.00000 -0.00724 -0.02353 + 16 2S -0.05843 0.00000 0.00000 0.05625 0.11990 + 17 3S 0.07926 0.00000 0.00000 -0.00405 -0.10823 + 18 4S 0.20396 0.00000 0.00000 -0.37990 -0.85228 + 19 5PX 0.00000 -0.25374 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.25374 0.00000 0.00000 + 21 5PZ -0.21206 0.00000 0.00000 -0.08407 -0.11080 + 22 6PX 0.00000 0.61559 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.61559 0.00000 0.00000 + 24 6PZ 0.50413 0.00000 0.00000 0.19690 0.25184 + 25 7PX 0.00000 0.49642 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.49642 0.00000 0.00000 + 27 7PZ 0.30123 0.00000 0.00000 0.51446 0.88798 + 28 8D 0 -0.05843 0.00000 0.00000 0.06627 0.05683 + 29 8D+1 0.00000 -0.00511 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.00511 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00165 0.00000 0.00000 + 32 8D-2 0.00000 0.00165 0.00000 0.00000 0.00000 + 33 3 H 1S 0.09736 0.00000 -0.15814 -0.01396 0.02844 + 34 2S 0.05194 0.00000 -0.08631 -0.84987 0.62678 + 35 3PX 0.00000 -0.00500 0.00000 0.00000 0.00000 + 36 3PY -0.00941 0.00000 0.00590 0.01307 -0.00603 + 37 3PZ -0.00597 0.00000 -0.00333 0.00211 0.01180 + 38 4 H 1S 0.09736 -0.13696 0.07907 -0.01396 0.02844 + 39 2S 0.05194 -0.07475 0.04316 -0.84987 0.62678 + 40 3PX -0.00815 0.00317 -0.00472 0.01132 -0.00522 + 41 3PY 0.00471 -0.00472 -0.00227 -0.00654 0.00301 + 42 3PZ -0.00597 -0.00288 0.00166 0.00211 0.01180 + 43 5 H 1S 0.09736 0.13696 0.07907 -0.01396 0.02844 + 44 2S 0.05194 0.07475 0.04316 -0.84987 0.62678 + 45 3PX 0.00815 0.00317 0.00472 -0.01132 0.00522 + 46 3PY 0.00471 0.00472 -0.00227 -0.00654 0.00301 + 47 3PZ -0.00597 0.00288 0.00166 0.00211 0.01180 + 16 17 18 19 20 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.24289 0.24289 0.58337 0.58337 0.59416 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01739 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.21533 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.05877 + 4 4PX -0.30546 0.00000 0.00000 -0.26342 0.00000 + 5 4PY 0.00000 -0.30546 -0.26342 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.70322 + 7 5PX -1.41712 0.00000 0.00000 1.14889 0.00000 + 8 5PY 0.00000 -1.41712 1.14889 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 1.29641 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.10353 + 11 6D+1 0.00406 0.00000 0.00000 0.09408 0.00000 + 12 6D-1 0.00000 0.00406 0.09408 0.00000 0.00000 + 13 6D+2 0.00000 0.01268 0.13558 0.00000 0.00000 + 14 6D-2 0.01268 0.00000 0.00000 0.13558 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00489 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00358 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.06093 + 18 4S 0.00000 0.00000 0.00000 0.00000 -0.46961 + 19 5PX -0.00262 0.00000 0.00000 0.05860 0.00000 + 20 5PY 0.00000 -0.00262 0.05860 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00091 + 22 6PX -0.00367 0.00000 0.00000 -0.18070 0.00000 + 23 6PY 0.00000 -0.00367 -0.18070 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.09311 + 25 7PX 0.14854 0.00000 0.00000 -0.18226 0.00000 + 26 7PY 0.00000 0.14854 -0.18226 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.04162 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.35757 + 29 8D+1 0.03789 0.00000 0.00000 -0.20966 0.00000 + 30 8D-1 0.00000 0.03789 -0.20966 0.00000 0.00000 + 31 8D+2 0.00000 -0.02374 0.03152 0.00000 0.00000 + 32 8D-2 -0.02374 0.00000 0.00000 0.03152 0.00000 + 33 3 H 1S 0.00000 0.06287 -0.75337 0.00000 0.26593 + 34 2S 0.00000 2.11109 0.12414 0.00000 -0.01254 + 35 3PX 0.00045 0.00000 0.00000 0.04692 0.00000 + 36 3PY 0.00000 -0.02292 -0.02588 0.00000 0.00030 + 37 3PZ 0.00000 0.00956 0.01677 0.00000 -0.01292 + 38 4 H 1S 0.05445 -0.03144 0.37668 -0.65244 0.26593 + 39 2S 1.82826 -1.05555 -0.06207 0.10750 -0.01254 + 40 3PX -0.01708 0.01012 0.03152 -0.00768 0.00026 + 41 3PY 0.01012 -0.00539 0.02872 0.03152 -0.00015 + 42 3PZ 0.00828 -0.00478 -0.00838 0.01452 -0.01292 + 43 5 H 1S -0.05445 -0.03144 0.37668 0.65244 0.26593 + 44 2S -1.82826 -1.05555 -0.06207 -0.10750 -0.01254 + 45 3PX -0.01708 -0.01012 -0.03152 -0.00768 -0.00026 + 46 3PY -0.01012 -0.00539 0.02872 -0.03152 -0.00015 + 47 3PZ -0.00828 -0.00478 -0.00838 -0.01452 -0.01292 + 21 22 23 24 25 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.72547 0.78393 0.78393 0.84729 0.84729 + 1 1 C 1S -0.01167 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.17247 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.80377 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.20161 0.00000 -0.82970 + 5 4PY 0.00000 0.20161 0.00000 -0.82970 0.00000 + 6 4PZ -0.33661 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.56560 0.00000 1.80879 + 8 5PY 0.00000 -0.56560 0.00000 1.80879 0.00000 + 9 5PZ 0.77889 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.18998 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 -0.03580 0.00000 -0.25841 + 12 6D-1 0.00000 -0.03580 0.00000 -0.25841 0.00000 + 13 6D+2 0.00000 0.04097 0.00000 -0.22683 0.00000 + 14 6D-2 0.00000 0.00000 0.04097 0.00000 -0.22683 + 15 2 Cl 1S -0.03250 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.02058 0.00000 0.00000 0.00000 0.00000 + 17 3S -0.37998 0.00000 0.00000 0.00000 0.00000 + 18 4S -0.28977 0.00000 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.28557 0.00000 0.05068 + 20 5PY 0.00000 0.28557 0.00000 0.05068 0.00000 + 21 5PZ 0.25853 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 -1.15092 0.00000 -0.21158 + 23 6PY 0.00000 -1.15092 0.00000 -0.21158 0.00000 + 24 6PZ -1.01558 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 1.26511 0.00000 0.06826 + 26 7PY 0.00000 1.26511 0.00000 0.06826 0.00000 + 27 7PZ 1.53618 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.02023 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.18602 0.00000 0.15199 + 30 8D-1 0.00000 0.18602 0.00000 0.15199 0.00000 + 31 8D+2 0.00000 -0.01534 0.00000 0.12764 0.00000 + 32 8D-2 0.00000 0.00000 -0.01534 0.00000 0.12764 + 33 3 H 1S -0.13505 -0.00514 0.00000 0.26775 0.00000 + 34 2S 0.13759 0.19833 0.00000 -1.71952 0.00000 + 35 3PX 0.00000 0.00000 0.01106 0.00000 -0.04309 + 36 3PY -0.04995 -0.03187 0.00000 0.24747 0.00000 + 37 3PZ -0.04463 0.07319 0.00000 -0.11175 0.00000 + 38 4 H 1S -0.13505 0.00257 -0.00445 -0.13387 0.23187 + 39 2S 0.13759 -0.09916 0.17176 0.85976 -1.48915 + 40 3PX -0.04326 0.01859 -0.02114 -0.12582 0.17483 + 41 3PY 0.02498 0.00033 0.01859 0.02955 -0.12582 + 42 3PZ -0.04463 -0.03660 0.06339 0.05587 -0.09678 + 43 5 H 1S -0.13505 0.00257 0.00445 -0.13387 -0.23187 + 44 2S 0.13759 -0.09916 -0.17176 0.85976 1.48915 + 45 3PX 0.04326 -0.01859 -0.02114 0.12582 0.17483 + 46 3PY 0.02498 0.00033 -0.01859 0.02955 0.12582 + 47 3PZ -0.04463 -0.03660 -0.06339 0.05587 0.09678 + 26 27 28 29 30 + (A1)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 0.85630 0.93402 0.93402 0.97806 1.00752 + 1 1 C 1S 0.07582 0.00000 0.00000 -0.00969 0.00000 + 2 2S -0.60280 0.00000 0.00000 -0.60759 0.00000 + 3 3S 1.12369 0.00000 0.00000 1.45253 0.00000 + 4 4PX 0.00000 0.11307 0.00000 0.00000 0.09638 + 5 4PY 0.00000 0.00000 0.11307 0.00000 0.00000 + 6 4PZ 0.23831 0.00000 0.00000 0.46624 0.00000 + 7 5PX 0.00000 0.07989 0.00000 0.00000 -0.48303 + 8 5PY 0.00000 0.00000 0.07989 0.00000 0.00000 + 9 5PZ -0.00213 0.00000 0.00000 -1.32455 0.00000 + 10 6D 0 -0.06077 0.00000 0.00000 -0.21811 0.00000 + 11 6D+1 0.00000 -0.28742 0.00000 0.00000 0.12321 + 12 6D-1 0.00000 0.00000 -0.28742 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.25600 0.00000 0.00000 + 14 6D-2 0.00000 0.25600 0.00000 0.00000 0.03016 + 15 2 Cl 1S 0.04228 0.00000 0.00000 -0.08883 0.00000 + 16 2S 0.08860 0.00000 0.00000 -0.24870 0.00000 + 17 3S 0.65832 0.00000 0.00000 -1.47687 0.00000 + 18 4S -0.76446 0.00000 0.00000 2.17318 0.00000 + 19 5PX 0.00000 -0.05832 0.00000 0.00000 0.01465 + 20 5PY 0.00000 0.00000 -0.05832 0.00000 0.00000 + 21 5PZ 0.11387 0.00000 0.00000 -0.01153 0.00000 + 22 6PX 0.00000 0.22597 0.00000 0.00000 -0.05897 + 23 6PY 0.00000 0.00000 0.22597 0.00000 0.00000 + 24 6PZ -0.45287 0.00000 0.00000 0.05710 0.00000 + 25 7PX 0.00000 -0.21454 0.00000 0.00000 0.11117 + 26 7PY 0.00000 0.00000 -0.21454 0.00000 0.00000 + 27 7PZ 0.56004 0.00000 0.00000 -0.54470 0.00000 + 28 8D 0 0.14005 0.00000 0.00000 -0.37390 0.00000 + 29 8D+1 0.00000 0.65660 0.00000 0.00000 -0.21991 + 30 8D-1 0.00000 0.00000 0.65660 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.26176 0.00000 0.00000 + 32 8D-2 0.00000 0.26176 0.00000 0.00000 0.95181 + 33 3 H 1S 0.53630 0.00000 -0.22812 -0.00279 0.00000 + 34 2S -0.46091 0.00000 0.22206 -0.67906 0.00000 + 35 3PX 0.00000 0.16847 0.00000 0.00000 -0.07020 + 36 3PY 0.17253 0.00000 -0.07526 0.10018 0.00000 + 37 3PZ -0.04297 0.00000 -0.09796 0.00450 0.00000 + 38 4 H 1S 0.53630 -0.19756 0.11406 -0.00279 0.09641 + 39 2S -0.46091 0.19231 -0.11103 -0.67906 0.28652 + 40 3PX 0.14941 -0.01433 0.10553 0.08676 -0.03563 + 41 3PY -0.08626 0.10553 0.10754 -0.05009 -0.01996 + 42 3PZ -0.04297 -0.08483 0.04898 0.00450 0.01795 + 43 5 H 1S 0.53630 0.19756 0.11406 -0.00279 -0.09641 + 44 2S -0.46091 -0.19231 -0.11103 -0.67906 -0.28652 + 45 3PX -0.14941 -0.01433 -0.10553 -0.08676 -0.03563 + 46 3PY -0.08626 -0.10553 0.10754 -0.05009 0.01996 + 47 3PZ -0.04297 0.08483 0.04898 0.00450 -0.01795 + 31 32 33 34 35 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.00752 1.24205 1.34430 1.34430 1.49407 + 1 1 C 1S 0.00000 -0.05143 0.00000 0.00000 -0.12310 + 2 2S 0.00000 -1.66818 0.00000 0.00000 -0.96689 + 3 3S 0.00000 3.61858 0.00000 0.00000 3.62389 + 4 4PX 0.00000 0.00000 0.00000 -0.06515 0.00000 + 5 4PY 0.09638 0.00000 -0.06515 0.00000 0.00000 + 6 4PZ 0.00000 -0.41707 0.00000 0.00000 0.19825 + 7 5PX 0.00000 0.00000 0.00000 0.63205 0.00000 + 8 5PY -0.48303 0.00000 0.63205 0.00000 0.00000 + 9 5PZ 0.00000 0.14580 0.00000 0.00000 0.52832 + 10 6D 0 0.00000 0.01241 0.00000 0.00000 -0.19064 + 11 6D+1 0.00000 0.00000 0.00000 0.37054 0.00000 + 12 6D-1 0.12321 0.00000 0.37054 0.00000 0.00000 + 13 6D+2 0.03016 0.00000 -0.19466 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.19466 0.00000 + 15 2 Cl 1S 0.00000 -0.00832 0.00000 0.00000 0.07959 + 16 2S 0.00000 0.02415 0.00000 0.00000 0.32580 + 17 3S 0.00000 -0.07671 0.00000 0.00000 1.47942 + 18 4S 0.00000 -0.48078 0.00000 0.00000 -2.63331 + 19 5PX 0.00000 0.00000 0.00000 -0.03762 0.00000 + 20 5PY 0.01465 0.00000 -0.03762 0.00000 0.00000 + 21 5PZ 0.00000 -0.09148 0.00000 0.00000 0.06143 + 22 6PX 0.00000 0.00000 0.00000 0.19472 0.00000 + 23 6PY -0.05897 0.00000 0.19472 0.00000 0.00000 + 24 6PZ 0.00000 0.43360 0.00000 0.00000 -0.32715 + 25 7PX 0.00000 0.00000 0.00000 -0.43956 0.00000 + 26 7PY 0.11117 0.00000 -0.43956 0.00000 0.00000 + 27 7PZ 0.00000 -0.04072 0.00000 0.00000 1.45053 + 28 8D 0 0.00000 0.44532 0.00000 0.00000 -0.64246 + 29 8D+1 0.00000 0.00000 0.00000 0.62617 0.00000 + 30 8D-1 -0.21991 0.00000 0.62617 0.00000 0.00000 + 31 8D+2 0.95181 0.00000 0.05134 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.05134 0.00000 + 33 3 H 1S 0.11133 -0.37581 -0.18751 0.00000 -0.58566 + 34 2S 0.33084 -0.60272 -0.21080 0.00000 -0.24387 + 35 3PX 0.00000 0.00000 0.00000 -0.11447 0.00000 + 36 3PY -0.02411 0.06643 0.14097 0.00000 -0.01097 + 37 3PZ 0.02073 -0.03746 0.41180 0.00000 0.07793 + 38 4 H 1S -0.05566 -0.37581 0.09375 -0.16239 -0.58566 + 39 2S -0.16542 -0.60272 0.10540 -0.18255 -0.24387 + 40 3PX -0.01996 0.05753 -0.11061 0.07711 -0.00950 + 41 3PY -0.05868 -0.03321 -0.05061 -0.11061 0.00548 + 42 3PZ -0.01036 -0.03746 -0.20590 0.35663 0.07793 + 43 5 H 1S -0.05566 -0.37581 0.09375 0.16239 -0.58566 + 44 2S -0.16542 -0.60272 0.10540 0.18255 -0.24387 + 45 3PX 0.01996 -0.05753 0.11061 0.07711 0.00950 + 46 3PY -0.05868 -0.03321 -0.05061 0.11061 0.00548 + 47 3PZ -0.01036 -0.03746 -0.20590 -0.35663 0.07793 + 36 37 38 39 40 + (A2)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 1.64071 1.84751 1.84751 1.93997 1.99703 + 1 1 C 1S 0.00000 0.00000 0.00000 0.06039 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.25408 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.56356 0.00000 + 4 4PX 0.00000 -0.08786 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.08786 0.00000 0.15404 + 6 4PZ 0.00000 0.00000 0.00000 -0.18838 0.00000 + 7 5PX 0.00000 1.28526 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.28526 0.00000 0.17831 + 9 5PZ 0.00000 0.00000 0.00000 -1.58492 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.81319 0.00000 + 11 6D+1 0.00000 -0.11565 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.11565 0.00000 0.79015 + 13 6D+2 0.00000 0.00000 -0.47590 0.00000 0.50314 + 14 6D-2 0.00000 -0.47590 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 -0.02474 0.00000 + 16 2S 0.00000 0.00000 0.00000 -0.25645 0.00000 + 17 3S 0.00000 0.00000 0.00000 -0.67704 0.00000 + 18 4S 0.00000 0.00000 0.00000 2.17187 0.00000 + 19 5PX 0.00000 -0.00314 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00314 0.00000 0.02659 + 21 5PZ 0.00000 0.00000 0.00000 0.11430 0.00000 + 22 6PX 0.00000 0.03419 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.03419 0.00000 -0.08470 + 24 6PZ 0.00000 0.00000 0.00000 -0.42775 0.00000 + 25 7PX 0.00000 -0.28982 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.28982 0.00000 -0.04037 + 27 7PZ 0.00000 0.00000 0.00000 -0.95792 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.69352 0.00000 + 29 8D+1 0.00000 0.21803 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.21803 0.00000 0.28773 + 31 8D+2 0.00000 0.00000 0.01832 0.00000 -0.06655 + 32 8D-2 0.00000 0.01832 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.00000 -0.71164 -0.07377 0.41569 + 34 2S 0.00000 0.00000 -0.29290 0.00143 -0.36730 + 35 3PX 0.60208 -0.49958 0.00000 0.00000 0.00000 + 36 3PY 0.00000 0.00000 -0.42599 -0.01505 0.06807 + 37 3PZ 0.00000 0.00000 -0.29078 0.40110 -0.60150 + 38 4 H 1S 0.00000 -0.61630 0.35582 -0.07377 -0.20784 + 39 2S 0.00000 -0.25366 0.14645 0.00143 0.18365 + 40 3PX -0.30104 -0.44439 -0.03186 -0.01303 -0.17593 + 41 3PY -0.52142 -0.03186 -0.48118 0.00752 -0.23665 + 42 3PZ 0.00000 -0.25183 0.14539 0.40110 0.30075 + 43 5 H 1S 0.00000 0.61630 0.35582 -0.07377 -0.20784 + 44 2S 0.00000 0.25366 0.14645 0.00143 0.18365 + 45 3PX -0.30104 -0.44439 0.03186 0.01303 0.17593 + 46 3PY 0.52142 0.03186 -0.48118 0.00752 -0.23665 + 47 3PZ 0.00000 0.25183 0.14539 0.40110 0.30075 + 41 42 43 44 45 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.99703 2.16349 2.40576 2.40576 2.72961 + 1 1 C 1S 0.00000 -0.00891 0.00000 0.00000 -0.03394 + 2 2S 0.00000 0.08576 0.00000 0.00000 1.39538 + 3 3S 0.00000 0.23234 0.00000 0.00000 1.28290 + 4 4PX 0.15404 0.00000 0.00000 0.16725 0.00000 + 5 4PY 0.00000 0.00000 0.16725 0.00000 0.00000 + 6 4PZ 0.00000 -0.16928 0.00000 0.00000 -0.64692 + 7 5PX 0.17831 0.00000 0.00000 0.47855 0.00000 + 8 5PY 0.00000 0.00000 0.47855 0.00000 0.00000 + 9 5PZ 0.00000 -0.42572 0.00000 0.00000 -0.49822 + 10 6D 0 0.00000 0.92028 0.00000 0.00000 -0.76387 + 11 6D+1 0.79015 0.00000 0.00000 -0.75524 0.00000 + 12 6D-1 0.00000 0.00000 -0.75524 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.90053 0.00000 0.00000 + 14 6D-2 0.50314 0.00000 0.00000 0.90053 0.00000 + 15 2 Cl 1S 0.00000 -0.00707 0.00000 0.00000 -0.00140 + 16 2S 0.00000 0.01548 0.00000 0.00000 -0.04736 + 17 3S 0.00000 -0.07278 0.00000 0.00000 -0.08021 + 18 4S 0.00000 0.08027 0.00000 0.00000 0.35004 + 19 5PX 0.02659 0.00000 0.00000 -0.01970 0.00000 + 20 5PY 0.00000 0.00000 -0.01970 0.00000 0.00000 + 21 5PZ 0.00000 -0.04036 0.00000 0.00000 0.02964 + 22 6PX -0.08470 0.00000 0.00000 0.06953 0.00000 + 23 6PY 0.00000 0.00000 0.06953 0.00000 0.00000 + 24 6PZ 0.00000 0.15038 0.00000 0.00000 -0.12496 + 25 7PX -0.04037 0.00000 0.00000 -0.05399 0.00000 + 26 7PY 0.00000 0.00000 -0.05399 0.00000 0.00000 + 27 7PZ 0.00000 0.02756 0.00000 0.00000 -0.14365 + 28 8D 0 0.00000 -0.27077 0.00000 0.00000 0.14801 + 29 8D+1 0.28773 0.00000 0.00000 -0.12572 0.00000 + 30 8D-1 0.00000 0.00000 -0.12572 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 -0.05584 0.00000 0.00000 + 32 8D-2 -0.06655 0.00000 0.00000 -0.05584 0.00000 + 33 3 H 1S 0.00000 0.07969 -0.00667 0.00000 -0.80801 + 34 2S 0.00000 -0.12620 -0.31878 0.00000 -0.36066 + 35 3PX -0.33822 0.00000 0.00000 -0.89423 0.00000 + 36 3PY 0.00000 0.28315 0.24694 0.00000 0.88707 + 37 3PZ 0.00000 0.59522 0.45269 0.00000 -0.32039 + 38 4 H 1S 0.36000 0.07969 0.00333 -0.00577 -0.80801 + 39 2S -0.31809 -0.12620 0.15939 -0.27607 -0.36066 + 40 3PX -0.03350 0.24522 -0.49414 -0.03835 0.76823 + 41 3PY -0.17593 -0.14158 -0.60894 -0.49414 -0.44354 + 42 3PZ -0.52092 0.59522 -0.22634 0.39204 -0.32039 + 43 5 H 1S -0.36000 0.07969 0.00333 0.00577 -0.80801 + 44 2S 0.31809 -0.12620 0.15939 0.27607 -0.36066 + 45 3PX -0.03350 -0.24522 0.49414 -0.03835 -0.76823 + 46 3PY 0.17593 -0.14158 -0.60894 0.49414 -0.44354 + 47 3PZ 0.52092 0.59522 -0.22634 -0.39204 -0.32039 + 46 47 + (E)--V (E)--V + Eigenvalues -- 2.75325 2.75325 + 1 1 C 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4PX 1.39422 0.00000 + 5 4PY 0.00000 -1.39422 + 6 4PZ 0.00000 0.00000 + 7 5PX 1.05514 0.00000 + 8 5PY 0.00000 -1.05514 + 9 5PZ 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 + 11 6D+1 -0.70849 0.00000 + 12 6D-1 0.00000 0.70849 + 13 6D+2 0.00000 1.21316 + 14 6D-2 -1.21316 0.00000 + 15 2 Cl 1S 0.00000 0.00000 + 16 2S 0.00000 0.00000 + 17 3S 0.00000 0.00000 + 18 4S 0.00000 0.00000 + 19 5PX 0.00094 0.00000 + 20 5PY 0.00000 -0.00094 + 21 5PZ 0.00000 0.00000 + 22 6PX -0.00918 0.00000 + 23 6PY 0.00000 0.00918 + 24 6PZ 0.00000 0.00000 + 25 7PX -0.07571 0.00000 + 26 7PY 0.00000 0.07571 + 27 7PZ 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 + 29 8D+1 0.00349 0.00000 + 30 8D-1 0.00000 -0.00349 + 31 8D+2 0.00000 -0.02807 + 32 8D-2 0.02807 0.00000 + 33 3 H 1S 0.00000 1.51619 + 34 2S 0.00000 0.72044 + 35 3PX 0.05818 0.00000 + 36 3PY 0.00000 -1.28191 + 37 3PZ 0.00000 0.44672 + 38 4 H 1S -1.31306 -0.75809 + 39 2S -0.62392 -0.36022 + 40 3PX 0.97598 0.52989 + 41 3PY -0.52989 -0.36411 + 42 3PZ -0.38687 -0.22336 + 43 5 H 1S 1.31306 -0.75809 + 44 2S 0.62392 -0.36022 + 45 3PX 0.97598 -0.52989 + 46 3PY 0.52989 -0.36411 + 47 3PZ 0.38687 -0.22336 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02973 + 2 2S -0.05345 0.14624 + 3 3S -0.05896 0.10274 0.07599 + 4 4PX 0.00000 0.00000 0.00000 0.19946 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19946 + 6 4PZ 0.00600 -0.01159 0.00643 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09098 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09098 + 9 5PZ 0.00188 -0.00498 0.00419 0.00000 0.00000 + 10 6D 0 -0.00152 0.00201 0.00284 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00453 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00453 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01060 + 14 6D-2 0.00000 0.00000 0.00000 -0.01060 0.00000 + 15 2 Cl 1S -0.00018 0.00005 -0.00366 0.00000 0.00000 + 16 2S 0.00074 -0.00077 0.01426 0.00000 0.00000 + 17 3S -0.00008 -0.00285 -0.01912 0.00000 0.00000 + 18 4S 0.00747 -0.01513 -0.03591 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00427 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00427 + 21 5PZ -0.01106 0.02303 0.02689 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.01161 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.01161 + 24 6PZ 0.02492 -0.05194 -0.06174 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02624 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02624 + 27 7PZ 0.01093 -0.02419 -0.03234 0.00000 0.00000 + 28 8D 0 -0.00625 0.01255 0.01149 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.01037 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01037 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00093 + 32 8D-2 0.00000 0.00000 0.00000 -0.00093 0.00000 + 33 3 H 1S -0.03643 0.07473 0.04843 0.00000 0.16540 + 34 2S -0.00213 0.00707 0.00250 0.00000 0.05592 + 35 3PX 0.00000 0.00000 0.00000 0.00591 0.00000 + 36 3PY 0.00506 -0.00978 -0.00646 0.00000 -0.00943 + 37 3PZ -0.00149 0.00278 0.00221 0.00000 0.00409 + 38 4 H 1S -0.03643 0.07473 0.04843 0.14324 -0.08270 + 39 2S -0.00213 0.00707 0.00250 0.04842 -0.02796 + 40 3PX 0.00438 -0.00847 -0.00559 -0.00560 0.00664 + 41 3PY -0.00253 0.00489 0.00323 0.00664 0.00207 + 42 3PZ -0.00149 0.00278 0.00221 0.00354 -0.00205 + 43 5 H 1S -0.03643 0.07473 0.04843 -0.14324 -0.08270 + 44 2S -0.00213 0.00707 0.00250 -0.04842 -0.02796 + 45 3PX -0.00438 0.00847 0.00559 -0.00560 -0.00664 + 46 3PY -0.00253 0.00489 0.00323 -0.00664 0.00207 + 47 3PZ -0.00149 0.00278 0.00221 -0.00354 -0.00205 + 6 7 8 9 10 + 6 4PZ 0.13572 + 7 5PX 0.00000 0.04151 + 8 5PY 0.00000 0.00000 0.04151 + 9 5PZ 0.06372 0.00000 0.00000 0.03031 + 10 6D 0 0.01621 0.00000 0.00000 0.00745 0.00209 + 11 6D+1 0.00000 -0.00202 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00202 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00483 0.00000 0.00000 + 14 6D-2 0.00000 -0.00483 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00459 0.00000 0.00000 -0.00009 0.00137 + 16 2S -0.01429 0.00000 0.00000 0.00222 -0.00478 + 17 3S 0.02920 0.00000 0.00000 0.00432 0.00770 + 18 4S -0.00624 0.00000 0.00000 -0.01437 0.00395 + 19 5PX 0.00000 0.00113 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00113 0.00000 0.00000 + 21 5PZ 0.07249 0.00000 0.00000 0.03525 0.00862 + 22 6PX 0.00000 -0.00414 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.00414 0.00000 0.00000 + 24 6PZ -0.17275 0.00000 0.00000 -0.08410 -0.02097 + 25 7PX 0.00000 -0.01106 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.01106 0.00000 0.00000 + 27 7PZ -0.10266 0.00000 0.00000 -0.05015 -0.01221 + 28 8D 0 0.02051 0.00000 0.00000 0.00982 0.00272 + 29 8D+1 0.00000 -0.00475 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.00475 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 -0.00042 0.00000 0.00000 + 32 8D-2 0.00000 -0.00042 0.00000 0.00000 0.00000 + 33 3 H 1S -0.04479 0.00000 0.07538 -0.02082 -0.00367 + 34 2S -0.01963 0.00000 0.02542 -0.00938 -0.00214 + 35 3PX 0.00000 0.00269 0.00000 0.00000 0.00000 + 36 3PY 0.00447 0.00000 -0.00431 0.00209 0.00030 + 37 3PZ 0.00203 0.00000 0.00187 0.00096 0.00031 + 38 4 H 1S -0.04479 0.06528 -0.03769 -0.02082 -0.00367 + 39 2S -0.01963 0.02202 -0.01271 -0.00938 -0.00214 + 40 3PX 0.00387 -0.00256 0.00303 0.00181 0.00026 + 41 3PY -0.00223 0.00303 0.00094 -0.00104 -0.00015 + 42 3PZ 0.00203 0.00162 -0.00093 0.00096 0.00031 + 43 5 H 1S -0.04479 -0.06528 -0.03769 -0.02082 -0.00367 + 44 2S -0.01963 -0.02202 -0.01271 -0.00938 -0.00214 + 45 3PX -0.00387 -0.00256 -0.00303 -0.00181 -0.00026 + 46 3PY -0.00223 -0.00303 0.00094 -0.00104 -0.00015 + 47 3PZ 0.00203 -0.00162 -0.00093 0.00096 0.00031 + 11 12 13 14 15 + 11 6D+1 0.00075 + 12 6D-1 0.00000 0.00075 + 13 6D+2 0.00000 0.00031 0.00057 + 14 6D-2 0.00031 0.00000 0.00000 0.00057 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08767 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31961 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03158 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.05061 + 19 5PX -0.00678 0.00000 0.00000 -0.00099 0.00000 + 20 5PY 0.00000 -0.00678 -0.00099 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 + 22 6PX 0.01668 0.00000 0.00000 0.00246 0.00000 + 23 6PY 0.00000 0.01668 0.00246 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00595 + 25 7PX 0.01349 0.00000 0.00000 0.00284 0.00000 + 26 7PY 0.00000 0.01349 0.00284 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00347 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00017 + 29 8D+1 -0.00011 0.00000 0.00000 0.00051 0.00000 + 30 8D-1 0.00000 -0.00011 0.00051 0.00000 0.00000 + 31 8D+2 0.00000 0.00005 0.00005 0.00000 0.00000 + 32 8D-2 0.00005 0.00000 0.00000 0.00005 0.00000 + 33 3 H 1S 0.00000 -0.00468 -0.00890 0.00000 -0.00112 + 34 2S 0.00000 -0.00247 -0.00311 0.00000 -0.00001 + 35 3PX -0.00015 0.00000 0.00000 -0.00032 0.00000 + 36 3PY 0.00000 0.00018 0.00050 0.00000 0.00006 + 37 3PZ 0.00000 -0.00010 -0.00022 0.00000 0.00009 + 38 4 H 1S -0.00406 0.00234 0.00445 -0.00770 -0.00112 + 39 2S -0.00214 0.00124 0.00155 -0.00269 -0.00001 + 40 3PX 0.00010 -0.00014 -0.00035 0.00029 0.00005 + 41 3PY -0.00014 -0.00007 -0.00011 -0.00035 -0.00003 + 42 3PZ -0.00009 0.00005 0.00011 -0.00019 0.00009 + 43 5 H 1S 0.00406 0.00234 0.00445 0.00770 -0.00112 + 44 2S 0.00214 0.00124 0.00155 0.00269 -0.00001 + 45 3PX 0.00010 0.00014 0.00035 0.00029 -0.00005 + 46 3PY 0.00014 -0.00007 -0.00011 0.00035 -0.00003 + 47 3PZ 0.00009 0.00005 0.00011 0.00019 0.00009 + 16 17 18 19 20 + 16 2S 1.16736 + 17 3S -0.11205 0.24479 + 18 4S -0.18882 0.28163 0.34090 + 19 5PX 0.00000 0.00000 0.00000 1.07020 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.07020 + 21 5PZ 0.00986 -0.01346 -0.03968 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.17099 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.17099 + 24 6PZ -0.02513 0.03190 0.09759 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.13362 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.13362 + 27 7PZ -0.01403 0.02423 0.06336 0.00000 0.00000 + 28 8D 0 -0.00033 0.00084 -0.00671 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00313 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00313 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00029 + 32 8D-2 0.00000 0.00000 0.00000 -0.00029 0.00000 + 33 3 H 1S 0.00307 -0.00918 -0.00484 0.00000 0.01326 + 34 2S -0.00024 0.00040 0.00583 0.00000 0.01369 + 35 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 + 36 3PY -0.00012 0.00046 0.00020 0.00000 0.00012 + 37 3PZ -0.00035 0.00039 -0.00045 0.00000 0.00008 + 38 4 H 1S 0.00307 -0.00918 -0.00484 0.01149 -0.00663 + 39 2S -0.00024 0.00040 0.00583 0.01185 -0.00684 + 40 3PX -0.00010 0.00040 0.00017 0.00017 0.00009 + 41 3PY 0.00006 -0.00023 -0.00010 0.00009 0.00028 + 42 3PZ -0.00035 0.00039 -0.00045 0.00007 -0.00004 + 43 5 H 1S 0.00307 -0.00918 -0.00484 -0.01149 -0.00663 + 44 2S -0.00024 0.00040 0.00583 -0.01185 -0.00684 + 45 3PX 0.00010 -0.00040 -0.00017 0.00017 -0.00009 + 46 3PY 0.00006 -0.00023 -0.00010 -0.00009 0.00028 + 47 3PZ -0.00035 0.00039 -0.00045 -0.00007 -0.00004 + 21 22 23 24 25 + 21 5PZ 1.04653 + 22 6PX 0.00000 0.41539 + 23 6PY 0.00000 0.00000 0.41539 + 24 6PZ -0.11197 0.00000 0.00000 0.27065 + 25 7PX 0.00000 0.32732 0.00000 0.00000 0.25939 + 26 7PY 0.00000 0.00000 0.32732 0.00000 0.00000 + 27 7PZ -0.06649 0.00000 0.00000 0.15924 0.00000 + 28 8D 0 0.01398 0.00000 0.00000 -0.03372 0.00000 + 29 8D+1 0.00000 -0.00819 0.00000 0.00000 -0.00555 + 30 8D-1 0.00000 0.00000 -0.00819 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00071 0.00000 0.00000 + 32 8D-2 0.00000 0.00071 0.00000 0.00000 0.00063 + 33 3 H 1S -0.00977 0.00000 -0.03305 0.02456 0.00000 + 34 2S -0.00999 0.00000 -0.03362 0.02385 0.00000 + 35 3PX 0.00000 -0.00073 0.00000 0.00000 -0.00108 + 36 3PY 0.00057 0.00000 -0.00025 -0.00151 0.00000 + 37 3PZ 0.00171 0.00000 -0.00042 -0.00396 0.00000 + 38 4 H 1S -0.00977 -0.02862 0.01653 0.02456 -0.03478 + 39 2S -0.00999 -0.02912 0.01681 0.02385 -0.02703 + 40 3PX 0.00049 -0.00037 -0.00021 -0.00130 0.00019 + 41 3PY -0.00028 -0.00021 -0.00061 0.00075 -0.00074 + 42 3PZ 0.00171 -0.00036 0.00021 -0.00396 -0.00059 + 43 5 H 1S -0.00977 0.02862 0.01653 0.02456 0.03478 + 44 2S -0.00999 0.02912 0.01681 0.02385 0.02703 + 45 3PX -0.00049 -0.00037 0.00021 0.00130 0.00019 + 46 3PY -0.00028 0.00021 -0.00061 0.00075 0.00074 + 47 3PZ 0.00171 0.00036 0.00021 -0.00396 0.00059 + 26 27 28 29 30 + 26 7PY 0.25939 + 27 7PZ 0.00000 0.09412 + 28 8D 0 0.00000 -0.01945 0.00456 + 29 8D+1 0.00000 0.00000 0.00000 0.00073 + 30 8D-1 -0.00555 0.00000 0.00000 0.00000 0.00073 + 31 8D+2 0.00063 0.00000 0.00000 0.00000 0.00003 + 32 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000 + 33 3 H 1S -0.04016 0.01788 0.00022 0.00000 -0.00810 + 34 2S -0.03121 0.01453 -0.00250 0.00000 -0.00226 + 35 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 36 3PY 0.00062 -0.00134 -0.00025 0.00000 0.00051 + 37 3PZ -0.00068 -0.00222 0.00060 0.00000 -0.00021 + 38 4 H 1S 0.02008 0.01788 0.00022 -0.00701 0.00405 + 39 2S 0.01561 0.01453 -0.00250 -0.00196 0.00113 + 40 3PX -0.00074 -0.00116 -0.00021 0.00031 -0.00035 + 41 3PY -0.00066 0.00067 0.00012 -0.00035 -0.00010 + 42 3PZ 0.00034 -0.00222 0.00060 -0.00018 0.00010 + 43 5 H 1S 0.02008 0.01788 0.00022 0.00701 0.00405 + 44 2S 0.01561 0.01453 -0.00250 0.00196 0.00113 + 45 3PX 0.00074 0.00116 0.00021 0.00031 0.00035 + 46 3PY -0.00066 0.00067 0.00012 0.00035 -0.00010 + 47 3PZ 0.00034 -0.00222 0.00060 0.00018 0.00010 + 31 32 33 34 35 + 31 8D+2 0.00001 + 32 8D-2 0.00000 0.00001 + 33 3 H 1S -0.00080 0.00000 0.18795 + 34 2S -0.00031 0.00000 0.05720 0.02103 + 35 3PX 0.00000 -0.00003 0.00000 0.00000 0.00018 + 36 3PY 0.00004 0.00000 -0.01385 -0.00359 0.00000 + 37 3PZ -0.00002 0.00000 0.00418 0.00097 0.00000 + 38 4 H 1S 0.00040 -0.00070 -0.01977 -0.01492 0.00426 + 39 2S 0.00015 -0.00027 -0.01492 -0.00582 0.00146 + 40 3PX -0.00003 0.00002 0.00024 0.00098 -0.00017 + 41 3PY -0.00001 -0.00003 0.00478 0.00112 0.00020 + 42 3PZ 0.00001 -0.00002 -0.00092 -0.00076 0.00011 + 43 5 H 1S 0.00040 0.00070 -0.01977 -0.01492 -0.00426 + 44 2S 0.00015 0.00027 -0.01492 -0.00582 -0.00146 + 45 3PX 0.00003 0.00002 -0.00024 -0.00098 -0.00017 + 46 3PY -0.00001 0.00003 0.00478 0.00112 -0.00020 + 47 3PZ 0.00001 0.00002 -0.00092 -0.00076 -0.00011 + 36 37 38 39 40 + 36 3PY 0.00121 + 37 3PZ -0.00032 0.00017 + 38 4 H 1S -0.00219 -0.00092 0.18795 + 39 2S 0.00029 -0.00076 0.05720 0.02103 + 40 3PX 0.00034 0.00003 -0.01200 -0.00311 0.00095 + 41 3PY -0.00048 0.00011 0.00693 0.00179 -0.00045 + 42 3PZ -0.00003 0.00005 0.00418 0.00097 -0.00028 + 43 5 H 1S -0.00219 -0.00092 -0.01977 -0.01492 -0.00402 + 44 2S 0.00029 -0.00076 -0.01492 -0.00582 -0.00048 + 45 3PX -0.00034 -0.00003 0.00402 0.00048 -0.00063 + 46 3PY -0.00048 0.00011 -0.00260 -0.00141 -0.00007 + 47 3PZ -0.00003 0.00005 -0.00092 -0.00076 -0.00008 + 41 42 43 44 45 + 41 3PY 0.00043 + 42 3PZ 0.00016 0.00017 + 43 5 H 1S -0.00260 -0.00092 0.18795 + 44 2S -0.00141 -0.00076 0.05720 0.02103 + 45 3PX 0.00007 0.00008 0.01200 0.00311 0.00095 + 46 3PY -0.00001 -0.00008 0.00693 0.00179 0.00045 + 47 3PZ -0.00008 0.00005 0.00418 0.00097 0.00028 + 46 47 + 46 3PY 0.00043 + 47 3PZ 0.00016 0.00017 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02973 + 2 2S -0.05345 0.14624 + 3 3S -0.05896 0.10274 0.07599 + 4 4PX 0.00000 0.00000 0.00000 0.19946 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19946 + 6 4PZ 0.00600 -0.01159 0.00643 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09098 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09098 + 9 5PZ 0.00188 -0.00498 0.00419 0.00000 0.00000 + 10 6D 0 -0.00152 0.00201 0.00284 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00453 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00453 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01060 + 14 6D-2 0.00000 0.00000 0.00000 -0.01060 0.00000 + 15 2 Cl 1S -0.00018 0.00005 -0.00366 0.00000 0.00000 + 16 2S 0.00074 -0.00077 0.01426 0.00000 0.00000 + 17 3S -0.00008 -0.00285 -0.01912 0.00000 0.00000 + 18 4S 0.00747 -0.01513 -0.03591 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00427 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00427 + 21 5PZ -0.01106 0.02303 0.02689 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.01161 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.01161 + 24 6PZ 0.02492 -0.05194 -0.06174 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02624 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02624 + 27 7PZ 0.01093 -0.02419 -0.03234 0.00000 0.00000 + 28 8D 0 -0.00625 0.01255 0.01149 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.01037 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01037 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00093 + 32 8D-2 0.00000 0.00000 0.00000 -0.00093 0.00000 + 33 3 H 1S -0.03643 0.07473 0.04843 0.00000 0.16540 + 34 2S -0.00213 0.00707 0.00250 0.00000 0.05592 + 35 3PX 0.00000 0.00000 0.00000 0.00591 0.00000 + 36 3PY 0.00506 -0.00978 -0.00646 0.00000 -0.00943 + 37 3PZ -0.00149 0.00278 0.00221 0.00000 0.00409 + 38 4 H 1S -0.03643 0.07473 0.04843 0.14324 -0.08270 + 39 2S -0.00213 0.00707 0.00250 0.04842 -0.02796 + 40 3PX 0.00438 -0.00847 -0.00559 -0.00560 0.00664 + 41 3PY -0.00253 0.00489 0.00323 0.00664 0.00207 + 42 3PZ -0.00149 0.00278 0.00221 0.00354 -0.00205 + 43 5 H 1S -0.03643 0.07473 0.04843 -0.14324 -0.08270 + 44 2S -0.00213 0.00707 0.00250 -0.04842 -0.02796 + 45 3PX -0.00438 0.00847 0.00559 -0.00560 -0.00664 + 46 3PY -0.00253 0.00489 0.00323 -0.00664 0.00207 + 47 3PZ -0.00149 0.00278 0.00221 -0.00354 -0.00205 + 6 7 8 9 10 + 6 4PZ 0.13572 + 7 5PX 0.00000 0.04151 + 8 5PY 0.00000 0.00000 0.04151 + 9 5PZ 0.06372 0.00000 0.00000 0.03031 + 10 6D 0 0.01621 0.00000 0.00000 0.00745 0.00209 + 11 6D+1 0.00000 -0.00202 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00202 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00483 0.00000 0.00000 + 14 6D-2 0.00000 -0.00483 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00459 0.00000 0.00000 -0.00009 0.00137 + 16 2S -0.01429 0.00000 0.00000 0.00222 -0.00478 + 17 3S 0.02920 0.00000 0.00000 0.00432 0.00770 + 18 4S -0.00624 0.00000 0.00000 -0.01437 0.00395 + 19 5PX 0.00000 0.00113 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00113 0.00000 0.00000 + 21 5PZ 0.07249 0.00000 0.00000 0.03525 0.00862 + 22 6PX 0.00000 -0.00414 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.00414 0.00000 0.00000 + 24 6PZ -0.17275 0.00000 0.00000 -0.08410 -0.02097 + 25 7PX 0.00000 -0.01106 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.01106 0.00000 0.00000 + 27 7PZ -0.10266 0.00000 0.00000 -0.05015 -0.01221 + 28 8D 0 0.02051 0.00000 0.00000 0.00982 0.00272 + 29 8D+1 0.00000 -0.00475 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.00475 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 -0.00042 0.00000 0.00000 + 32 8D-2 0.00000 -0.00042 0.00000 0.00000 0.00000 + 33 3 H 1S -0.04479 0.00000 0.07538 -0.02082 -0.00367 + 34 2S -0.01963 0.00000 0.02542 -0.00938 -0.00214 + 35 3PX 0.00000 0.00269 0.00000 0.00000 0.00000 + 36 3PY 0.00447 0.00000 -0.00431 0.00209 0.00030 + 37 3PZ 0.00203 0.00000 0.00187 0.00096 0.00031 + 38 4 H 1S -0.04479 0.06528 -0.03769 -0.02082 -0.00367 + 39 2S -0.01963 0.02202 -0.01271 -0.00938 -0.00214 + 40 3PX 0.00387 -0.00256 0.00303 0.00181 0.00026 + 41 3PY -0.00223 0.00303 0.00094 -0.00104 -0.00015 + 42 3PZ 0.00203 0.00162 -0.00093 0.00096 0.00031 + 43 5 H 1S -0.04479 -0.06528 -0.03769 -0.02082 -0.00367 + 44 2S -0.01963 -0.02202 -0.01271 -0.00938 -0.00214 + 45 3PX -0.00387 -0.00256 -0.00303 -0.00181 -0.00026 + 46 3PY -0.00223 -0.00303 0.00094 -0.00104 -0.00015 + 47 3PZ 0.00203 -0.00162 -0.00093 0.00096 0.00031 + 11 12 13 14 15 + 11 6D+1 0.00075 + 12 6D-1 0.00000 0.00075 + 13 6D+2 0.00000 0.00031 0.00057 + 14 6D-2 0.00031 0.00000 0.00000 0.00057 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08767 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31961 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03158 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.05061 + 19 5PX -0.00678 0.00000 0.00000 -0.00099 0.00000 + 20 5PY 0.00000 -0.00678 -0.00099 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 + 22 6PX 0.01668 0.00000 0.00000 0.00246 0.00000 + 23 6PY 0.00000 0.01668 0.00246 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00595 + 25 7PX 0.01349 0.00000 0.00000 0.00284 0.00000 + 26 7PY 0.00000 0.01349 0.00284 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00347 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00017 + 29 8D+1 -0.00011 0.00000 0.00000 0.00051 0.00000 + 30 8D-1 0.00000 -0.00011 0.00051 0.00000 0.00000 + 31 8D+2 0.00000 0.00005 0.00005 0.00000 0.00000 + 32 8D-2 0.00005 0.00000 0.00000 0.00005 0.00000 + 33 3 H 1S 0.00000 -0.00468 -0.00890 0.00000 -0.00112 + 34 2S 0.00000 -0.00247 -0.00311 0.00000 -0.00001 + 35 3PX -0.00015 0.00000 0.00000 -0.00032 0.00000 + 36 3PY 0.00000 0.00018 0.00050 0.00000 0.00006 + 37 3PZ 0.00000 -0.00010 -0.00022 0.00000 0.00009 + 38 4 H 1S -0.00406 0.00234 0.00445 -0.00770 -0.00112 + 39 2S -0.00214 0.00124 0.00155 -0.00269 -0.00001 + 40 3PX 0.00010 -0.00014 -0.00035 0.00029 0.00005 + 41 3PY -0.00014 -0.00007 -0.00011 -0.00035 -0.00003 + 42 3PZ -0.00009 0.00005 0.00011 -0.00019 0.00009 + 43 5 H 1S 0.00406 0.00234 0.00445 0.00770 -0.00112 + 44 2S 0.00214 0.00124 0.00155 0.00269 -0.00001 + 45 3PX 0.00010 0.00014 0.00035 0.00029 -0.00005 + 46 3PY 0.00014 -0.00007 -0.00011 0.00035 -0.00003 + 47 3PZ 0.00009 0.00005 0.00011 0.00019 0.00009 + 16 17 18 19 20 + 16 2S 1.16736 + 17 3S -0.11205 0.24479 + 18 4S -0.18882 0.28163 0.34090 + 19 5PX 0.00000 0.00000 0.00000 1.07020 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.07020 + 21 5PZ 0.00986 -0.01346 -0.03968 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.17099 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.17099 + 24 6PZ -0.02513 0.03190 0.09759 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.13362 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.13362 + 27 7PZ -0.01403 0.02423 0.06336 0.00000 0.00000 + 28 8D 0 -0.00033 0.00084 -0.00671 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00313 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00313 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00029 + 32 8D-2 0.00000 0.00000 0.00000 -0.00029 0.00000 + 33 3 H 1S 0.00307 -0.00918 -0.00484 0.00000 0.01326 + 34 2S -0.00024 0.00040 0.00583 0.00000 0.01369 + 35 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 + 36 3PY -0.00012 0.00046 0.00020 0.00000 0.00012 + 37 3PZ -0.00035 0.00039 -0.00045 0.00000 0.00008 + 38 4 H 1S 0.00307 -0.00918 -0.00484 0.01149 -0.00663 + 39 2S -0.00024 0.00040 0.00583 0.01185 -0.00684 + 40 3PX -0.00010 0.00040 0.00017 0.00017 0.00009 + 41 3PY 0.00006 -0.00023 -0.00010 0.00009 0.00028 + 42 3PZ -0.00035 0.00039 -0.00045 0.00007 -0.00004 + 43 5 H 1S 0.00307 -0.00918 -0.00484 -0.01149 -0.00663 + 44 2S -0.00024 0.00040 0.00583 -0.01185 -0.00684 + 45 3PX 0.00010 -0.00040 -0.00017 0.00017 -0.00009 + 46 3PY 0.00006 -0.00023 -0.00010 -0.00009 0.00028 + 47 3PZ -0.00035 0.00039 -0.00045 -0.00007 -0.00004 + 21 22 23 24 25 + 21 5PZ 1.04653 + 22 6PX 0.00000 0.41539 + 23 6PY 0.00000 0.00000 0.41539 + 24 6PZ -0.11197 0.00000 0.00000 0.27065 + 25 7PX 0.00000 0.32732 0.00000 0.00000 0.25939 + 26 7PY 0.00000 0.00000 0.32732 0.00000 0.00000 + 27 7PZ -0.06649 0.00000 0.00000 0.15924 0.00000 + 28 8D 0 0.01398 0.00000 0.00000 -0.03372 0.00000 + 29 8D+1 0.00000 -0.00819 0.00000 0.00000 -0.00555 + 30 8D-1 0.00000 0.00000 -0.00819 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00071 0.00000 0.00000 + 32 8D-2 0.00000 0.00071 0.00000 0.00000 0.00063 + 33 3 H 1S -0.00977 0.00000 -0.03305 0.02456 0.00000 + 34 2S -0.00999 0.00000 -0.03362 0.02385 0.00000 + 35 3PX 0.00000 -0.00073 0.00000 0.00000 -0.00108 + 36 3PY 0.00057 0.00000 -0.00025 -0.00151 0.00000 + 37 3PZ 0.00171 0.00000 -0.00042 -0.00396 0.00000 + 38 4 H 1S -0.00977 -0.02862 0.01653 0.02456 -0.03478 + 39 2S -0.00999 -0.02912 0.01681 0.02385 -0.02703 + 40 3PX 0.00049 -0.00037 -0.00021 -0.00130 0.00019 + 41 3PY -0.00028 -0.00021 -0.00061 0.00075 -0.00074 + 42 3PZ 0.00171 -0.00036 0.00021 -0.00396 -0.00059 + 43 5 H 1S -0.00977 0.02862 0.01653 0.02456 0.03478 + 44 2S -0.00999 0.02912 0.01681 0.02385 0.02703 + 45 3PX -0.00049 -0.00037 0.00021 0.00130 0.00019 + 46 3PY -0.00028 0.00021 -0.00061 0.00075 0.00074 + 47 3PZ 0.00171 0.00036 0.00021 -0.00396 0.00059 + 26 27 28 29 30 + 26 7PY 0.25939 + 27 7PZ 0.00000 0.09412 + 28 8D 0 0.00000 -0.01945 0.00456 + 29 8D+1 0.00000 0.00000 0.00000 0.00073 + 30 8D-1 -0.00555 0.00000 0.00000 0.00000 0.00073 + 31 8D+2 0.00063 0.00000 0.00000 0.00000 0.00003 + 32 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000 + 33 3 H 1S -0.04016 0.01788 0.00022 0.00000 -0.00810 + 34 2S -0.03121 0.01453 -0.00250 0.00000 -0.00226 + 35 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 + 36 3PY 0.00062 -0.00134 -0.00025 0.00000 0.00051 + 37 3PZ -0.00068 -0.00222 0.00060 0.00000 -0.00021 + 38 4 H 1S 0.02008 0.01788 0.00022 -0.00701 0.00405 + 39 2S 0.01561 0.01453 -0.00250 -0.00196 0.00113 + 40 3PX -0.00074 -0.00116 -0.00021 0.00031 -0.00035 + 41 3PY -0.00066 0.00067 0.00012 -0.00035 -0.00010 + 42 3PZ 0.00034 -0.00222 0.00060 -0.00018 0.00010 + 43 5 H 1S 0.02008 0.01788 0.00022 0.00701 0.00405 + 44 2S 0.01561 0.01453 -0.00250 0.00196 0.00113 + 45 3PX 0.00074 0.00116 0.00021 0.00031 0.00035 + 46 3PY -0.00066 0.00067 0.00012 0.00035 -0.00010 + 47 3PZ 0.00034 -0.00222 0.00060 0.00018 0.00010 + 31 32 33 34 35 + 31 8D+2 0.00001 + 32 8D-2 0.00000 0.00001 + 33 3 H 1S -0.00080 0.00000 0.18795 + 34 2S -0.00031 0.00000 0.05720 0.02103 + 35 3PX 0.00000 -0.00003 0.00000 0.00000 0.00018 + 36 3PY 0.00004 0.00000 -0.01385 -0.00359 0.00000 + 37 3PZ -0.00002 0.00000 0.00418 0.00097 0.00000 + 38 4 H 1S 0.00040 -0.00070 -0.01977 -0.01492 0.00426 + 39 2S 0.00015 -0.00027 -0.01492 -0.00582 0.00146 + 40 3PX -0.00003 0.00002 0.00024 0.00098 -0.00017 + 41 3PY -0.00001 -0.00003 0.00478 0.00112 0.00020 + 42 3PZ 0.00001 -0.00002 -0.00092 -0.00076 0.00011 + 43 5 H 1S 0.00040 0.00070 -0.01977 -0.01492 -0.00426 + 44 2S 0.00015 0.00027 -0.01492 -0.00582 -0.00146 + 45 3PX 0.00003 0.00002 -0.00024 -0.00098 -0.00017 + 46 3PY -0.00001 0.00003 0.00478 0.00112 -0.00020 + 47 3PZ 0.00001 0.00002 -0.00092 -0.00076 -0.00011 + 36 37 38 39 40 + 36 3PY 0.00121 + 37 3PZ -0.00032 0.00017 + 38 4 H 1S -0.00219 -0.00092 0.18795 + 39 2S 0.00029 -0.00076 0.05720 0.02103 + 40 3PX 0.00034 0.00003 -0.01200 -0.00311 0.00095 + 41 3PY -0.00048 0.00011 0.00693 0.00179 -0.00045 + 42 3PZ -0.00003 0.00005 0.00418 0.00097 -0.00028 + 43 5 H 1S -0.00219 -0.00092 -0.01977 -0.01492 -0.00402 + 44 2S 0.00029 -0.00076 -0.01492 -0.00582 -0.00048 + 45 3PX -0.00034 -0.00003 0.00402 0.00048 -0.00063 + 46 3PY -0.00048 0.00011 -0.00260 -0.00141 -0.00007 + 47 3PZ -0.00003 0.00005 -0.00092 -0.00076 -0.00008 + 41 42 43 44 45 + 41 3PY 0.00043 + 42 3PZ 0.00016 0.00017 + 43 5 H 1S -0.00260 -0.00092 0.18795 + 44 2S -0.00141 -0.00076 0.05720 0.02103 + 45 3PX 0.00007 0.00008 0.01200 0.00311 0.00095 + 46 3PY -0.00001 -0.00008 0.00693 0.00179 0.00045 + 47 3PZ -0.00008 0.00005 0.00418 0.00097 0.00028 + 46 47 + 46 3PY 0.00043 + 47 3PZ 0.00016 0.00017 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05946 + 2 2S -0.02204 0.29247 + 3 3S -0.02118 0.16448 0.15199 + 4 4PX 0.00000 0.00000 0.00000 0.39891 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39891 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09658 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09658 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 + 16 2S 0.00000 -0.00001 0.00133 0.00000 0.00000 + 17 3S 0.00000 -0.00035 -0.00772 0.00000 0.00000 + 18 4S 0.00036 -0.00521 -0.02594 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 5PZ 0.00000 -0.00023 -0.00113 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00074 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00074 + 24 6PZ -0.00032 0.01180 0.02447 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00670 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00670 + 27 7PZ -0.00172 0.01967 0.03468 0.00000 0.00000 + 28 8D 0 -0.00015 0.00369 0.00278 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00154 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00154 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00384 0.05075 0.04453 0.00000 0.12398 + 34 2S -0.00038 0.00670 0.00368 0.00000 0.02221 + 35 3PX 0.00000 0.00000 0.00000 0.00263 0.00000 + 36 3PY -0.00096 0.00750 0.00300 0.00000 0.00659 + 37 3PZ -0.00009 0.00071 0.00034 0.00000 0.00155 + 38 4 H 1S -0.00384 0.05075 0.04453 0.09298 0.03099 + 39 2S -0.00038 0.00670 0.00368 0.01666 0.00555 + 40 3PX -0.00072 0.00563 0.00225 0.00231 0.00329 + 41 3PY -0.00024 0.00188 0.00075 0.00329 0.00033 + 42 3PZ -0.00009 0.00071 0.00034 0.00116 0.00039 + 43 5 H 1S -0.00384 0.05075 0.04453 0.09298 0.03099 + 44 2S -0.00038 0.00670 0.00368 0.01666 0.00555 + 45 3PX -0.00072 0.00563 0.00225 0.00231 0.00329 + 46 3PY -0.00024 0.00188 0.00075 0.00329 0.00033 + 47 3PZ -0.00009 0.00071 0.00034 0.00116 0.00039 + 6 7 8 9 10 + 6 4PZ 0.27144 + 7 5PX 0.00000 0.08301 + 8 5PY 0.00000 0.00000 0.08301 + 9 5PZ 0.06764 0.00000 0.00000 0.06062 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00418 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00001 + 16 2S -0.00025 0.00000 0.00000 0.00055 -0.00026 + 17 3S 0.00594 0.00000 0.00000 0.00361 0.00269 + 18 4S -0.00216 0.00000 0.00000 -0.01579 0.00124 + 19 5PX 0.00000 0.00004 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00004 0.00000 0.00000 + 21 5PZ -0.00165 0.00000 0.00000 -0.00259 -0.00054 + 22 6PX 0.00000 -0.00123 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.00123 0.00000 0.00000 + 24 6PZ 0.05974 0.00000 0.00000 0.04396 0.01054 + 25 7PX 0.00000 -0.00894 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.00894 0.00000 0.00000 + 27 7PZ 0.05082 0.00000 0.00000 0.03283 0.00219 + 28 8D 0 0.00847 0.00000 0.00000 0.00137 0.00134 + 29 8D+1 0.00000 0.00144 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00144 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.01111 0.00000 0.08071 0.00738 0.00105 + 34 2S 0.00258 0.00000 0.02567 0.00314 0.00012 + 35 3PX 0.00000 0.00157 0.00000 0.00000 0.00000 + 36 3PY 0.00169 0.00000 -0.00011 0.00039 -0.00001 + 37 3PZ 0.00065 0.00000 0.00035 0.00050 -0.00015 + 38 4 H 1S 0.01111 0.06053 0.02018 0.00738 0.00105 + 39 2S 0.00258 0.01925 0.00642 0.00314 0.00012 + 40 3PX 0.00127 -0.00042 0.00073 0.00029 -0.00001 + 41 3PY 0.00042 0.00073 0.00042 0.00010 0.00000 + 42 3PZ 0.00065 0.00026 0.00009 0.00050 -0.00015 + 43 5 H 1S 0.01111 0.06053 0.02018 0.00738 0.00105 + 44 2S 0.00258 0.01925 0.00642 0.00314 0.00012 + 45 3PX 0.00127 -0.00042 0.00073 0.00029 -0.00001 + 46 3PY 0.00042 0.00073 0.00042 0.00010 0.00000 + 47 3PZ 0.00065 0.00026 0.00009 0.00050 -0.00015 + 11 12 13 14 15 + 11 6D+1 0.00151 + 12 6D-1 0.00000 0.00151 + 13 6D+2 0.00000 0.00000 0.00114 + 14 6D-2 0.00000 0.00000 0.00000 0.00114 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17535 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.17658 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00332 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00469 + 19 5PX -0.00009 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00331 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00331 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00469 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00469 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00005 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.00196 0.00562 0.00000 0.00000 + 34 2S 0.00000 0.00020 0.00038 0.00000 0.00000 + 35 3PX 0.00004 0.00000 0.00000 -0.00027 0.00000 + 36 3PY 0.00000 0.00007 0.00008 0.00000 0.00000 + 37 3PZ 0.00000 -0.00006 0.00007 0.00000 0.00000 + 38 4 H 1S 0.00147 0.00049 0.00140 0.00421 0.00000 + 39 2S 0.00015 0.00005 0.00010 0.00029 0.00000 + 40 3PX 0.00002 0.00004 -0.00011 0.00010 0.00000 + 41 3PY 0.00004 0.00001 -0.00008 -0.00011 0.00000 + 42 3PZ -0.00005 -0.00002 0.00002 0.00006 0.00000 + 43 5 H 1S 0.00147 0.00049 0.00140 0.00421 0.00000 + 44 2S 0.00015 0.00005 0.00010 0.00029 0.00000 + 45 3PX 0.00002 0.00004 -0.00011 0.00010 0.00000 + 46 3PY 0.00004 0.00001 -0.00008 -0.00011 0.00000 + 47 3PZ -0.00005 -0.00002 0.00002 0.00006 0.00000 + 16 17 18 19 20 + 16 2S 2.33471 + 17 3S -0.03709 0.48958 + 18 4S -0.11616 0.47515 0.68179 + 19 5PX 0.00000 0.00000 0.00000 2.14041 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.14041 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.11634 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.11634 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02393 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02393 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000 + 34 2S -0.00001 0.00008 0.00247 0.00000 0.00012 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 37 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 + 38 4 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000 + 39 2S -0.00001 0.00008 0.00247 0.00009 0.00003 + 40 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000 + 44 2S -0.00001 0.00008 0.00247 0.00009 0.00003 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.09307 + 22 6PX 0.00000 0.83078 + 23 6PY 0.00000 0.00000 0.83078 + 24 6PZ -0.07618 0.00000 0.00000 0.54131 + 25 7PX 0.00000 0.40547 0.00000 0.00000 0.51879 + 26 7PY 0.00000 0.00000 0.40547 0.00000 0.00000 + 27 7PZ -0.01191 0.00000 0.00000 0.19726 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00001 0.00000 -0.00047 -0.00072 0.00000 + 34 2S 0.00017 0.00000 -0.00305 -0.00448 0.00000 + 35 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 36 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 + 37 3PZ 0.00000 0.00000 -0.00001 0.00012 0.00000 + 38 4 H 1S 0.00001 -0.00035 -0.00012 -0.00072 -0.00468 + 39 2S 0.00017 -0.00229 -0.00076 -0.00448 -0.00765 + 40 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 41 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 + 42 3PZ 0.00000 -0.00001 0.00000 0.00012 -0.00008 + 43 5 H 1S 0.00001 -0.00035 -0.00012 -0.00072 -0.00468 + 44 2S 0.00017 -0.00229 -0.00076 -0.00448 -0.00765 + 45 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 + 46 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 + 47 3PZ 0.00000 -0.00001 0.00000 0.00012 -0.00008 + 26 27 28 29 30 + 26 7PY 0.51879 + 27 7PZ 0.00000 0.18824 + 28 8D 0 0.00000 0.00000 0.00913 + 29 8D+1 0.00000 0.00000 0.00000 0.00145 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00624 -0.00576 0.00001 0.00000 0.00026 + 34 2S -0.01020 -0.00983 -0.00024 0.00000 0.00021 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 3PY 0.00000 -0.00020 0.00001 0.00000 0.00001 + 37 3PZ -0.00010 0.00053 0.00002 0.00000 0.00001 + 38 4 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007 + 39 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005 + 40 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000 + 41 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 + 42 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000 + 43 5 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007 + 44 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005 + 45 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000 + 46 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 + 47 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000 + 31 32 33 34 35 + 31 8D+2 0.00001 + 32 8D-2 0.00000 0.00001 + 33 3 H 1S 0.00001 0.00000 0.37591 + 34 2S 0.00001 0.00000 0.07835 0.04206 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 36 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032 + 39 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022 + 40 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001 + 41 3PY 0.00000 0.00000 0.00062 0.00029 0.00002 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032 + 44 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022 + 45 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001 + 46 3PY 0.00000 0.00000 0.00062 0.00029 0.00002 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 3PY 0.00241 + 37 3PZ 0.00000 0.00035 + 38 4 H 1S 0.00028 0.00000 0.37591 + 39 2S -0.00007 0.00000 0.07835 0.04206 + 40 3PX 0.00004 0.00000 0.00000 0.00000 0.00190 + 41 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00028 0.00000 -0.00222 -0.00668 0.00060 + 44 2S -0.00007 0.00000 -0.00668 -0.00579 0.00014 + 45 3PX 0.00004 0.00000 0.00060 0.00014 0.00014 + 46 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 3PY 0.00087 + 42 3PZ 0.00000 0.00035 + 43 5 H 1S 0.00000 0.00000 0.37591 + 44 2S 0.00000 0.00000 0.07835 0.04206 + 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00190 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 + 46 3PY 0.00087 + 47 3PZ 0.00000 0.00035 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99930 0.99930 0.00000 + 2 2S 0.66124 0.33062 0.33062 0.00000 + 3 3S 0.47835 0.23917 0.23917 0.00000 + 4 4PX 0.72505 0.36253 0.36253 0.00000 + 5 4PY 0.72505 0.36253 0.36253 0.00000 + 6 4PZ 0.50808 0.25404 0.25404 0.00000 + 7 5PX 0.33319 0.16660 0.16660 0.00000 + 8 5PY 0.33319 0.16660 0.16660 0.00000 + 9 5PZ 0.22641 0.11320 0.11320 0.00000 + 10 6D 0 0.02441 0.01220 0.01220 0.00000 + 11 6D+1 0.01278 0.00639 0.00639 0.00000 + 12 6D-1 0.01278 0.00639 0.00639 0.00000 + 13 6D+2 0.00998 0.00499 0.00499 0.00000 + 14 6D-2 0.00998 0.00499 0.00499 0.00000 + 15 2 Cl 1S 2.00010 1.00005 1.00005 0.00000 + 16 2S 2.00622 1.00311 1.00311 0.00000 + 17 3S 0.92835 0.46417 0.46417 0.00000 + 18 4S 1.00377 0.50189 0.50189 0.00000 + 19 5PX 2.00027 1.00014 1.00014 0.00000 + 20 5PY 2.00027 1.00014 1.00014 0.00000 + 21 5PZ 1.99938 0.99969 0.99969 0.00000 + 22 6PX 1.11597 0.55798 0.55798 0.00000 + 23 6PY 1.11597 0.55798 0.55798 0.00000 + 24 6PZ 0.79727 0.39864 0.39864 0.00000 + 25 7PX 0.86446 0.43223 0.43223 0.00000 + 26 7PY 0.86446 0.43223 0.43223 0.00000 + 27 7PZ 0.46631 0.23316 0.23316 0.00000 + 28 8D 0 0.02602 0.01301 0.01301 0.00000 + 29 8D+1 0.00520 0.00260 0.00260 0.00000 + 30 8D-1 0.00520 0.00260 0.00260 0.00000 + 31 8D+2 0.00003 0.00002 0.00002 0.00000 + 32 8D-2 0.00003 0.00002 0.00002 0.00000 + 33 3 H 1S 0.74737 0.37369 0.37369 0.00000 + 34 2S 0.13530 0.06765 0.06765 0.00000 + 35 3PX 0.00537 0.00269 0.00269 0.00000 + 36 3PY 0.02108 0.01054 0.01054 0.00000 + 37 3PZ 0.00476 0.00238 0.00238 0.00000 + 38 4 H 1S 0.74737 0.37369 0.37369 0.00000 + 39 2S 0.13530 0.06765 0.06765 0.00000 + 40 3PX 0.01715 0.00858 0.00858 0.00000 + 41 3PY 0.00930 0.00465 0.00465 0.00000 + 42 3PZ 0.00476 0.00238 0.00238 0.00000 + 43 5 H 1S 0.74737 0.37369 0.37369 0.00000 + 44 2S 0.13530 0.06765 0.06765 0.00000 + 45 3PX 0.01715 0.00858 0.00858 0.00000 + 46 3PY 0.00930 0.00465 0.00465 0.00000 + 47 3PZ 0.00476 0.00238 0.00238 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.573452 0.244774 0.413614 0.413614 0.413614 + 2 Cl 0.244774 17.068611 -0.038032 -0.038032 -0.038032 + 3 H 0.413614 -0.038032 0.577779 -0.019740 -0.019740 + 4 H 0.413614 -0.038032 -0.019740 0.577779 -0.019740 + 5 H 0.413614 -0.038032 -0.019740 -0.019740 0.577779 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.059067 0.000000 + 2 Cl -0.199289 0.000000 + 3 H 0.086119 0.000000 + 4 H 0.086119 0.000000 + 5 H 0.086119 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.199289 0.000000 + 2 Cl -0.199289 0.000000 + Electronic spatial extent (au): = 132.1189 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2268 Tot= 2.2268 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.8466 YY= -19.8466 ZZ= -18.0676 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5930 YY= -0.5930 ZZ= 1.1860 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.7727 ZZZ= 1.4339 XYY= 0.0000 + XXY= -0.7727 XXZ= -0.9259 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9259 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -27.2315 YYYY= -27.2315 ZZZZ= -115.8664 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1984 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.0772 XXZZ= -23.8839 YYZZ= -23.8839 + XXYZ= 1.1984 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.099276396429D+01 E-N=-1.288592552159D+03 KE= 4.990844462170D+02 + Symmetry A' KE= 4.513230216053D+02 + Symmetry A" KE= 4.776142461174D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -104.816526 137.133333 + 2 (A1)--O -11.299483 16.030336 + 3 (A1)--O -10.543047 21.786531 + 4 (A1)--O -8.010613 20.627077 + 5 (E)--O -8.007224 20.649064 + 6 (E)--O -8.007224 20.649064 + 7 (A1)--O -1.122214 2.408382 + 8 (A1)--O -0.915037 1.858517 + 9 (E)--O -0.615896 1.050512 + 10 (E)--O -0.615896 1.050512 + 11 (A1)--O -0.538672 1.936623 + 12 (E)--O -0.432338 2.181137 + 13 (E)--O -0.432338 2.181137 + 14 (A1)--V 0.167193 1.016417 + 15 (A1)--V 0.222359 1.415459 + 16 (E)--V 0.242894 0.584374 + 17 (E)--V 0.242894 0.584374 + 18 (E)--V 0.583365 1.288969 + 19 (E)--V 0.583365 1.288969 + 20 (A1)--V 0.594160 1.540269 + 21 (A1)--V 0.725469 3.070975 + 22 (E)--V 0.783927 3.060792 + 23 (E)--V 0.783927 3.060792 + 24 (E)--V 0.847288 2.104942 + 25 (E)--V 0.847288 2.104942 + 26 (A1)--V 0.856304 2.557705 + 27 (E)--V 0.934018 1.892215 + 28 (E)--V 0.934018 1.892215 + 29 (A1)--V 0.978063 2.927372 + 30 (E)--V 1.007517 2.083741 + 31 (E)--V 1.007517 2.083741 + 32 (A1)--V 1.242050 2.504960 + 33 (E)--V 1.344296 2.072845 + 34 (E)--V 1.344296 2.072845 + 35 (A1)--V 1.494072 3.016917 + 36 (A2)--V 1.640714 2.030918 + 37 (E)--V 1.847515 2.382467 + 38 (E)--V 1.847515 2.382467 + 39 (A1)--V 1.939975 3.000643 + 40 (E)--V 1.997031 2.615928 + 41 (E)--V 1.997031 2.615928 + 42 (A1)--V 2.163495 2.720927 + 43 (E)--V 2.405764 2.925640 + 44 (E)--V 2.405764 2.925640 + 45 (A1)--V 2.729610 4.140749 + 46 (E)--V 2.753254 4.439118 + 47 (E)--V 2.753254 4.439118 + Total kinetic energy from orbitals= 4.990844462170D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3Cl1\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H + ,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1, + 1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1 + \HF=-499.1177962\MP2=-499.4029151\MP3=-499.4298069\PUHF=-499.1177962\P + MP2-0=-499.4029151\MP4SDQ=-499.4326352\CCSD=-499.4329161\CCSD(T)=-499. + 4400543\RMSD=4.628e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ + + + LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. + Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. + File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:47:59 2019. diff --git a/Ref/Molecules/g09/VDZ/CH3Cl.xyz b/Ref/Molecules/g09/VDZ/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/Ref/Molecules/g09/CH3SH.inp b/Ref/Molecules/g09/VDZ/CH3SH.inp similarity index 86% rename from Ref/Molecules/g09/CH3SH.inp rename to Ref/Molecules/g09/VDZ/CH3SH.inp index 68694df..e0d5c85 100644 --- a/Ref/Molecules/g09/CH3SH.inp +++ b/Ref/Molecules/g09/VDZ/CH3SH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/CH3SH.out b/Ref/Molecules/g09/VDZ/CH3SH.out new file mode 100644 index 0000000..d38e391 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH3SH.out @@ -0,0 +1,2475 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3SH.inp + Output=CH3SH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39851.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39852. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:47:59 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + There are 38 symmetry adapted cartesian basis functions of A' symmetry. + There are 16 symmetry adapted cartesian basis functions of A" symmetry. + There are 36 symmetry adapted basis functions of A' symmetry. + There are 16 symmetry adapted basis functions of A" symmetry. + 52 basis functions, 132 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16 + NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16 + Leave Link 302 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.479890162877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:48:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1877412. + IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585 + LenX= 32546585 LenY= 32543228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.628312923654 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.200D+00 0.800D+00 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F + DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03 + ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 + Coeff-Com: -0.241D-01 0.124D+00 0.900D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.120D+00 0.904D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F + DIIS: error= 6.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04 + ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 + Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff-Com: 0.108D+01 + Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff: 0.108D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff-Com: -0.178D+00 0.124D+01 + Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff: -0.178D+00 0.124D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff-Com: -0.156D-01-0.275D+00 0.127D+01 + Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff: -0.156D-01-0.275D+00 0.127D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.66D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08 + ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07 + + SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:48:01 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Range of M.O.s used for correlation: 7 52 + NBasis= 52 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.7145214981D-15 + Leave Link 801 at Mon Mar 25 23:48:01 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 417634 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3225500 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 417634 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3048023 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + alpha-beta T2 = 0.8443774832D-01 E2= -0.2224565155D+00 + beta-beta T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + ANorm= 0.1053510067D+01 + E2 = -0.2860201936D+00 EUMP2 = -0.43801155462312D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43801155462D+03 + Leave Link 804 at Mon Mar 25 23:48:02 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1801064. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.36916326D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9808426D-02 conv= 1.00D-05. + RLE energy= -0.2802724595 + E3= -0.31050719D-01 EROMP3= -0.43804260534D+03 + E4(SDQ)= -0.36977518D-02 ROMP4(SDQ)= -0.43804630309D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28015459 E(Corr)= -438.00568902 + NORM(A)= 0.10512090D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4704080D-01 conv= 1.00D-05. + RLE energy= -0.2859971183 + DE(Corr)= -0.31066281 E(CORR)= -438.03619724 Delta=-3.05D-02 + NORM(A)= 0.10532854D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8555279D-01 conv= 1.00D-05. + RLE energy= -0.3060553735 + DE(Corr)= -0.31208948 E(CORR)= -438.03762391 Delta=-1.43D-03 + NORM(A)= 0.10619098D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7369407D-01 conv= 1.00D-05. + RLE energy= -0.3208262754 + DE(Corr)= -0.31710189 E(CORR)= -438.04263632 Delta=-5.01D-03 + NORM(A)= 0.10696815D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8041968D-03 conv= 1.00D-05. + RLE energy= -0.3212050962 + DE(Corr)= -0.32108717 E(CORR)= -438.04662160 Delta=-3.99D-03 + NORM(A)= 0.10699495D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1648076D-03 conv= 1.00D-05. + RLE energy= -0.3211899946 + DE(Corr)= -0.32118988 E(CORR)= -438.04672431 Delta=-1.03D-04 + NORM(A)= 0.10699532D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6471746D-04 conv= 1.00D-05. + RLE energy= -0.3211906720 + DE(Corr)= -0.32118996 E(CORR)= -438.04672439 Delta=-8.26D-08 + NORM(A)= 0.10699551D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6415871D-04 conv= 1.00D-05. + RLE energy= -0.3211905325 + DE(Corr)= -0.32119089 E(CORR)= -438.04672532 Delta=-9.30D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3016071D-05 conv= 1.00D-05. + RLE energy= -0.3211901760 + DE(Corr)= -0.32119024 E(CORR)= -438.04672467 Delta= 6.50D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0498506D-05 conv= 1.00D-05. + RLE energy= -0.3211903353 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta=-9.00D-08 + NORM(A)= 0.10699549D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9287768D-06 conv= 1.00D-05. + RLE energy= -0.3211903455 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta= 8.92D-10 + NORM(A)= 0.10699550D+01 + CI/CC converged in 11 iterations to DelEn= 8.92D-10 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 + Largest amplitude= 3.81D-02 + Time for triples= 12.47 seconds. + T4(CCSD)= -0.83989251D-02 + T5(CCSD)= 0.17251635D-03 + CCSD(T)= -0.43805495117D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 17.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386 + Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064 + Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996 + Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250 + Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668 + Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133 + Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798 + Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124 + Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + 1 1 C 1S 0.00000 0.99735 -0.00009 0.00007 -0.00011 + 2 2S -0.00002 0.01830 -0.00021 -0.00024 0.00014 + 3 3S 0.00017 -0.00882 0.00253 0.00082 -0.00013 + 4 4PX 0.00000 -0.00007 0.00002 0.00003 0.00005 + 5 4PY 0.00001 -0.00013 0.00011 0.00005 -0.00018 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00006 0.00008 -0.00010 -0.00026 + 8 5PY -0.00012 0.00070 -0.00215 -0.00033 -0.00008 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00002 0.00022 0.00033 -0.00003 -0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00002 0.00038 0.00044 -0.00007 -0.00007 + 14 6D-2 -0.00001 0.00003 -0.00009 0.00001 0.00008 + 15 2 S 1S 1.00126 -0.00001 -0.27496 0.00022 0.00208 + 16 2S -0.00443 -0.00007 1.03572 -0.00072 -0.00766 + 17 3S 0.00083 -0.00017 0.03593 0.00038 0.00143 + 18 4S -0.00068 0.00180 -0.01566 -0.00084 -0.00087 + 19 5PX 0.00005 -0.00001 0.00509 0.72721 0.68088 + 20 5PY 0.00004 -0.00004 0.00451 -0.68065 0.72739 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00003 0.00002 0.00172 0.00868 0.00736 + 23 6PY 0.00000 0.00031 0.00112 -0.00823 0.00805 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00006 0.00005 -0.00196 -0.00078 -0.00052 + 26 7PY -0.00014 0.00100 -0.00272 0.00029 -0.00047 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 -0.00002 -0.00015 0.00003 -0.00025 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00004 0.00005 0.00055 0.00075 -0.00009 + 32 8D-2 -0.00001 -0.00001 -0.00019 -0.00002 0.00042 + 33 3 H 1S -0.00003 -0.00018 -0.00041 0.00021 0.00035 + 34 2S 0.00011 0.00010 0.00269 0.00028 0.00028 + 35 3PX 0.00006 0.00003 0.00097 -0.00004 -0.00021 + 36 3PY 0.00000 0.00007 0.00002 -0.00002 -0.00005 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00002 0.00008 -0.00030 -0.00009 0.00000 + 39 2S 0.00002 0.00127 0.00049 -0.00028 -0.00012 + 40 3PX 0.00000 -0.00038 0.00002 -0.00001 0.00003 + 41 3PY 0.00000 0.00010 -0.00003 0.00008 0.00001 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 44 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 45 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 46 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 47 3PZ 0.00000 0.00030 -0.00006 0.00000 -0.00002 + 48 6 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 49 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 50 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 51 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 52 3PZ 0.00000 -0.00030 0.00006 0.00000 0.00002 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + 1 1 C 1S 0.00000 -0.14206 0.12069 -0.00627 0.00000 + 2 2S 0.00000 0.28204 -0.24630 0.01256 0.00000 + 3 3S 0.00000 0.18946 -0.18847 -0.00080 0.00000 + 4 4PX 0.00000 -0.00137 0.01331 0.35613 0.00000 + 5 4PY 0.00000 -0.05648 -0.11907 0.10713 0.00000 + 6 4PZ 0.00003 0.00000 0.00000 0.00000 0.42259 + 7 5PX 0.00000 0.00487 0.00536 0.17389 0.00000 + 8 5PY 0.00000 -0.02171 -0.04021 0.05269 0.00000 + 9 5PZ -0.00023 0.00000 0.00000 0.00000 0.19427 + 10 6D 0 0.00000 -0.00919 -0.00596 0.02001 0.00000 + 11 6D+1 -0.00003 0.00000 0.00000 0.00000 0.01984 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00620 + 13 6D+2 0.00000 -0.01377 -0.01128 -0.00309 0.00000 + 14 6D-2 0.00000 -0.00082 -0.00218 -0.00103 0.00000 + 15 2 S 1S 0.00000 0.04961 0.05134 -0.01054 0.00000 + 16 2S 0.00000 -0.18718 -0.19029 0.03935 0.00000 + 17 3S 0.00000 0.30698 0.32988 -0.07138 0.00000 + 18 4S 0.00000 0.28753 0.33211 -0.09643 0.00000 + 19 5PX 0.00000 -0.01588 -0.03486 -0.10314 0.00000 + 20 5PY 0.00000 -0.04276 0.02886 0.02924 0.00000 + 21 5PZ 0.99691 0.00000 0.00000 0.00000 -0.05636 + 22 6PX 0.00000 0.02581 0.06663 0.22346 0.00000 + 23 6PY 0.00000 0.08812 -0.06173 -0.06459 0.00000 + 24 6PZ 0.00919 0.00000 0.00000 0.00000 0.12684 + 25 7PX 0.00000 0.00838 0.01871 0.13174 0.00000 + 26 7PY 0.00000 0.03351 -0.03587 -0.01996 0.00000 + 27 7PZ 0.00003 0.00000 0.00000 0.00000 0.08362 + 28 8D 0 0.00000 -0.01907 -0.00038 -0.00705 0.00000 + 29 8D+1 0.00024 0.00000 0.00000 0.00000 0.00471 + 30 8D-1 0.00028 0.00000 0.00000 0.00000 0.02668 + 31 8D+2 0.00000 -0.02335 0.02621 0.03582 0.00000 + 32 8D-2 0.00000 0.00040 -0.00282 0.01981 0.00000 + 33 3 H 1S 0.00000 0.10959 0.17755 0.17403 0.00000 + 34 2S 0.00000 0.00616 0.03372 0.06035 0.00000 + 35 3PX 0.00000 -0.01760 -0.02116 -0.01165 0.00000 + 36 3PY 0.00000 0.00214 0.00217 0.00045 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00328 + 38 4 H 1S 0.00000 0.12676 -0.16092 -0.26094 0.00000 + 39 2S 0.00000 0.01206 -0.02393 -0.07600 0.00000 + 40 3PX 0.00000 0.01764 -0.01934 -0.01406 0.00000 + 41 3PY 0.00000 -0.00616 0.00270 0.00971 0.00000 + 42 3PZ 0.00002 0.00000 0.00000 0.00000 0.01291 + 43 5 H 1S 0.00007 0.12218 -0.15512 0.17642 0.30209 + 44 2S 0.00007 0.00900 -0.02398 0.05503 0.10413 + 45 3PX -0.00001 -0.00827 0.00887 0.00247 -0.01292 + 46 3PY -0.00001 -0.00740 0.00419 -0.00268 -0.00966 + 47 3PZ 0.00000 -0.01479 0.01619 -0.01464 -0.01241 + 48 6 H 1S -0.00007 0.12218 -0.15512 0.17642 -0.30209 + 49 2S -0.00007 0.00900 -0.02398 0.05503 -0.10413 + 50 3PX 0.00001 -0.00827 0.00887 0.00247 0.01292 + 51 3PY 0.00001 -0.00740 0.00419 -0.00268 0.00966 + 52 3PZ 0.00000 0.01479 -0.01619 0.01464 -0.01241 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.52369 -0.45423 -0.35386 0.15719 0.19638 + 1 1 C 1S 0.00501 -0.01417 0.00000 -0.09241 -0.09613 + 2 2S -0.01158 0.02942 0.00000 0.08624 0.08145 + 3 3S -0.05724 0.07677 0.00000 1.50359 1.56043 + 4 4PX -0.23087 -0.09718 0.00000 -0.00198 -0.00269 + 5 4PY 0.25962 -0.25093 0.00000 -0.02048 -0.12117 + 6 4PZ 0.00000 0.00000 -0.11009 0.00000 0.00000 + 7 5PX -0.11521 -0.04060 0.00000 -0.06645 0.00024 + 8 5PY 0.14570 -0.13962 0.00000 0.10583 -0.39179 + 9 5PZ 0.00000 0.00000 -0.06091 0.00000 0.00000 + 10 6D 0 0.00031 -0.01719 0.00000 0.00366 0.00002 + 11 6D+1 0.00000 0.00000 -0.00914 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.02822 0.00000 0.00000 + 13 6D+2 0.02822 -0.01213 0.00000 0.00512 0.00999 + 14 6D-2 -0.01099 -0.01276 0.00000 -0.00943 0.00863 + 15 2 S 1S -0.00661 -0.02394 0.00000 0.00963 -0.02233 + 16 2S 0.02566 0.09829 0.00000 -0.05874 0.15497 + 17 3S -0.04385 -0.14973 0.00000 0.03243 -0.04655 + 18 4S -0.06814 -0.33941 0.00000 0.52842 -1.29659 + 19 5PX -0.10573 -0.13416 0.00000 -0.08643 0.07809 + 20 5PY 0.11648 -0.15068 0.00000 0.06024 0.05625 + 21 5PZ 0.00000 0.00000 -0.24248 0.00000 0.00000 + 22 6PX 0.23257 0.29978 0.00000 0.17773 -0.16850 + 23 6PY -0.26197 0.34128 0.00000 -0.12591 -0.11611 + 24 6PZ 0.00000 0.00000 0.56025 0.00000 0.00000 + 25 7PX 0.13531 0.23977 0.00000 0.70963 -0.71331 + 26 7PY -0.13910 0.25402 0.00000 -0.39336 -0.57455 + 27 7PZ 0.00000 0.00000 0.56677 0.00000 0.00000 + 28 8D 0 -0.00203 -0.04301 0.00000 -0.01062 -0.03689 + 29 8D+1 0.00000 0.00000 0.01285 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00367 0.00000 0.00000 + 31 8D+2 0.07540 -0.01248 0.00000 -0.06288 -0.02892 + 32 8D-2 -0.02588 -0.00016 0.00000 0.00717 -0.02000 + 33 3 H 1S 0.27394 0.18263 0.00000 -0.11868 0.07366 + 34 2S 0.13874 0.07902 0.00000 -1.06079 1.25549 + 35 3PX -0.01885 -0.01150 0.00000 0.00317 -0.00991 + 36 3PY -0.00198 0.01072 0.00000 -0.01114 -0.00536 + 37 3PZ 0.00000 0.00000 0.02014 0.00000 0.00000 + 38 4 H 1S 0.27151 0.05017 0.00000 0.00733 -0.01311 + 39 2S 0.12358 0.02258 0.00000 -0.57408 -0.57885 + 40 3PX 0.01654 -0.00017 0.00000 -0.00807 -0.00957 + 41 3PY -0.00070 -0.00815 0.00000 0.00464 -0.00664 + 42 3PZ 0.00000 0.00000 -0.00355 0.00000 0.00000 + 43 5 H 1S -0.01751 -0.11330 -0.11529 -0.02109 -0.00147 + 44 2S -0.00893 -0.07275 -0.07499 -0.62722 -0.45218 + 45 3PX -0.00684 0.00096 0.00270 0.00379 0.00609 + 46 3PY 0.00739 -0.00272 0.00180 -0.00061 -0.00155 + 47 3PZ 0.00064 0.00880 0.00176 0.00895 0.00443 + 48 6 H 1S -0.01751 -0.11330 0.11529 -0.02109 -0.00147 + 49 2S -0.00893 -0.07275 0.07499 -0.62722 -0.45218 + 50 3PX -0.00684 0.00096 -0.00270 0.00379 0.00609 + 51 3PY 0.00739 -0.00272 -0.00180 -0.00061 -0.00155 + 52 3PZ -0.00064 -0.00880 0.00176 -0.00895 -0.00443 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.24414 0.25035 0.25064 0.50753 0.57139 + 1 1 C 1S 0.01247 -0.00951 0.00000 0.00887 -0.00100 + 2 2S 0.02800 -0.01130 0.00000 -0.04430 -0.06322 + 3 3S -0.59923 0.32936 0.00000 0.10794 -0.05333 + 4 4PX 0.13642 0.25895 0.00000 -0.10117 -0.23584 + 5 4PY -0.30079 0.15940 0.00000 0.04114 0.25057 + 6 4PZ 0.00000 0.00000 -0.29742 0.00000 0.00000 + 7 5PX 0.62101 1.28662 0.00000 0.37072 0.74919 + 8 5PY -1.06348 0.57597 0.00000 0.49764 -0.70689 + 9 5PZ 0.00000 0.00000 -1.44073 0.00000 0.00000 + 10 6D 0 0.00366 0.01296 0.00000 -0.06955 -0.02403 + 11 6D+1 0.00000 0.00000 -0.01333 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00797 0.00000 0.00000 + 13 6D+2 -0.00129 -0.00713 0.00000 -0.00796 0.11623 + 14 6D-2 -0.01078 0.00901 0.00000 -0.07755 -0.06627 + 15 2 S 1S -0.01323 0.00499 0.00000 0.01395 -0.00533 + 16 2S 0.07026 -0.02612 0.00000 -0.02447 -0.00503 + 17 3S -0.06308 0.02472 0.00000 0.14799 -0.08351 + 18 4S -0.57776 0.24403 0.00000 -0.06024 -0.12412 + 19 5PX -0.04770 0.02035 0.00000 0.02356 -0.03426 + 20 5PY 0.09141 -0.03691 0.00000 -0.05362 0.08857 + 21 5PZ 0.00000 0.00000 0.00301 0.00000 0.00000 + 22 6PX 0.11048 -0.02622 0.00000 -0.14685 0.17602 + 23 6PY -0.18288 0.07017 0.00000 0.19951 -0.37750 + 24 6PZ 0.00000 0.00000 -0.02280 0.00000 0.00000 + 25 7PX 0.22481 -0.32999 0.00000 0.13820 -0.42600 + 26 7PY -0.95133 0.44672 0.00000 0.08400 0.15834 + 27 7PZ 0.00000 0.00000 0.18340 0.00000 0.00000 + 28 8D 0 -0.01111 -0.02364 0.00000 0.19698 0.01714 + 29 8D+1 0.00000 0.00000 0.03192 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.04236 0.00000 0.00000 + 31 8D+2 -0.08513 0.06089 0.00000 -0.23825 0.24523 + 32 8D-2 0.02592 0.03615 0.00000 0.19533 0.23840 + 33 3 H 1S -0.13123 0.09038 0.00000 -0.71828 0.21002 + 34 2S -0.32407 0.18028 0.00000 0.88153 -0.31543 + 35 3PX -0.00394 0.00485 0.00000 -0.03187 -0.00189 + 36 3PY 0.00020 0.01315 0.00000 0.04812 0.08982 + 37 3PZ 0.00000 0.00000 0.00930 0.00000 0.00000 + 38 4 H 1S 0.07470 0.04206 0.00000 0.30152 0.64333 + 39 2S 1.56483 1.56083 0.00000 -0.16363 -0.24579 + 40 3PX 0.01696 0.01908 0.00000 -0.01403 -0.01893 + 41 3PY -0.00722 -0.00737 0.00000 0.04396 -0.00242 + 42 3PZ 0.00000 0.00000 0.00219 0.00000 0.00000 + 43 5 H 1S -0.01278 -0.03355 0.05013 -0.28001 -0.08080 + 44 2S 0.23226 -1.28169 1.83196 -0.07092 0.13962 + 45 3PX -0.00157 0.00520 -0.01062 0.00411 0.00767 + 46 3PY -0.00844 0.01062 -0.01033 -0.00658 -0.00515 + 47 3PZ -0.00201 0.01369 -0.01832 -0.02155 -0.00769 + 48 6 H 1S -0.01278 -0.03355 -0.05013 -0.28001 -0.08080 + 49 2S 0.23226 -1.28169 -1.83196 -0.07092 0.13962 + 50 3PX -0.00157 0.00520 0.01062 0.00411 0.00767 + 51 3PY -0.00844 0.01062 0.01033 -0.00658 -0.00515 + 52 3PZ 0.00201 -0.01369 -0.01832 0.02155 0.00769 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.58444 0.61704 0.68996 0.71777 0.78823 + 1 1 C 1S 0.00000 -0.01297 0.00172 0.00000 0.00000 + 2 2S 0.00000 0.12944 0.17349 0.00000 0.00000 + 3 3S 0.00000 0.06288 -0.64504 0.00000 0.00000 + 4 4PX 0.00000 -0.16050 0.04744 0.00000 0.00000 + 5 4PY 0.00000 -0.47439 -0.29872 0.00000 0.00000 + 6 4PZ -0.24784 0.00000 0.00000 0.08486 0.22152 + 7 5PX 0.00000 0.59258 0.00886 0.00000 0.00000 + 8 5PY 0.00000 0.89127 0.63963 0.00000 0.00000 + 9 5PZ 0.99024 0.00000 0.00000 -0.16763 -0.37821 + 10 6D 0 0.00000 -0.09055 0.01894 0.00000 0.00000 + 11 6D+1 -0.11877 0.00000 0.00000 -0.03728 0.01406 + 12 6D-1 -0.11635 0.00000 0.00000 0.06434 -0.09652 + 13 6D+2 0.00000 -0.03581 0.10491 0.00000 0.00000 + 14 6D-2 0.00000 -0.01347 0.04405 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00393 0.03252 0.00000 0.00000 + 16 2S 0.00000 0.04491 0.01353 0.00000 0.00000 + 17 3S 0.00000 0.13135 0.47409 0.00000 0.00000 + 18 4S 0.00000 0.17853 0.06728 0.00000 0.00000 + 19 5PX 0.00000 0.00455 0.16982 0.00000 0.00000 + 20 5PY 0.00000 -0.03611 0.21664 0.00000 0.00000 + 21 5PZ 0.04265 0.00000 0.00000 0.29772 0.03680 + 22 6PX 0.00000 0.05107 -0.66727 0.00000 0.00000 + 23 6PY 0.00000 0.22675 -0.83422 0.00000 0.00000 + 24 6PZ -0.12199 0.00000 0.00000 -1.20070 -0.12585 + 25 7PX 0.00000 -0.42772 0.65076 0.00000 0.00000 + 26 7PY 0.00000 -0.13229 1.19847 0.00000 0.00000 + 27 7PZ -0.22998 0.00000 0.00000 1.21052 0.07688 + 28 8D 0 0.00000 -0.43568 -0.12186 0.00000 0.00000 + 29 8D+1 -0.06939 0.00000 0.00000 -0.05659 0.86123 + 30 8D-1 0.32916 0.00000 0.00000 -0.20398 0.15918 + 31 8D+2 0.00000 -0.07361 -0.09646 0.00000 0.00000 + 32 8D-2 0.00000 0.09184 -0.14199 0.00000 0.00000 + 33 3 H 1S 0.00000 0.43377 0.00398 0.00000 0.00000 + 34 2S 0.00000 -0.25577 -0.02524 0.00000 0.00000 + 35 3PX 0.00000 0.01217 0.03560 0.00000 0.00000 + 36 3PY 0.00000 0.02484 -0.07201 0.00000 0.00000 + 37 3PZ -0.02235 0.00000 0.00000 -0.02589 0.19381 + 38 4 H 1S 0.00000 0.10046 0.12150 0.00000 0.00000 + 39 2S 0.00000 -0.03384 -0.01496 0.00000 0.00000 + 40 3PX 0.00000 0.00562 -0.03301 0.00000 0.00000 + 41 3PY 0.00000 -0.02347 -0.01489 0.00000 0.00000 + 42 3PZ 0.03628 0.00000 0.00000 0.02593 0.00369 + 43 5 H 1S -0.61964 -0.34798 -0.00072 -0.03563 -0.08656 + 44 2S 0.19534 0.04321 -0.10719 -0.06898 0.26081 + 45 3PX -0.02683 0.01037 0.02827 -0.01146 -0.02283 + 46 3PY -0.02158 0.01496 -0.03974 -0.03567 -0.05462 + 47 3PZ -0.01222 -0.00778 0.01232 0.00206 -0.03883 + 48 6 H 1S 0.61964 -0.34798 -0.00072 0.03563 0.08656 + 49 2S -0.19534 0.04321 -0.10719 0.06898 -0.26081 + 50 3PX 0.02683 0.01037 0.02827 0.01146 0.02283 + 51 3PY 0.02158 0.01496 -0.03974 0.03567 0.05462 + 52 3PZ -0.01222 0.00778 -0.01232 0.00206 -0.03883 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.79279 0.83342 0.85250 0.87135 0.88506 + 1 1 C 1S -0.03758 -0.02006 -0.01368 0.00000 -0.02256 + 2 2S 0.34284 0.06681 0.07418 0.00000 0.11360 + 3 3S -0.70750 -0.08395 -0.15245 0.00000 -0.26847 + 4 4PX -0.02677 0.46247 0.35139 0.00000 -0.62610 + 5 4PY -0.29841 -0.09581 0.01414 0.00000 0.01068 + 6 4PZ 0.00000 0.00000 0.00000 -0.82660 0.00000 + 7 5PX -0.03075 -1.29363 -0.21955 0.00000 1.46278 + 8 5PY 1.25252 0.24066 0.17680 0.00000 0.15973 + 9 5PZ 0.00000 0.00000 0.00000 2.02668 0.00000 + 10 6D 0 0.08825 -0.03608 -0.22593 0.00000 0.13588 + 11 6D+1 0.00000 0.00000 0.00000 0.18820 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.27280 0.00000 + 13 6D+2 0.01992 0.05939 0.13754 0.00000 -0.09324 + 14 6D-2 -0.04240 -0.20883 0.05779 0.00000 0.18264 + 15 2 S 1S -0.03748 -0.05352 -0.03454 0.00000 -0.05528 + 16 2S -0.11715 -0.15432 -0.09913 0.00000 -0.16810 + 17 3S -0.69801 -0.97370 -0.63119 0.00000 -1.02223 + 18 4S 1.28463 1.64875 0.98245 0.00000 1.73627 + 19 5PX -0.16795 0.13762 -0.02021 0.00000 0.12841 + 20 5PY 0.17900 -0.00419 -0.01776 0.00000 -0.01447 + 21 5PZ 0.00000 0.00000 0.00000 0.01396 0.00000 + 22 6PX 0.66741 -0.53645 0.08797 0.00000 -0.53736 + 23 6PY -0.69301 0.02902 0.06031 0.00000 0.06670 + 24 6PZ 0.00000 0.00000 0.00000 -0.05761 0.00000 + 25 7PX -0.85273 0.98471 0.00892 0.00000 0.83648 + 26 7PY 1.42657 0.02953 0.10048 0.00000 -0.05828 + 27 7PZ 0.00000 0.00000 0.00000 -0.19219 0.00000 + 28 8D 0 0.17220 0.03764 0.16471 0.00000 0.19344 + 29 8D+1 0.00000 0.00000 0.00000 0.26971 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 -0.22377 0.00000 + 31 8D+2 -0.20688 0.17474 0.04077 0.00000 0.09147 + 32 8D-2 0.12470 0.42934 -0.56404 0.00000 -0.20524 + 33 3 H 1S -0.17849 0.25588 0.04094 0.00000 0.18513 + 34 2S 0.67686 -0.94438 -0.34392 0.00000 -1.10622 + 35 3PX -0.07997 0.15617 0.00233 0.00000 0.12971 + 36 3PY -0.00134 0.03043 -0.12567 0.00000 0.00766 + 37 3PZ 0.00000 0.00000 0.00000 0.07150 0.00000 + 38 4 H 1S -0.38512 -0.09342 0.35609 0.00000 -0.24377 + 39 2S -0.10288 -0.91302 -0.68345 0.00000 1.43799 + 40 3PX 0.06007 -0.09996 -0.12175 0.00000 0.23244 + 41 3PY -0.06460 0.10809 -0.01786 0.00000 -0.06270 + 42 3PZ 0.00000 0.00000 0.00000 -0.01472 0.00000 + 43 5 H 1S -0.20598 -0.12744 -0.33212 0.11232 -0.12564 + 44 2S -0.15839 0.47048 0.37298 -1.48900 -0.52844 + 45 3PX -0.03764 -0.06041 0.06582 0.09779 0.00870 + 46 3PY -0.03318 -0.07442 -0.01678 0.11056 0.01527 + 47 3PZ -0.01913 -0.04554 -0.14536 0.17498 0.04831 + 48 6 H 1S -0.20598 -0.12744 -0.33212 -0.11232 -0.12564 + 49 2S -0.15839 0.47048 0.37298 1.48900 -0.52844 + 50 3PX -0.03764 -0.06041 0.06582 -0.09779 0.00870 + 51 3PY -0.03318 -0.07442 -0.01678 -0.11056 0.01527 + 52 3PZ 0.01913 0.04554 0.14536 0.17498 -0.04831 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.89647 0.91455 1.17668 1.25269 1.30740 + 1 1 C 1S 0.00000 0.04997 -0.01646 -0.03057 0.00000 + 2 2S 0.00000 -0.68230 -1.21867 0.26874 0.00000 + 3 3S 0.00000 1.35322 2.20377 0.03707 0.00000 + 4 4PX 0.00000 -0.04473 -0.00577 -0.05947 0.00000 + 5 4PY 0.00000 -0.60832 0.33582 -0.37027 0.00000 + 6 4PZ -0.17627 0.00000 0.00000 0.00000 -0.06777 + 7 5PX 0.00000 0.19283 -0.15745 0.19510 0.00000 + 8 5PY 0.00000 1.30584 0.38582 0.16840 0.00000 + 9 5PZ -0.23966 0.00000 0.00000 0.00000 0.71136 + 10 6D 0 0.00000 0.11886 0.02263 0.09620 0.00000 + 11 6D+1 0.26201 0.00000 0.00000 0.00000 0.26914 + 12 6D-1 -0.13719 0.00000 0.00000 0.00000 -0.40278 + 13 6D+2 0.00000 0.15035 0.07750 0.01201 0.00000 + 14 6D-2 0.00000 0.03552 -0.03624 -0.22981 0.00000 + 15 2 S 1S 0.00000 -0.02776 -0.04576 0.00940 0.00000 + 16 2S 0.00000 -0.11231 -0.19346 0.02044 0.00000 + 17 3S 0.00000 -0.55661 -0.94571 0.16245 0.00000 + 18 4S 0.00000 1.25243 1.33975 -0.18278 0.00000 + 19 5PX 0.00000 -0.02408 0.00131 -0.00750 0.00000 + 20 5PY 0.00000 -0.02274 0.05814 -0.02829 0.00000 + 21 5PZ 0.06898 0.00000 0.00000 0.00000 -0.01960 + 22 6PX 0.00000 0.10455 -0.05954 -0.00504 0.00000 + 23 6PY 0.00000 0.09864 -0.32587 0.17592 0.00000 + 24 6PZ -0.29572 0.00000 0.00000 0.00000 0.12212 + 25 7PX 0.00000 -0.16623 0.48248 0.11301 0.00000 + 26 7PY 0.00000 0.44677 0.45062 -0.31164 0.00000 + 27 7PZ 0.40063 0.00000 0.00000 0.00000 -0.37381 + 28 8D 0 0.00000 0.21464 -0.66795 -0.08192 0.00000 + 29 8D+1 -0.09678 0.00000 0.00000 0.00000 0.00727 + 30 8D-1 0.71017 0.00000 0.00000 0.00000 -0.57020 + 31 8D+2 0.00000 -0.02210 -0.01691 0.82513 0.00000 + 32 8D-2 0.00000 0.00698 -0.16744 -0.24453 0.00000 + 33 3 H 1S 0.00000 0.00338 -0.55677 -0.69731 0.00000 + 34 2S 0.00000 0.07441 -0.16211 0.31202 0.00000 + 35 3PX 0.00000 0.01469 -0.01235 -0.15592 0.00000 + 36 3PY 0.00000 -0.02002 0.07024 -0.11844 0.00000 + 37 3PZ -0.05457 0.00000 0.00000 0.00000 -0.09039 + 38 4 H 1S 0.00000 0.40724 -0.28413 -0.07827 0.00000 + 39 2S 0.00000 -0.66513 -0.57125 0.18119 0.00000 + 40 3PX 0.00000 -0.17691 -0.06002 0.08926 0.00000 + 41 3PY 0.00000 -0.01291 0.03162 0.14887 0.00000 + 42 3PZ -0.17454 0.00000 0.00000 0.00000 -0.15681 + 43 5 H 1S 0.35696 0.37603 -0.19127 -0.06622 -0.18792 + 44 2S -0.27414 -0.91102 -0.52960 -0.04476 -0.21084 + 45 3PX 0.12284 0.10636 0.00086 -0.05960 0.14795 + 46 3PY -0.03473 0.03141 0.01368 -0.12470 -0.32782 + 47 3PZ 0.03451 0.17396 0.06426 0.05516 0.06381 + 48 6 H 1S -0.35696 0.37603 -0.19127 -0.06622 0.18792 + 49 2S 0.27414 -0.91102 -0.52960 -0.04476 0.21084 + 50 3PX -0.12284 0.10636 0.00086 -0.05960 -0.14795 + 51 3PY 0.03473 0.03141 0.01368 -0.12470 0.32782 + 52 3PZ 0.03451 -0.17396 -0.06426 -0.05516 0.06381 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.33786 1.42533 1.66133 1.71197 1.72052 + 1 1 C 1S -0.02122 -0.14231 0.00000 0.00000 -0.00542 + 2 2S 0.11449 -1.54666 0.00000 0.00000 0.15009 + 3 3S 0.10940 4.99036 0.00000 0.00000 0.04426 + 4 4PX 0.06724 0.02056 0.00000 0.00000 0.12250 + 5 4PY -0.18289 -0.02909 0.00000 0.00000 -0.14251 + 6 4PZ 0.00000 0.00000 -0.00640 -0.00683 0.00000 + 7 5PX -0.68702 -0.00411 0.00000 0.00000 0.18315 + 8 5PY 0.05371 -0.82396 0.00000 0.00000 -0.09270 + 9 5PZ 0.00000 0.00000 0.04901 0.04371 0.00000 + 10 6D 0 -0.16634 0.06445 0.00000 0.00000 0.14998 + 11 6D+1 0.00000 0.00000 0.01829 -0.05408 0.00000 + 12 6D-1 0.00000 0.00000 0.00628 -0.07646 0.00000 + 13 6D+2 0.13229 0.05291 0.00000 0.00000 -0.01658 + 14 6D-2 0.41673 0.04059 0.00000 0.00000 0.11897 + 15 2 S 1S -0.00303 0.05760 0.00000 0.00000 0.00928 + 16 2S -0.02909 0.35472 0.00000 0.00000 0.05505 + 17 3S -0.08822 1.35123 0.00000 0.00000 0.21616 + 18 4S 0.21535 -3.27224 0.00000 0.00000 -0.43316 + 19 5PX 0.01699 0.00180 0.00000 0.00000 -0.00423 + 20 5PY 0.00013 0.01234 0.00000 0.00000 0.01112 + 21 5PZ 0.00000 0.00000 0.00101 0.01863 0.00000 + 22 6PX -0.16869 0.03807 0.00000 0.00000 0.03370 + 23 6PY 0.04791 -0.01678 0.00000 0.00000 0.02627 + 24 6PZ 0.00000 0.00000 -0.00091 -0.02344 0.00000 + 25 7PX 0.74364 -0.43868 0.00000 0.00000 -0.21806 + 26 7PY -0.24821 -1.51205 0.00000 0.00000 -0.40052 + 27 7PZ 0.00000 0.00000 -0.02274 -0.26074 0.00000 + 28 8D 0 -0.09027 0.55264 0.00000 0.00000 0.08267 + 29 8D+1 0.00000 0.00000 -0.02496 -0.51738 0.00000 + 30 8D-1 0.00000 0.00000 -0.00538 0.01108 0.00000 + 31 8D+2 0.49015 0.25277 0.00000 0.00000 -0.05275 + 32 8D-2 0.32722 0.05834 0.00000 0.00000 -0.50401 + 33 3 H 1S -0.54998 0.49034 0.00000 0.00000 0.05661 + 34 2S -0.02052 0.18390 0.00000 0.00000 0.10324 + 35 3PX -0.05609 -0.01688 0.00000 0.00000 0.07956 + 36 3PY 0.19379 0.03108 0.00000 0.00000 0.98476 + 37 3PZ 0.00000 0.00000 0.05573 1.04983 0.00000 + 38 4 H 1S -0.28402 -0.65249 0.00000 0.00000 0.25859 + 39 2S -0.15406 -0.42328 0.00000 0.00000 -0.05122 + 40 3PX -0.08884 -0.01357 0.00000 0.00000 -0.02388 + 41 3PY -0.36661 -0.00952 0.00000 0.00000 0.20905 + 42 3PZ 0.00000 0.00000 0.58946 -0.04336 0.00000 + 43 5 H 1S 0.03294 -0.70162 -0.02418 0.05144 -0.11864 + 44 2S 0.10764 -0.35340 -0.01170 -0.02747 0.07612 + 45 3PX 0.04900 0.00505 0.52218 0.00763 -0.13707 + 46 3PY 0.14618 -0.01138 0.03853 -0.06572 -0.00676 + 47 3PZ -0.11686 0.01466 -0.30931 0.05059 0.03741 + 48 6 H 1S 0.03294 -0.70162 0.02418 -0.05144 -0.11864 + 49 2S 0.10764 -0.35340 0.01170 0.02747 0.07612 + 50 3PX 0.04900 0.00505 -0.52218 -0.00763 -0.13707 + 51 3PY 0.14618 -0.01138 -0.03853 0.06572 -0.00676 + 52 3PZ 0.11686 -0.01466 -0.30931 0.05059 -0.03741 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.87116 1.87774 1.90798 1.98686 2.00726 + 1 1 C 1S 0.00000 -0.01094 0.05025 -0.00382 0.00000 + 2 2S 0.00000 -0.05693 0.24047 -0.04392 0.00000 + 3 3S 0.00000 0.30940 -1.39044 0.10463 0.00000 + 4 4PX 0.00000 -0.08353 -0.05155 -0.19186 0.00000 + 5 4PY 0.00000 -0.02252 0.11928 0.00479 0.00000 + 6 4PZ -0.09501 0.00000 0.00000 0.00000 -0.15841 + 7 5PX 0.00000 1.14336 0.43042 -0.00748 0.00000 + 8 5PY 0.00000 -0.43005 1.61861 -0.07975 0.00000 + 9 5PZ 1.30933 0.00000 0.00000 0.00000 -0.18192 + 10 6D 0 0.00000 0.14193 0.57474 0.42246 0.00000 + 11 6D+1 0.45577 0.00000 0.00000 0.00000 0.46503 + 12 6D-1 0.12690 0.00000 0.00000 0.00000 0.82086 + 13 6D+2 0.00000 -0.43961 0.58932 -0.47001 0.00000 + 14 6D-2 0.00000 -0.09487 0.10472 0.69575 0.00000 + 15 2 S 1S 0.00000 -0.00286 -0.00032 -0.00901 0.00000 + 16 2S 0.00000 0.05176 -0.18278 0.00955 0.00000 + 17 3S 0.00000 0.03458 -0.27464 -0.12094 0.00000 + 18 4S 0.00000 -0.48147 1.87495 -0.11074 0.00000 + 19 5PX 0.00000 0.02824 -0.01518 0.00012 0.00000 + 20 5PY 0.00000 0.03486 -0.13166 0.01784 0.00000 + 21 5PZ 0.00541 0.00000 0.00000 0.00000 -0.03251 + 22 6PX 0.00000 -0.10465 0.06887 -0.04250 0.00000 + 23 6PY 0.00000 -0.15192 0.54982 -0.09051 0.00000 + 24 6PZ 0.00109 0.00000 0.00000 0.00000 0.11107 + 25 7PX 0.00000 -0.20665 -0.01574 -0.03257 0.00000 + 26 7PY 0.00000 -0.20329 0.86462 0.06344 0.00000 + 27 7PZ -0.30015 0.00000 0.00000 0.00000 0.01878 + 28 8D 0 0.00000 0.13234 -0.36215 0.00610 0.00000 + 29 8D+1 -0.06811 0.00000 0.00000 0.00000 -0.06803 + 30 8D-1 -0.21585 0.00000 0.00000 0.00000 0.27868 + 31 8D+2 0.00000 0.13639 -0.45951 0.02551 0.00000 + 32 8D-2 0.00000 -0.14569 -0.01615 0.30430 0.00000 + 33 3 H 1S 0.00000 0.09339 -0.07822 0.02482 0.00000 + 34 2S 0.00000 -0.04914 -0.07009 0.11623 0.00000 + 35 3PX 0.00000 -0.10171 0.09590 -0.24916 0.00000 + 36 3PY 0.00000 -0.17813 -0.09877 -0.16420 0.00000 + 37 3PZ 0.10853 0.00000 0.00000 0.00000 0.01783 + 38 4 H 1S 0.00000 0.58522 0.16663 0.49644 0.00000 + 39 2S 0.00000 0.31915 0.05644 -0.32739 0.00000 + 40 3PX 0.00000 -0.40319 -0.11752 -0.17563 0.00000 + 41 3PY 0.00000 -0.34119 -0.44239 0.50590 0.00000 + 42 3PZ -0.51265 0.00000 0.00000 0.00000 0.32421 + 43 5 H 1S -0.60037 -0.19848 -0.24210 -0.22649 -0.37271 + 44 2S -0.26972 -0.12109 -0.10532 0.13309 0.32992 + 45 3PX -0.01736 -0.47730 -0.14728 0.20844 -0.14866 + 46 3PY 0.28518 0.28369 -0.34032 -0.23709 -0.52265 + 47 3PZ -0.44057 0.03226 -0.00871 -0.16877 0.03121 + 48 6 H 1S 0.60037 -0.19848 -0.24210 -0.22649 0.37271 + 49 2S 0.26972 -0.12109 -0.10532 0.13309 -0.32992 + 50 3PX 0.01736 -0.47730 -0.14728 0.20844 0.14866 + 51 3PY -0.28518 0.28369 -0.34032 -0.23709 0.52265 + 52 3PZ -0.44057 -0.03226 0.00871 0.16877 0.03121 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 2.21037 2.36570 2.41124 2.43056 2.73938 + 1 1 C 1S 0.01193 -0.01402 0.00000 0.00157 -0.03380 + 2 2S -0.06224 -0.00987 0.00000 -0.01604 1.39585 + 3 3S -0.32705 0.18459 0.00000 0.02799 1.20365 + 4 4PX -0.01846 -0.22533 0.00000 -0.01757 -0.11254 + 5 4PY -0.14218 -0.07086 0.00000 -0.00171 0.66975 + 6 4PZ 0.00000 0.00000 -0.10738 0.00000 0.00000 + 7 5PX 0.05401 -0.15339 0.00000 -0.42548 -0.07333 + 8 5PY -0.50031 -0.26591 0.00000 0.02399 0.59106 + 9 5PZ 0.00000 0.00000 -0.47083 0.00000 0.00000 + 10 6D 0 0.47883 0.15725 0.00000 0.79451 0.34374 + 11 6D+1 0.00000 0.00000 0.97849 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.68569 0.00000 0.00000 + 13 6D+2 0.77798 -0.19557 0.00000 -0.32271 0.63564 + 14 6D-2 0.10534 -0.15113 0.00000 -0.79232 0.01502 + 15 2 S 1S 0.00446 0.02118 0.00000 -0.00226 0.00007 + 16 2S -0.01911 -0.07858 0.00000 0.03711 -0.03777 + 17 3S 0.03804 0.21742 0.00000 0.01491 -0.05095 + 18 4S -0.08407 0.59182 0.00000 -0.30688 0.33237 + 19 5PX 0.00530 -0.16575 0.00000 0.07207 -0.00026 + 20 5PY -0.04284 0.03650 0.00000 -0.01515 -0.02907 + 21 5PZ 0.00000 0.00000 0.01937 0.00000 0.00000 + 22 6PX -0.02859 0.80211 0.00000 -0.31872 0.00036 + 23 6PY 0.15826 -0.15900 0.00000 0.08049 0.13140 + 24 6PZ 0.00000 0.00000 -0.06897 0.00000 0.00000 + 25 7PX 0.00116 0.46889 0.00000 -0.08635 -0.05113 + 26 7PY 0.03897 -0.24783 0.00000 -0.03913 0.21616 + 27 7PZ 0.00000 0.00000 0.05907 0.00000 0.00000 + 28 8D 0 -0.11424 -0.38788 0.00000 0.07092 -0.07010 + 29 8D+1 0.00000 0.00000 -0.07375 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.09667 0.00000 0.00000 + 31 8D+2 -0.22699 0.80874 0.00000 -0.21930 -0.14739 + 32 8D-2 0.08140 -0.19883 0.00000 -0.13968 0.01853 + 33 3 H 1S 0.06111 -0.77038 0.00000 0.21622 -0.00605 + 34 2S -0.04008 -0.65471 0.00000 0.21468 0.09347 + 35 3PX -0.06962 1.39769 0.00000 -0.38877 -0.04398 + 36 3PY -0.15340 -0.13602 0.00000 0.21295 -0.01680 + 37 3PZ 0.00000 0.00000 0.03564 0.00000 0.00000 + 38 4 H 1S -0.04018 -0.04314 0.00000 0.03201 -0.84753 + 39 2S 0.14719 -0.11988 0.00000 -0.24541 -0.41490 + 40 3PX 0.22510 -0.20874 0.00000 -0.08606 -0.95643 + 41 3PY 0.62752 0.01108 0.00000 -0.50457 0.28164 + 42 3PZ 0.00000 0.00000 0.89600 0.00000 0.00000 + 43 5 H 1S -0.05645 0.00752 -0.00344 -0.03204 -0.75541 + 44 2S 0.14947 0.12462 0.24215 0.11585 -0.36490 + 45 3PX -0.17618 0.14563 -0.50278 0.58774 0.40454 + 46 3PY 0.60223 0.07942 0.36724 0.25272 0.34632 + 47 3PZ -0.26913 -0.21326 0.07819 -0.42067 0.73462 + 48 6 H 1S -0.05645 0.00752 0.00344 -0.03204 -0.75541 + 49 2S 0.14947 0.12462 -0.24215 0.11585 -0.36490 + 50 3PX -0.17618 0.14563 0.50278 0.58774 0.40454 + 51 3PY 0.60223 0.07942 -0.36724 0.25272 0.34632 + 52 3PZ 0.26913 0.21326 0.07819 0.42067 -0.73462 + 51 52 + V V + Eigenvalues -- 2.76920 2.78685 + 1 1 C 1S 0.00000 -0.00156 + 2 2S 0.00000 0.07604 + 3 3S 0.00000 0.01021 + 4 4PX 0.00000 1.35472 + 5 4PY 0.00000 0.11044 + 6 4PZ 1.39406 0.00000 + 7 5PX 0.00000 1.08618 + 8 5PY 0.00000 0.07001 + 9 5PZ 1.08837 0.00000 + 10 6D 0 0.00000 1.02837 + 11 6D+1 1.08658 0.00000 + 12 6D-1 0.86106 0.00000 + 13 6D+2 0.00000 -0.66281 + 14 6D-2 0.00000 0.73149 + 15 2 S 1S 0.00000 0.00032 + 16 2S 0.00000 -0.02747 + 17 3S 0.00000 -0.03209 + 18 4S 0.00000 0.25175 + 19 5PX 0.00000 -0.01998 + 20 5PY 0.00000 0.00370 + 21 5PZ -0.00171 0.00000 + 22 6PX 0.00000 0.08105 + 23 6PY 0.00000 -0.01827 + 24 6PZ -0.00205 0.00000 + 25 7PX 0.00000 0.07257 + 26 7PY 0.00000 0.01420 + 27 7PZ -0.08867 0.00000 + 28 8D 0 0.00000 -0.09396 + 29 8D+1 -0.03201 0.00000 + 30 8D-1 0.00900 0.00000 + 31 8D+2 0.00000 0.14904 + 32 8D-2 0.00000 -0.00224 + 33 3 H 1S 0.00000 -0.16262 + 34 2S 0.00000 -0.15425 + 35 3PX 0.00000 0.18373 + 36 3PY 0.00000 -0.10728 + 37 3PZ 0.01562 0.00000 + 38 4 H 1S 0.00000 1.49357 + 39 2S 0.00000 0.73585 + 40 3PX 0.00000 1.25561 + 41 3PY 0.00000 -0.35454 + 42 3PZ 0.00154 0.00000 + 43 5 H 1S -1.31086 -0.79695 + 44 2S -0.63747 -0.37549 + 45 3PX 0.50937 0.31293 + 46 3PY 0.42812 0.27809 + 47 3PZ 0.96830 0.58421 + 48 6 H 1S 1.31086 -0.79695 + 49 2S 0.63747 -0.37549 + 50 3PX -0.50937 0.31293 + 51 3PY -0.42812 0.27809 + 52 3PZ 0.96830 -0.58421 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02972 + 2 2S -0.05209 0.14171 + 3 3S -0.05983 0.10261 0.08067 + 4 4PX -0.00028 0.00062 0.00270 0.18975 + 5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201 + 8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216 + 14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054 + 15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577 + 16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956 + 17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808 + 18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136 + 19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013 + 20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029 + 23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363 + 26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474 + 32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424 + 33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661 + 34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830 + 35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026 + 36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195 + 39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044 + 40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414 + 41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 44 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470 + 48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 49 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470 + 6 7 8 9 10 + 6 4PZ 0.19070 + 7 5PX 0.00000 0.04521 + 8 5PY 0.00000 -0.00228 0.04559 + 9 5PZ 0.08880 0.00000 0.00000 0.04145 + 10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082 + 11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000 + 12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000 + 13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035 + 14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022 + 15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064 + 16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230 + 17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364 + 18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074 + 19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050 + 20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341 + 21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000 + 22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125 + 23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768 + 24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000 + 25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163 + 26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490 + 27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000 + 28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078 + 29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000 + 30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000 + 31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101 + 32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040 + 33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164 + 34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037 + 35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025 + 36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021 + 37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000 + 38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621 + 39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184 + 40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032 + 41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037 + 42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000 + 43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527 + 44 2S 0.05226 0.01347 0.01252 0.02480 0.00241 + 45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005 + 46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004 + 47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040 + 48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527 + 49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241 + 50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005 + 51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004 + 52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00048 + 12 6D-1 0.00038 0.00083 + 13 6D+2 0.00000 0.00000 0.00127 + 14 6D-2 0.00000 0.00000 -0.00012 0.00029 + 15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395 + 16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123 + 17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774 + 18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453 + 19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264 + 20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206 + 21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679 + 23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484 + 24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617 + 26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452 + 27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019 + 29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000 + 30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050 + 32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011 + 33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662 + 34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204 + 35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164 + 36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004 + 37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216 + 39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130 + 40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008 + 41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006 + 42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087 + 44 2S 0.00275 0.00276 0.00061 0.00101 0.00029 + 45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005 + 46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010 + 47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005 + 48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087 + 49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029 + 50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005 + 51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010 + 52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005 + 16 17 18 19 20 + 16 2S 1.15590 + 17 3S -0.10169 0.23379 + 18 4S -0.17212 0.25795 0.32236 + 19 5PX -0.01082 0.01715 0.04526 1.03375 + 20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127 + 23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619 + 26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290 + 32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219 + 33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003 + 34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675 + 35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078 + 36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644 + 39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767 + 40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026 + 41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 44 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060 + 48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 49 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060 + 21 22 23 24 25 + 21 5PZ 1.05581 + 22 6PX 0.00000 0.19914 + 23 6PY 0.00000 0.02510 0.20099 + 24 6PZ -0.13383 0.00000 0.00000 0.33005 + 25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358 + 26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907 + 27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000 + 28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168 + 29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000 + 30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000 + 31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222 + 32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098 + 33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802 + 34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635 + 35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739 + 36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242 + 37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000 + 38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244 + 39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178 + 40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013 + 41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077 + 42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000 + 43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817 + 44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178 + 45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028 + 46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001 + 47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045 + 48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817 + 49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178 + 50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028 + 51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001 + 52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045 + 26 27 28 29 30 + 26 7PY 0.08669 + 27 7PZ 0.00000 0.32823 + 28 8D 0 -0.01113 0.00000 0.00227 + 29 8D+1 0.00000 0.00768 0.00000 0.00019 + 30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073 + 31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000 + 32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000 + 34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000 + 35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000 + 36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000 + 37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016 + 38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000 + 39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000 + 40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000 + 41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000 + 42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033 + 43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763 + 44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250 + 45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033 + 46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025 + 47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763 + 49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250 + 50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033 + 51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025 + 52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 31 32 33 34 35 + 31 8D+2 0.00836 + 32 8D-2 -0.00132 0.00107 + 33 3 H 1S 0.02671 -0.00413 0.18222 + 34 2S 0.01238 -0.00250 0.06960 0.03032 + 35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138 + 36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148 + 39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141 + 40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005 + 41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003 + 48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003 + 36 37 38 39 40 + 36 3PY 0.00013 + 37 3PZ 0.00000 0.00042 + 38 4 H 1S -0.00020 0.00000 0.18629 + 39 2S -0.00006 0.00000 0.05990 0.02228 + 40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116 + 41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031 + 42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240 + 44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029 + 45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047 + 46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036 + 48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240 + 49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029 + 50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047 + 51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036 + 41 42 43 44 45 + 41 3PY 0.00021 + 42 3PZ 0.00000 0.00018 + 43 5 H 1S 0.00148 0.00431 0.18781 + 44 2S 0.00101 0.00161 0.06303 0.02552 + 45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038 + 46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017 + 47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040 + 48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228 + 49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139 + 50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003 + 51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009 + 52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007 + 46 47 48 49 50 + 46 3PY 0.00024 + 47 3PZ 0.00032 0.00093 + 48 6 H 1S 0.00128 -0.00396 0.18781 + 49 2S 0.00096 -0.00055 0.06303 0.02552 + 50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038 + 51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017 + 52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040 + 51 52 + 51 3PY 0.00024 + 52 3PZ -0.00032 0.00093 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02972 + 2 2S -0.05209 0.14171 + 3 3S -0.05983 0.10261 0.08067 + 4 4PX -0.00028 0.00062 0.00270 0.18975 + 5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201 + 8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216 + 14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054 + 15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577 + 16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956 + 17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808 + 18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136 + 19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013 + 20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029 + 23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363 + 26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474 + 32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424 + 33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661 + 34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830 + 35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026 + 36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195 + 39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044 + 40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414 + 41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 44 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470 + 48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 49 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470 + 6 7 8 9 10 + 6 4PZ 0.19070 + 7 5PX 0.00000 0.04521 + 8 5PY 0.00000 -0.00228 0.04559 + 9 5PZ 0.08880 0.00000 0.00000 0.04145 + 10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082 + 11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000 + 12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000 + 13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035 + 14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022 + 15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064 + 16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230 + 17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364 + 18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074 + 19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050 + 20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341 + 21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000 + 22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125 + 23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768 + 24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000 + 25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163 + 26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490 + 27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000 + 28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078 + 29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000 + 30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000 + 31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101 + 32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040 + 33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164 + 34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037 + 35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025 + 36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021 + 37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000 + 38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621 + 39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184 + 40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032 + 41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037 + 42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000 + 43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527 + 44 2S 0.05226 0.01347 0.01252 0.02480 0.00241 + 45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005 + 46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004 + 47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040 + 48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527 + 49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241 + 50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005 + 51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004 + 52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00048 + 12 6D-1 0.00038 0.00083 + 13 6D+2 0.00000 0.00000 0.00127 + 14 6D-2 0.00000 0.00000 -0.00012 0.00029 + 15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395 + 16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123 + 17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774 + 18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453 + 19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264 + 20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206 + 21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679 + 23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484 + 24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617 + 26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452 + 27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019 + 29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000 + 30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050 + 32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011 + 33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662 + 34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204 + 35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164 + 36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004 + 37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216 + 39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130 + 40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008 + 41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006 + 42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087 + 44 2S 0.00275 0.00276 0.00061 0.00101 0.00029 + 45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005 + 46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010 + 47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005 + 48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087 + 49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029 + 50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005 + 51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010 + 52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005 + 16 17 18 19 20 + 16 2S 1.15590 + 17 3S -0.10169 0.23379 + 18 4S -0.17212 0.25795 0.32236 + 19 5PX -0.01082 0.01715 0.04526 1.03375 + 20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127 + 23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619 + 26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290 + 32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219 + 33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003 + 34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675 + 35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078 + 36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644 + 39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767 + 40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026 + 41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 44 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060 + 48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 49 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060 + 21 22 23 24 25 + 21 5PZ 1.05581 + 22 6PX 0.00000 0.19914 + 23 6PY 0.00000 0.02510 0.20099 + 24 6PZ -0.13383 0.00000 0.00000 0.33005 + 25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358 + 26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907 + 27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000 + 28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168 + 29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000 + 30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000 + 31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222 + 32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098 + 33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802 + 34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635 + 35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739 + 36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242 + 37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000 + 38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244 + 39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178 + 40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013 + 41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077 + 42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000 + 43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817 + 44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178 + 45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028 + 46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001 + 47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045 + 48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817 + 49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178 + 50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028 + 51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001 + 52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045 + 26 27 28 29 30 + 26 7PY 0.08669 + 27 7PZ 0.00000 0.32823 + 28 8D 0 -0.01113 0.00000 0.00227 + 29 8D+1 0.00000 0.00768 0.00000 0.00019 + 30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073 + 31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000 + 32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000 + 34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000 + 35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000 + 36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000 + 37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016 + 38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000 + 39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000 + 40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000 + 41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000 + 42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033 + 43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763 + 44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250 + 45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033 + 46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025 + 47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763 + 49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250 + 50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033 + 51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025 + 52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 31 32 33 34 35 + 31 8D+2 0.00836 + 32 8D-2 -0.00132 0.00107 + 33 3 H 1S 0.02671 -0.00413 0.18222 + 34 2S 0.01238 -0.00250 0.06960 0.03032 + 35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138 + 36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148 + 39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141 + 40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005 + 41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003 + 48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003 + 36 37 38 39 40 + 36 3PY 0.00013 + 37 3PZ 0.00000 0.00042 + 38 4 H 1S -0.00020 0.00000 0.18629 + 39 2S -0.00006 0.00000 0.05990 0.02228 + 40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116 + 41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031 + 42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240 + 44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029 + 45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047 + 46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036 + 48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240 + 49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029 + 50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047 + 51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036 + 41 42 43 44 45 + 41 3PY 0.00021 + 42 3PZ 0.00000 0.00018 + 43 5 H 1S 0.00148 0.00431 0.18781 + 44 2S 0.00101 0.00161 0.06303 0.02552 + 45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038 + 46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017 + 47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040 + 48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228 + 49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139 + 50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003 + 51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009 + 52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007 + 46 47 48 49 50 + 46 3PY 0.00024 + 47 3PZ 0.00032 0.00093 + 48 6 H 1S 0.00128 -0.00396 0.18781 + 49 2S 0.00096 -0.00055 0.06303 0.02552 + 50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038 + 51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017 + 52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040 + 51 52 + 51 3PY 0.00024 + 52 3PZ -0.00032 0.00093 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05945 + 2 2S -0.02148 0.28341 + 3 3S -0.02149 0.16426 0.16135 + 4 4PX 0.00000 0.00000 0.00000 0.37950 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.31843 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09823 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08972 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00001 + 16 2S 0.00000 -0.00002 0.00090 0.00000 -0.00036 + 17 3S -0.00001 0.00008 -0.00578 0.00000 0.00890 + 18 4S 0.00035 -0.00425 -0.02350 0.00000 -0.00046 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00026 -0.00153 0.00000 -0.00168 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000 + 23 6PY -0.00045 0.01357 0.03102 0.00000 0.05982 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000 + 26 7PY -0.00199 0.02259 0.04563 0.00000 0.04395 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00007 0.00127 0.00107 0.00000 0.00260 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 -0.00027 0.00460 0.00404 0.00000 0.01048 + 32 8D-2 0.00000 0.00000 0.00000 0.00255 0.00000 + 33 3 H 1S 0.00000 -0.00011 -0.00187 -0.00023 -0.00034 + 34 2S 0.00006 -0.00097 -0.00338 -0.00175 -0.00268 + 35 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 + 36 3PY 0.00000 0.00000 0.00010 -0.00001 0.00007 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00366 0.04760 0.03931 0.12312 0.00911 + 39 2S -0.00046 0.00718 0.00221 0.02338 0.00236 + 40 3PX -0.00096 0.00725 0.00284 0.00662 0.00139 + 41 3PY -0.00007 0.00056 0.00031 0.00150 0.00101 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553 + 44 2S -0.00042 0.00674 0.00162 0.00523 0.00367 + 45 3PX -0.00020 0.00155 0.00060 0.00049 0.00047 + 46 3PY -0.00013 0.00097 0.00050 0.00047 0.00062 + 47 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178 + 48 6 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553 + 49 2S -0.00042 0.00674 0.00162 0.00523 0.00367 + 50 3PX -0.00020 0.00155 0.00060 0.00049 0.00047 + 51 3PY -0.00013 0.00097 0.00050 0.00047 0.00062 + 52 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178 + 6 7 8 9 10 + 6 4PZ 0.38140 + 7 5PX 0.00000 0.09042 + 8 5PY 0.00000 0.00000 0.09118 + 9 5PZ 0.09426 0.00000 0.00000 0.08290 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00163 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.00042 0.00000 -0.00006 + 17 3S 0.00000 0.00000 0.00826 0.00000 0.00066 + 18 4S 0.00000 0.00000 -0.01396 0.00000 0.00010 + 19 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00335 0.00000 -0.00011 + 21 5PZ 0.00001 0.00000 0.00000 0.00013 0.00000 + 22 6PX 0.00000 0.00012 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.05155 0.00000 0.00197 + 24 6PZ -0.00058 0.00000 0.00000 -0.00313 0.00000 + 25 7PX 0.00000 -0.00190 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.03484 0.00000 0.00031 + 27 7PZ -0.00696 0.00000 0.00000 -0.01525 0.00000 + 28 8D 0 0.00000 0.00000 0.00049 0.00000 0.00015 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00213 0.00000 0.00000 0.00195 0.00000 + 31 8D+2 0.00000 0.00000 0.00208 0.00000 0.00018 + 32 8D-2 0.00000 0.00252 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.00150 -0.00435 0.00000 0.00004 + 34 2S 0.00000 -0.00366 -0.00701 0.00000 0.00003 + 35 3PX 0.00000 -0.00002 -0.00009 0.00000 0.00001 + 36 3PY 0.00000 -0.00002 0.00036 0.00000 0.00001 + 37 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 38 4 H 1S 0.00000 0.08556 0.00701 0.00000 0.00251 + 39 2S 0.00000 0.02910 0.00339 0.00000 0.00014 + 40 3PX 0.00000 -0.00003 0.00034 0.00000 0.00005 + 41 3PY 0.00000 0.00034 0.00084 0.00000 0.00002 + 42 3PZ 0.00259 0.00000 0.00000 0.00159 0.00000 + 43 5 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218 + 44 2S 0.01796 0.00631 0.00484 0.02168 0.00019 + 45 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003 + 46 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002 + 47 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011 + 48 6 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218 + 49 2S 0.01796 0.00631 0.00484 0.02168 0.00019 + 50 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003 + 51 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002 + 52 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011 + 11 12 13 14 15 + 11 6D+1 0.00095 + 12 6D-1 0.00000 0.00167 + 13 6D+2 0.00000 0.00000 0.00254 + 14 6D-2 0.00000 0.00000 0.00000 0.00058 + 15 2 S 1S 0.00000 0.00000 0.00001 0.00000 2.16790 + 16 2S 0.00000 0.00000 -0.00022 0.00000 -0.16915 + 17 3S 0.00000 0.00000 0.00222 0.00000 -0.00254 + 18 4S 0.00000 0.00000 0.00119 0.00000 0.00387 + 19 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 + 20 5PY 0.00000 0.00000 -0.00030 0.00000 0.00000 + 21 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00145 0.00000 + 23 6PY 0.00000 0.00000 0.00526 0.00000 0.00000 + 24 6PZ 0.00000 0.00321 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00151 0.00000 + 26 7PY 0.00000 0.00000 0.00076 0.00000 0.00000 + 27 7PZ 0.00000 0.00493 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00013 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00087 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 -0.00013 0.00000 + 33 3 H 1S 0.00000 0.00000 -0.00003 0.00026 0.00006 + 34 2S 0.00000 0.00000 -0.00011 0.00032 -0.00007 + 35 3PX 0.00000 0.00000 0.00000 0.00001 0.00002 + 36 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00470 0.00115 0.00000 + 39 2S 0.00000 0.00000 0.00041 0.00011 -0.00001 + 40 3PX 0.00000 0.00000 0.00005 0.00005 0.00000 + 41 3PY 0.00000 0.00000 -0.00005 -0.00007 0.00000 + 42 3PZ -0.00025 0.00004 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 + 44 2S 0.00027 0.00022 0.00001 0.00004 0.00000 + 45 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 + 46 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 + 47 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 + 48 6 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 + 49 2S 0.00027 0.00022 0.00001 0.00004 0.00000 + 50 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 + 51 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 + 52 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 + 16 17 18 19 20 + 16 2S 2.31180 + 17 3S -0.03487 0.46758 + 18 4S -0.10224 0.43695 0.64472 + 19 5PX 0.00000 0.00000 0.00000 2.06749 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.06439 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.05256 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05166 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01103 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01037 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00179 0.01922 -0.00490 -0.00547 -0.00009 + 34 2S 0.00210 -0.00784 -0.03697 -0.00205 -0.00005 + 35 3PX -0.00075 0.00515 0.00257 -0.00074 -0.00002 + 36 3PY 0.00000 -0.00001 -0.00012 -0.00003 -0.00004 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 -0.00036 -0.00381 0.00000 0.00000 + 39 2S 0.00025 -0.00184 -0.00656 0.00008 0.00016 + 40 3PX 0.00000 -0.00001 -0.00006 0.00000 0.00000 + 41 3PY 0.00000 0.00001 -0.00012 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 + 44 2S -0.00007 0.00048 0.00666 0.00002 0.00020 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 48 6 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 + 49 2S -0.00007 0.00048 0.00666 0.00002 0.00020 + 50 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 52 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.11162 + 22 6PX 0.00000 0.39827 + 23 6PY 0.00000 0.00000 0.40197 + 24 6PZ -0.08874 0.00000 0.00000 0.66011 + 25 7PX 0.00000 0.16775 0.00000 0.00000 0.18716 + 26 7PY 0.00000 0.00000 0.16193 0.00000 0.00000 + 27 7PZ -0.02538 0.00000 0.00000 0.41005 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.11545 0.00184 0.00000 0.11412 + 34 2S 0.00000 0.03800 0.00098 0.00000 0.05321 + 35 3PX 0.00000 0.00943 0.00020 0.00000 0.00161 + 36 3PY 0.00000 0.00040 0.00111 0.00000 0.00020 + 37 3PZ -0.00011 0.00000 0.00000 0.00329 0.00000 + 38 4 H 1S 0.00000 -0.00025 -0.00066 0.00000 -0.00231 + 39 2S 0.00000 -0.00189 -0.00383 0.00000 -0.00435 + 40 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 41 3PY 0.00000 -0.00001 0.00018 0.00000 -0.00013 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 + 44 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 46 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 + 48 6 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 + 49 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 + 50 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 51 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 + 52 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 + 26 27 28 29 30 + 26 7PY 0.17338 + 27 7PZ 0.00000 0.65645 + 28 8D 0 0.00000 0.00000 0.00453 + 29 8D+1 0.00000 0.00000 0.00000 0.00037 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00028 0.00000 0.00436 0.00000 0.00000 + 34 2S 0.00021 0.00000 0.00048 0.00000 0.00000 + 35 3PX 0.00001 0.00000 0.00030 0.00000 0.00000 + 36 3PY 0.00127 0.00000 0.00002 0.00000 0.00000 + 37 3PZ 0.00000 0.00509 0.00000 0.00017 -0.00001 + 38 4 H 1S -0.00369 0.00000 0.00013 0.00000 0.00000 + 39 2S -0.00650 0.00000 0.00008 0.00000 0.00000 + 40 3PX -0.00013 0.00000 0.00001 0.00000 0.00000 + 41 3PY 0.00061 0.00000 0.00002 0.00000 0.00000 + 42 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 + 43 5 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 44 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 45 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 46 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 47 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 48 6 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 49 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 50 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 51 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 52 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 8D+2 0.01671 + 32 8D-2 0.00000 0.00214 + 33 3 H 1S 0.01657 0.00065 0.36443 + 34 2S 0.00236 0.00012 0.09534 0.06064 + 35 3PX 0.00092 0.00006 0.00000 0.00000 0.00276 + 36 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00015 0.00066 0.00001 0.00064 0.00000 + 39 2S -0.00053 0.00059 0.00066 0.00250 0.00003 + 40 3PX 0.00001 0.00002 0.00000 0.00002 0.00000 + 41 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 44 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 45 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 46 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 48 6 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 49 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 50 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 51 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 36 37 38 39 40 + 36 3PY 0.00026 + 37 3PZ 0.00000 0.00083 + 38 4 H 1S 0.00000 0.00000 0.37258 + 39 2S 0.00000 0.00000 0.08204 0.04456 + 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00231 + 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 44 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 45 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 46 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 48 6 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 49 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 50 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 51 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 41 42 43 44 45 + 41 3PY 0.00041 + 42 3PZ 0.00000 0.00036 + 43 5 H 1S 0.00001 0.00034 0.37562 + 44 2S 0.00002 0.00024 0.08633 0.05105 + 45 3PX 0.00000 0.00002 0.00000 0.00000 0.00075 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 48 6 H 1S 0.00001 0.00034 -0.00238 -0.00767 0.00000 + 49 2S 0.00002 0.00024 -0.00767 -0.00736 0.00000 + 50 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00001 0.00059 0.00016 0.00000 + 46 47 48 49 50 + 46 3PY 0.00048 + 47 3PZ 0.00000 0.00186 + 48 6 H 1S 0.00000 0.00059 0.37562 + 49 2S 0.00000 0.00016 0.08633 0.05105 + 50 3PX 0.00000 0.00000 0.00000 0.00000 0.00075 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 51 52 + 51 3PY 0.00048 + 52 3PZ 0.00000 0.00186 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99929 0.99929 0.00000 + 2 2S 0.65158 0.32579 0.32579 0.00000 + 3 3S 0.48677 0.24338 0.24338 0.00000 + 4 4PX 0.70119 0.35059 0.35059 0.00000 + 5 4PY 0.58648 0.29324 0.29324 0.00000 + 6 4PZ 0.70333 0.35166 0.35166 0.00000 + 7 5PX 0.35124 0.17562 0.17562 0.00000 + 8 5PY 0.29437 0.14718 0.14718 0.00000 + 9 5PZ 0.32858 0.16429 0.16429 0.00000 + 10 6D 0 0.01206 0.00603 0.00603 0.00000 + 11 6D+1 0.00848 0.00424 0.00424 0.00000 + 12 6D-1 0.01453 0.00726 0.00726 0.00000 + 13 6D+2 0.01712 0.00856 0.00856 0.00000 + 14 6D-2 0.00613 0.00306 0.00306 0.00000 + 15 2 S 1S 2.00009 1.00005 1.00005 0.00000 + 16 2S 2.00503 1.00252 1.00252 0.00000 + 17 3S 0.89644 0.44822 0.44822 0.00000 + 18 4S 0.90764 0.45382 0.45382 0.00000 + 19 5PX 1.99568 0.99784 0.99784 0.00000 + 20 5PY 1.99549 0.99774 0.99774 0.00000 + 21 5PZ 1.99764 0.99882 0.99882 0.00000 + 22 6PX 0.67474 0.33737 0.33737 0.00000 + 23 6PY 0.66355 0.33178 0.33178 0.00000 + 24 6PZ 0.97876 0.48938 0.48938 0.00000 + 25 7PX 0.49899 0.24950 0.24950 0.00000 + 26 7PY 0.42434 0.21217 0.21217 0.00000 + 27 7PZ 0.99801 0.49901 0.49901 0.00000 + 28 8D 0 0.01526 0.00763 0.00763 0.00000 + 29 8D+1 0.00052 0.00026 0.00026 0.00000 + 30 8D-1 0.00662 0.00331 0.00331 0.00000 + 31 8D+2 0.05764 0.02882 0.02882 0.00000 + 32 8D-2 0.00960 0.00480 0.00480 0.00000 + 33 3 H 1S 0.70991 0.35495 0.35495 0.00000 + 34 2S 0.18549 0.09274 0.09274 0.00000 + 35 3PX 0.02135 0.01067 0.01067 0.00000 + 36 3PY 0.00342 0.00171 0.00171 0.00000 + 37 3PZ 0.00914 0.00457 0.00457 0.00000 + 38 4 H 1S 0.74473 0.37237 0.37237 0.00000 + 39 2S 0.14931 0.07465 0.07465 0.00000 + 40 3PX 0.02050 0.01025 0.01025 0.00000 + 41 3PY 0.00546 0.00273 0.00273 0.00000 + 42 3PZ 0.00547 0.00274 0.00274 0.00000 + 43 5 H 1S 0.74790 0.37395 0.37395 0.00000 + 44 2S 0.15022 0.07511 0.07511 0.00000 + 45 3PX 0.00843 0.00422 0.00422 0.00000 + 46 3PY 0.00613 0.00307 0.00307 0.00000 + 47 3PZ 0.01670 0.00835 0.00835 0.00000 + 48 6 H 1S 0.74790 0.37395 0.37395 0.00000 + 49 2S 0.15022 0.07511 0.07511 0.00000 + 50 3PX 0.00843 0.00422 0.00422 0.00000 + 51 3PY 0.00613 0.00307 0.00307 0.00000 + 52 3PZ 0.01670 0.00835 0.00835 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806 + 2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441 + 3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692 + 4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251 + 5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456 + 6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.160425 0.000000 + 2 S -0.126049 0.000000 + 3 H 0.070699 0.000000 + 4 H 0.074533 0.000000 + 5 H 0.070621 0.000000 + 6 H 0.070621 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.055350 0.000000 + 2 S -0.055350 0.000000 + Electronic spatial extent (au): = 145.4729 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1807 YY= -20.4228 ZZ= -22.4982 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5199 YY= 0.2777 ZZ= -1.7976 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885 + XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294 + XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361 + N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02 + Symmetry A' KE= 3.970722362093D+02 + Symmetry A" KE= 4.057196333688D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.948367 121.177531 + 2 O -11.265311 16.028898 + 3 O -8.950861 18.704756 + 4 O -6.632955 17.577100 + 5 O -6.631478 17.587485 + 6 O -6.629104 17.604826 + 7 O -1.033035 1.650217 + 8 O -0.865329 1.733519 + 9 O -0.604110 1.062641 + 10 O -0.589077 0.968833 + 11 O -0.523688 1.335552 + 12 O -0.454228 1.678419 + 13 O -0.353856 1.712323 + 14 V 0.157188 0.832453 + 15 V 0.196379 1.089962 + 16 V 0.244143 1.048351 + 17 V 0.250345 0.662289 + 18 V 0.250636 0.577748 + 19 V 0.507533 1.267792 + 20 V 0.571388 1.321623 + 21 V 0.584442 1.252308 + 22 V 0.617042 1.375775 + 23 V 0.689956 2.819277 + 24 V 0.717768 2.747752 + 25 V 0.788226 1.649231 + 26 V 0.792788 2.770808 + 27 V 0.833417 2.314164 + 28 V 0.852498 1.881887 + 29 V 0.871355 2.004731 + 30 V 0.885058 2.425071 + 31 V 0.896471 1.749952 + 32 V 0.914547 2.221113 + 33 V 1.176677 2.365026 + 34 V 1.252687 2.249127 + 35 V 1.307401 1.897036 + 36 V 1.337865 2.019485 + 37 V 1.425332 2.231208 + 38 V 1.661333 2.036954 + 39 V 1.711971 2.167839 + 40 V 1.720522 2.249349 + 41 V 1.871158 2.373609 + 42 V 1.877739 2.399854 + 43 V 1.907984 2.896948 + 44 V 1.986863 2.611151 + 45 V 2.007262 2.603227 + 46 V 2.210365 2.715574 + 47 V 2.365701 3.684504 + 48 V 2.411238 2.896679 + 49 V 2.430565 3.021880 + 50 V 2.739383 4.142917 + 51 V 2.769205 4.445990 + 52 V 2.786853 4.432293 + Total kinetic energy from orbitals= 4.376441995462D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4S1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2 + ,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1. + ,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.0906 + 9821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-4 + 37.7255344\MP2=-438.0115546\MP3=-438.0426053\PUHF=-437.7255344\PMP2-0= + -438.0115546\MP4SDQ=-438.0463031\CCSD=-438.0467248\CCSD(T)=-438.054951 + 2\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY + WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. + Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. + File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:48:39 2019. diff --git a/Ref/Molecules/g09/VDZ/CH3SH.xyz b/Ref/Molecules/g09/VDZ/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/CH4.inp b/Ref/Molecules/g09/VDZ/CH4.inp similarity index 78% rename from Ref/Molecules/g09/CH4.inp rename to Ref/Molecules/g09/VDZ/CH4.inp index ca7bff3..df475df 100644 --- a/Ref/Molecules/g09/CH4.inp +++ b/Ref/Molecules/g09/VDZ/CH4.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/CH4.out b/Ref/Molecules/g09/VDZ/CH4.out new file mode 100644 index 0000000..2e05f19 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH4.out @@ -0,0 +1,1460 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4.inp + Output=CH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39853.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39854. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:48:39 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 RCH + H 1 RCH 2 109.47122 + H 1 RCH 2 109.47122 3 109.47122 1 + H 1 RCH 2 109.47122 3 109.47122 -1 + Variables: + RCH 1.09185 + + 5 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 5 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 1 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.091854 + 3 1 0 1.029410 0.000000 -0.363951 + 4 1 0 -0.514705 0.891495 -0.363951 + 5 1 0 -0.514705 -0.891495 -0.363951 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.091854 0.000000 + 3 H 1.091854 1.782990 0.000000 + 4 H 1.091854 1.782990 1.782990 0.000000 + 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.630382 0.630382 0.630382 + 3 1 0 -0.630382 -0.630382 0.630382 + 4 1 0 0.630382 -0.630382 -0.630382 + 5 1 0 -0.630382 0.630382 -0.630382 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 + Leave Link 202 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 1.191249925884 1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 1.191249925884 1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 1.191249925884 1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 -1.191249925884 -1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 -1.191249925884 -1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 -1.191249925884 -1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 1.191249925884 -1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 1.191249925884 -1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 1.191249925884 -1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 16 S 3 bf 30 - 30 -1.191249925884 1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 17 S 1 bf 31 - 31 -1.191249925884 1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 18 P 1 bf 32 - 34 -1.191249925884 1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B3 symmetry. + There are 10 symmetry adapted basis functions of A symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + There are 8 symmetry adapted basis functions of B3 symmetry. + 34 basis functions, 61 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4125731779 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 34 RedAO= T EigKep= 3.13D-02 NBF= 10 8 8 8 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 8 8 8 + Leave Link 302 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -40.3682240425133 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1040371. + IVT= 23235 IEndB= 23235 NGot= 33554432 MDV= 33439926 + LenX= 33439926 LenY= 33438260 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -40.0777339413843 + DIIS: error= 7.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.0777339413843 IErMin= 1 ErrMin= 7.47D-02 + ErrMax= 7.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01 + IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.655 Goal= None Shift= 0.000 + GapD= 0.655 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.97D-03 MaxDP=1.28D-01 OVMax= 1.44D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -40.1804363695854 Delta-E= -0.102702428201 Rises=F Damp=F + DIIS: error= 2.95D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.1804363695854 IErMin= 2 ErrMin= 2.95D-02 + ErrMax= 2.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.19D-01 + IDIUse=3 WtCom= 7.05D-01 WtEn= 2.95D-01 + Coeff-Com: 0.265D+00 0.735D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.187D+00 0.813D+00 + Gap= 0.745 Goal= None Shift= 0.000 + RMSDP=3.00D-03 MaxDP=3.43D-02 DE=-1.03D-01 OVMax= 4.27D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -40.1983026512469 Delta-E= -0.017866281662 Rises=F Damp=F + DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.1983026512469 IErMin= 3 ErrMin= 3.97D-03 + ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 1.87D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 + Coeff-Com: -0.349D-01 0.409D-01 0.994D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.335D-01 0.393D-01 0.994D+00 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=5.11D-03 DE=-1.79D-02 OVMax= 6.68D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -40.1987016020764 Delta-E= -0.000398950829 Rises=F Damp=F + DIIS: error= 4.38D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.1987016020764 IErMin= 4 ErrMin= 4.38D-04 + ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 3.23D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 + Coeff-Com: 0.945D-02-0.276D-01-0.344D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.940D-02-0.274D-01-0.342D+00 0.136D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=1.02D-04 MaxDP=6.49D-04 DE=-3.99D-04 OVMax= 1.10D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -40.1987088199823 Delta-E= -0.000007217906 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.1987088199823 IErMin= 5 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 3.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01 + Coeff: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=7.31D-05 DE=-7.22D-06 OVMax= 9.71D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -40.1987088665663 Delta-E= -0.000000046584 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -40.1987088665663 IErMin= 6 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01 + Coeff: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=5.13D-07 MaxDP=3.05D-06 DE=-4.66D-08 OVMax= 2.47D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -40.1987088666102 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -40.1987088666102 IErMin= 7 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-13 BMatP= 2.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00 + Coeff: 0.112D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=8.12D-08 MaxDP=4.63D-07 DE=-4.39D-11 OVMax= 3.82D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -40.1987088666112 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.49D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -40.1987088666112 IErMin= 8 ErrMin= 1.49D-08 + ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-15 BMatP= 5.40D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01 + Coeff-Com: -0.193D+00 0.118D+01 + Coeff: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01 + Coeff: -0.193D+00 0.118D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=4.48D-09 MaxDP=2.74D-08 DE=-1.03D-12 OVMax= 2.49D-08 + + SCF Done: E(ROHF) = -40.1987088666 A.U. after 8 cycles + NFock= 8 Conv=0.45D-08 -V/T= 2.0026 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.009294573940D+01 PE=-1.197462981280D+02 EE= 2.604207034406D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 3.33D-05 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 3.33D-05 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29 + Singles contribution to E2= -0.1362081808D-16 + Leave Link 801 at Mon Mar 25 23:48:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363018 + LASXX= 15951 LTotXX= 15951 LenRXX= 33648 + LTotAB= 17697 MaxLAS= 38016 LenRXY= 0 + NonZer= 49599 LenScr= 720896 LnRSAI= 38016 + LnScr1= 720896 LExtra= 0 Total= 1513456 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33363018 + LASXX= 15951 LTotXX= 15951 LenRXX= 29676 + LTotAB= 13725 MaxLAS= 38016 LenRXY= 0 + NonZer= 45627 LenScr= 720896 LnRSAI= 38016 + LnScr1= 720896 LExtra= 0 Total= 1509484 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5316762541D-02 E2= -0.1513272699D-01 + alpha-beta T2 = 0.4377862457D-01 E2= -0.1310469667D+00 + beta-beta T2 = 0.5316762541D-02 E2= -0.1513272699D-01 + ANorm= 0.1026845728D+01 + E2 = -0.1613124206D+00 EUMP2 = -0.40360021287243D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.40198708867D+02 E(PMP2)= -0.40360021287D+02 + Leave Link 804 at Mon Mar 25 23:48:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1000888. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.22897327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1933176D-02 conv= 1.00D-05. + RLE energy= -0.1587436981 + E3= -0.20287038D-01 EROMP3= -0.40380308325D+02 + E4(SDQ)= -0.28151149D-02 ROMP4(SDQ)= -0.40383123440D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15870213 E(Corr)= -40.357410999 + NORM(A)= 0.10259414D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8982581D-01 conv= 1.00D-05. + RLE energy= -0.1613051492 + DE(Corr)= -0.17865573 E(CORR)= -40.377364595 Delta=-2.00D-02 + NORM(A)= 0.10267927D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7246308D-01 conv= 1.00D-05. + RLE energy= -0.1785222638 + DE(Corr)= -0.17922633 E(CORR)= -40.377935197 Delta=-5.71D-04 + NORM(A)= 0.10335371D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0282765D-02 conv= 1.00D-05. + RLE energy= -0.1851348041 + DE(Corr)= -0.18323316 E(CORR)= -40.381942026 Delta=-4.01D-03 + NORM(A)= 0.10367147D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.2593824D-03 conv= 1.00D-05. + RLE energy= -0.1854281116 + DE(Corr)= -0.18490155 E(CORR)= -40.383610417 Delta=-1.67D-03 + NORM(A)= 0.10368752D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.2676988D-03 conv= 1.00D-05. + RLE energy= -0.1848374256 + DE(Corr)= -0.18497639 E(CORR)= -40.383685254 Delta=-7.48D-05 + NORM(A)= 0.10365922D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1366421D-04 conv= 1.00D-05. + RLE energy= -0.1848403279 + DE(Corr)= -0.18483925 E(CORR)= -40.383548121 Delta= 1.37D-04 + NORM(A)= 0.10365934D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9588572D-05 conv= 1.00D-05. + RLE energy= -0.1848398142 + DE(Corr)= -0.18483987 E(CORR)= -40.383548737 Delta=-6.16D-07 + NORM(A)= 0.10365932D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.5105673D-06 conv= 1.00D-05. + RLE energy= -0.1848397918 + DE(Corr)= -0.18483978 E(CORR)= -40.383548650 Delta= 8.73D-08 + NORM(A)= 0.10365932D+01 + CI/CC converged in 9 iterations to DelEn= 8.73D-08 Conv= 1.00D-07 ErrA1= 3.51D-06 Conv= 1.00D-05 + Largest amplitude= 2.52D-02 + Time for triples= 12.27 seconds. + T4(CCSD)= -0.38048756D-02 + T5(CCSD)= 0.88007025D-04 + CCSD(T)= -0.40387265518D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:49:27 2019, MaxMem= 33554432 cpu: 14.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) + (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210 + Alpha virt. eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957 + Alpha virt. eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824 + Alpha virt. eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437 + Alpha virt. eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166 + Alpha virt. eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029 + Alpha virt. eigenvalues -- 2.74328 2.79018 2.79018 2.79018 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210 + 1 1 C 1S 0.99729 -0.18797 0.00000 0.00000 0.00000 + 2 2S 0.01853 0.36381 0.00000 0.00000 0.00000 + 3 3S -0.00818 0.23870 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.42306 0.00000 + 5 4PY 0.00000 0.00000 0.42306 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.42306 + 7 5PX 0.00000 0.00000 0.00000 0.19806 0.00000 + 8 5PY 0.00000 0.00000 0.19806 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.19806 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.02701 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.02701 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.02701 + 15 2 H 1S 0.00000 0.18454 0.22441 0.22441 0.22441 + 16 2S 0.00123 0.02853 0.09393 0.09393 0.09393 + 17 3PX 0.00025 -0.01508 -0.01184 0.00121 -0.01184 + 18 3PY 0.00025 -0.01508 0.00121 -0.01184 -0.01184 + 19 3PZ 0.00025 -0.01508 -0.01184 -0.01184 0.00121 + 20 3 H 1S 0.00000 0.18454 -0.22441 -0.22441 0.22441 + 21 2S 0.00123 0.02853 -0.09393 -0.09393 0.09393 + 22 3PX -0.00025 0.01508 -0.01184 0.00121 0.01184 + 23 3PY -0.00025 0.01508 0.00121 -0.01184 0.01184 + 24 3PZ 0.00025 -0.01508 0.01184 0.01184 0.00121 + 25 4 H 1S 0.00000 0.18454 -0.22441 0.22441 -0.22441 + 26 2S 0.00123 0.02853 -0.09393 0.09393 -0.09393 + 27 3PX 0.00025 -0.01508 0.01184 0.00121 0.01184 + 28 3PY -0.00025 0.01508 0.00121 0.01184 -0.01184 + 29 3PZ -0.00025 0.01508 -0.01184 0.01184 0.00121 + 30 5 H 1S 0.00000 0.18454 0.22441 -0.22441 -0.22441 + 31 2S 0.00123 0.02853 0.09393 -0.09393 -0.09393 + 32 3PX -0.00025 0.01508 0.01184 0.00121 -0.01184 + 33 3PY 0.00025 -0.01508 0.00121 0.01184 0.01184 + 34 3PZ -0.00025 0.01508 0.01184 -0.01184 0.00121 + 6 7 8 9 10 + (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957 + 1 1 C 1S -0.12926 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.07236 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.34949 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.29834 0.00000 0.00000 + 5 4PY 0.00000 0.29834 0.00000 0.00000 -0.30302 + 6 4PZ 0.00000 0.00000 0.00000 0.29834 0.00000 + 7 5PX 0.00000 0.00000 1.41251 0.00000 0.00000 + 8 5PY 0.00000 1.41251 0.00000 0.00000 1.20957 + 9 5PZ 0.00000 0.00000 0.00000 1.41251 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.02324 0.00000 0.00000 -0.12569 + 12 6D-1 0.00000 0.00000 0.02324 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.02324 0.00000 + 15 2 H 1S -0.01092 -0.02930 -0.02930 -0.02930 -0.47941 + 16 2S -0.84729 -1.30541 -1.30541 -1.30541 0.04142 + 17 3PX 0.00796 0.01033 0.01028 0.01033 -0.01571 + 18 3PY 0.00796 0.01028 0.01033 0.01033 0.01583 + 19 3PZ 0.00796 0.01033 0.01033 0.01028 -0.01571 + 20 3 H 1S -0.01092 0.02930 0.02930 -0.02930 0.47941 + 21 2S -0.84729 1.30541 1.30541 -1.30541 -0.04142 + 22 3PX -0.00796 0.01033 0.01028 -0.01033 -0.01571 + 23 3PY -0.00796 0.01028 0.01033 -0.01033 0.01583 + 24 3PZ 0.00796 -0.01033 -0.01033 0.01028 0.01571 + 25 4 H 1S -0.01092 0.02930 -0.02930 0.02930 0.47941 + 26 2S -0.84729 1.30541 -1.30541 1.30541 -0.04142 + 27 3PX 0.00796 -0.01033 0.01028 -0.01033 0.01571 + 28 3PY -0.00796 0.01028 -0.01033 0.01033 0.01583 + 29 3PZ -0.00796 0.01033 -0.01033 0.01028 -0.01571 + 30 5 H 1S -0.01092 -0.02930 0.02930 0.02930 -0.47941 + 31 2S -0.84729 -1.30541 1.30541 1.30541 0.04142 + 32 3PX -0.00796 -0.01033 0.01028 0.01033 0.01571 + 33 3PY 0.00796 0.01028 -0.01033 -0.01033 0.01583 + 34 3PZ -0.00796 -0.01033 0.01033 0.01028 0.01571 + 11 12 13 14 15 + (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.30302 0.00000 0.00000 -0.83958 + 5 4PY 0.00000 0.00000 -0.83958 0.00000 0.00000 + 6 4PZ -0.30302 0.00000 0.00000 -0.83958 0.00000 + 7 5PX 0.00000 1.20957 0.00000 0.00000 1.72164 + 8 5PY 0.00000 0.00000 1.72164 0.00000 0.00000 + 9 5PZ 1.20957 0.00000 0.00000 1.72164 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.33844 0.00000 0.00000 + 12 6D-1 0.00000 -0.12569 0.00000 0.00000 0.33844 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 -0.12569 0.00000 0.00000 0.33844 0.00000 + 15 2 H 1S -0.47941 -0.47941 0.20253 0.20253 0.20253 + 16 2S 0.04142 0.04142 -1.04177 -1.04177 -1.04177 + 17 3PX -0.01571 0.01583 0.12619 0.12619 0.04885 + 18 3PY -0.01571 -0.01571 0.04885 0.12619 0.12619 + 19 3PZ 0.01583 -0.01571 0.12619 0.04885 0.12619 + 20 3 H 1S -0.47941 0.47941 -0.20253 0.20253 -0.20253 + 21 2S 0.04142 -0.04142 1.04177 -1.04177 1.04177 + 22 3PX 0.01571 0.01583 0.12619 -0.12619 0.04885 + 23 3PY 0.01571 -0.01571 0.04885 -0.12619 0.12619 + 24 3PZ 0.01583 0.01571 -0.12619 0.04885 -0.12619 + 25 4 H 1S 0.47941 -0.47941 -0.20253 -0.20253 0.20253 + 26 2S -0.04142 0.04142 1.04177 1.04177 -1.04177 + 27 3PX 0.01571 0.01583 -0.12619 -0.12619 0.04885 + 28 3PY -0.01571 0.01571 0.04885 0.12619 -0.12619 + 29 3PZ 0.01583 0.01571 0.12619 0.04885 -0.12619 + 30 5 H 1S 0.47941 0.47941 0.20253 -0.20253 -0.20253 + 31 2S -0.04142 -0.04142 -1.04177 1.04177 1.04177 + 32 3PX -0.01571 0.01583 -0.12619 0.12619 0.04885 + 33 3PY 0.01571 0.01571 0.04885 -0.12619 -0.12619 + 34 3PZ 0.01583 -0.01571 -0.12619 0.04885 0.12619 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (A1)--V (T1)--V + Eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437 + 1 1 C 1S 0.08980 0.00000 0.00000 -0.10555 0.00000 + 2 2S -0.82308 0.00000 0.00000 -1.83356 0.00000 + 3 3S 1.24338 0.00000 0.00000 4.95135 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.50962 -0.15130 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.15130 0.50962 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 16 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 + 17 3PX 0.10748 -0.05087 0.21246 0.03336 0.00000 + 18 3PY 0.10748 -0.15856 -0.15028 0.03336 0.36915 + 19 3PZ 0.10748 0.20943 -0.06218 0.03336 -0.36915 + 20 3 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 21 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 + 22 3PX -0.10748 0.05087 -0.21246 -0.03336 0.00000 + 23 3PY -0.10748 0.15856 0.15028 -0.03336 0.36915 + 24 3PZ 0.10748 0.20943 -0.06218 0.03336 0.36915 + 25 4 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 26 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 + 27 3PX 0.10748 -0.05087 0.21246 0.03336 0.00000 + 28 3PY -0.10748 0.15856 0.15028 -0.03336 -0.36915 + 29 3PZ -0.10748 -0.20943 0.06218 -0.03336 0.36915 + 30 5 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 + 31 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 + 32 3PX -0.10748 0.05087 -0.21246 -0.03336 0.00000 + 33 3PY 0.10748 -0.15856 -0.15028 0.03336 -0.36915 + 34 3PZ -0.10748 -0.20943 0.06218 -0.03336 -0.36915 + 21 22 23 24 25 + (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 -0.05528 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.05528 + 6 4PZ 0.00000 0.00000 0.00000 -0.05528 0.00000 + 7 5PX 0.00000 0.00000 1.00004 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 1.00004 + 9 5PZ 0.00000 0.00000 0.00000 1.00004 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.66196 + 12 6D-1 0.00000 0.00000 0.66196 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.66196 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.45958 -0.45958 -0.45958 + 16 2S 0.00000 0.00000 -0.07550 -0.07550 -0.07550 + 17 3PX 0.36915 0.36915 -0.36903 -0.01309 -0.01309 + 18 3PY 0.00000 -0.36915 -0.01309 -0.01309 -0.36903 + 19 3PZ -0.36915 0.00000 -0.01309 -0.36903 -0.01309 + 20 3 H 1S 0.00000 0.00000 0.45958 -0.45958 0.45958 + 21 2S 0.00000 0.00000 0.07550 -0.07550 0.07550 + 22 3PX 0.36915 -0.36915 -0.36903 0.01309 -0.01309 + 23 3PY 0.00000 0.36915 -0.01309 0.01309 -0.36903 + 24 3PZ 0.36915 0.00000 0.01309 -0.36903 0.01309 + 25 4 H 1S 0.00000 0.00000 -0.45958 0.45958 0.45958 + 26 2S 0.00000 0.00000 -0.07550 0.07550 0.07550 + 27 3PX -0.36915 -0.36915 -0.36903 0.01309 0.01309 + 28 3PY 0.00000 -0.36915 0.01309 -0.01309 -0.36903 + 29 3PZ -0.36915 0.00000 0.01309 -0.36903 -0.01309 + 30 5 H 1S 0.00000 0.00000 0.45958 0.45958 -0.45958 + 31 2S 0.00000 0.00000 0.07550 0.07550 -0.07550 + 32 3PX -0.36915 0.36915 -0.36903 -0.01309 0.01309 + 33 3PY 0.00000 0.36915 0.01309 0.01309 -0.36903 + 34 3PZ 0.36915 0.00000 -0.01309 -0.36903 0.01309 + 26 27 28 29 30 + (T2)--V (T2)--V (T2)--V (E)--V (E)--V + Eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 -0.26321 0.00000 0.00000 + 5 4PY 0.00000 -0.26321 0.00000 0.00000 0.00000 + 6 4PZ -0.26321 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.68292 0.00000 0.00000 + 8 5PY 0.00000 -0.68292 0.00000 0.00000 0.00000 + 9 5PZ -0.68292 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 1.22386 -0.51201 + 11 6D+1 0.00000 0.82591 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.82591 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.51201 1.22386 + 14 6D-2 0.82591 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.11304 -0.11304 -0.11304 0.00000 0.00000 + 16 2S 0.32517 0.32517 0.32517 0.00000 0.00000 + 17 3PX -0.29739 -0.29739 0.41898 0.06678 -0.52144 + 18 3PY -0.29739 0.41898 -0.29739 0.41819 0.31855 + 19 3PZ 0.41898 -0.29739 -0.29739 -0.48496 0.20289 + 20 3 H 1S -0.11304 0.11304 0.11304 0.00000 0.00000 + 21 2S 0.32517 -0.32517 -0.32517 0.00000 0.00000 + 22 3PX 0.29739 -0.29739 0.41898 -0.06678 0.52144 + 23 3PY 0.29739 0.41898 -0.29739 -0.41819 -0.31855 + 24 3PZ 0.41898 0.29739 0.29739 -0.48496 0.20289 + 25 4 H 1S 0.11304 0.11304 -0.11304 0.00000 0.00000 + 26 2S -0.32517 -0.32517 0.32517 0.00000 0.00000 + 27 3PX 0.29739 0.29739 0.41898 0.06678 -0.52144 + 28 3PY -0.29739 0.41898 0.29739 -0.41819 -0.31855 + 29 3PZ 0.41898 -0.29739 0.29739 0.48496 -0.20289 + 30 5 H 1S 0.11304 -0.11304 0.11304 0.00000 0.00000 + 31 2S -0.32517 0.32517 -0.32517 0.00000 0.00000 + 32 3PX -0.29739 0.29739 0.41898 -0.06678 0.52144 + 33 3PY 0.29739 0.41898 0.29739 0.41819 0.31855 + 34 3PZ 0.41898 0.29739 -0.29739 0.48496 -0.20289 + 31 32 33 34 + (A1)--V (T2)--V (T2)--V (T2)--V + Eigenvalues -- 2.74328 2.79018 2.79018 2.79018 + 1 1 C 1S -0.05090 0.00000 0.00000 0.00000 + 2 2S 1.52281 0.00000 0.00000 0.00000 + 3 3S 1.60970 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 1.39260 + 5 4PY 0.00000 0.00000 1.39260 0.00000 + 6 4PZ 0.00000 1.39260 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.93997 + 8 5PY 0.00000 0.00000 0.93997 0.00000 + 9 5PZ 0.00000 0.93997 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 1.40410 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.40410 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 1.40410 0.00000 0.00000 + 15 2 H 1S -0.62838 -0.90538 -0.90538 -0.90538 + 16 2S -0.28931 -0.41275 -0.41275 -0.41275 + 17 3PX 0.46649 0.46710 0.46710 0.50395 + 18 3PY 0.46649 0.46710 0.50395 0.46710 + 19 3PZ 0.46649 0.50395 0.46710 0.46710 + 20 3 H 1S -0.62838 -0.90538 0.90538 0.90538 + 21 2S -0.28931 -0.41275 0.41275 0.41275 + 22 3PX -0.46649 -0.46710 0.46710 0.50395 + 23 3PY -0.46649 -0.46710 0.50395 0.46710 + 24 3PZ 0.46649 0.50395 -0.46710 -0.46710 + 25 4 H 1S -0.62838 0.90538 0.90538 -0.90538 + 26 2S -0.28931 0.41275 0.41275 -0.41275 + 27 3PX 0.46649 -0.46710 -0.46710 0.50395 + 28 3PY -0.46649 0.46710 0.50395 -0.46710 + 29 3PZ -0.46649 0.50395 0.46710 -0.46710 + 30 5 H 1S -0.62838 0.90538 -0.90538 0.90538 + 31 2S -0.28931 0.41275 -0.41275 0.41275 + 32 3PX -0.46649 0.46710 -0.46710 0.50395 + 33 3PY 0.46649 -0.46710 0.50395 -0.46710 + 34 3PZ -0.46649 0.50395 -0.46710 0.46710 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02992 + 2 2S -0.04990 0.13270 + 3 3S -0.05303 0.08669 0.05704 + 4 4PX 0.00000 0.00000 0.00000 0.17898 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.17898 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08379 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08379 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.01143 + 12 6D-1 0.00000 0.00000 0.00000 0.01143 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03469 0.06714 0.04405 0.09494 0.09494 + 16 2S -0.00414 0.01040 0.00680 0.03974 0.03974 + 17 3PX 0.00309 -0.00548 -0.00360 0.00051 -0.00501 + 18 3PY 0.00309 -0.00548 -0.00360 -0.00501 0.00051 + 19 3PZ 0.00309 -0.00548 -0.00360 -0.00501 -0.00501 + 20 3 H 1S -0.03469 0.06714 0.04405 -0.09494 -0.09494 + 21 2S -0.00414 0.01040 0.00680 -0.03974 -0.03974 + 22 3PX -0.00309 0.00548 0.00360 0.00051 -0.00501 + 23 3PY -0.00309 0.00548 0.00360 -0.00501 0.00051 + 24 3PZ 0.00309 -0.00548 -0.00360 0.00501 0.00501 + 25 4 H 1S -0.03469 0.06714 0.04405 0.09494 -0.09494 + 26 2S -0.00414 0.01040 0.00680 0.03974 -0.03974 + 27 3PX 0.00309 -0.00548 -0.00360 0.00051 0.00501 + 28 3PY -0.00309 0.00548 0.00360 0.00501 0.00051 + 29 3PZ -0.00309 0.00548 0.00360 0.00501 -0.00501 + 30 5 H 1S -0.03469 0.06714 0.04405 -0.09494 0.09494 + 31 2S -0.00414 0.01040 0.00680 -0.03974 0.03974 + 32 3PX -0.00309 0.00548 0.00360 0.00051 0.00501 + 33 3PY 0.00309 -0.00548 -0.00360 0.00501 0.00051 + 34 3PZ -0.00309 0.00548 0.00360 -0.00501 0.00501 + 6 7 8 9 10 + 6 4PZ 0.17898 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 0.00000 0.03923 + 9 5PZ 0.08379 0.00000 0.00000 0.03923 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00535 0.00000 0.00000 + 12 6D-1 0.00000 0.00535 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.01143 0.00000 0.00000 0.00535 0.00000 + 15 2 H 1S 0.09494 0.04445 0.04445 0.04445 0.00000 + 16 2S 0.03974 0.01860 0.01860 0.01860 0.00000 + 17 3PX -0.00501 0.00024 -0.00235 -0.00235 0.00000 + 18 3PY -0.00501 -0.00235 0.00024 -0.00235 0.00000 + 19 3PZ 0.00051 -0.00235 -0.00235 0.00024 0.00000 + 20 3 H 1S 0.09494 -0.04445 -0.04445 0.04445 0.00000 + 21 2S 0.03974 -0.01860 -0.01860 0.01860 0.00000 + 22 3PX 0.00501 0.00024 -0.00235 0.00235 0.00000 + 23 3PY 0.00501 -0.00235 0.00024 0.00235 0.00000 + 24 3PZ 0.00051 0.00235 0.00235 0.00024 0.00000 + 25 4 H 1S -0.09494 0.04445 -0.04445 -0.04445 0.00000 + 26 2S -0.03974 0.01860 -0.01860 -0.01860 0.00000 + 27 3PX 0.00501 0.00024 0.00235 0.00235 0.00000 + 28 3PY -0.00501 0.00235 0.00024 -0.00235 0.00000 + 29 3PZ 0.00051 0.00235 -0.00235 0.00024 0.00000 + 30 5 H 1S -0.09494 -0.04445 0.04445 -0.04445 0.00000 + 31 2S -0.03974 -0.01860 0.01860 -0.01860 0.00000 + 32 3PX -0.00501 0.00024 0.00235 -0.00235 0.00000 + 33 3PY 0.00501 0.00235 0.00024 0.00235 0.00000 + 34 3PZ 0.00051 -0.00235 0.00235 0.00024 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00073 + 12 6D-1 0.00000 0.00073 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00073 + 15 2 H 1S 0.00606 0.00606 0.00000 0.00606 0.18513 + 16 2S 0.00254 0.00254 0.00000 0.00254 0.06850 + 17 3PX -0.00032 0.00003 0.00000 -0.00032 -0.00783 + 18 3PY 0.00003 -0.00032 0.00000 -0.00032 -0.00783 + 19 3PZ -0.00032 -0.00032 0.00000 0.00003 -0.00783 + 20 3 H 1S -0.00606 -0.00606 0.00000 0.00606 -0.01631 + 21 2S -0.00254 -0.00254 0.00000 0.00254 -0.01581 + 22 3PX -0.00032 0.00003 0.00000 0.00032 0.00306 + 23 3PY 0.00003 -0.00032 0.00000 0.00032 0.00306 + 24 3PZ 0.00032 0.00032 0.00000 0.00003 0.00280 + 25 4 H 1S -0.00606 0.00606 0.00000 -0.00606 -0.01631 + 26 2S -0.00254 0.00254 0.00000 -0.00254 -0.01581 + 27 3PX 0.00032 0.00003 0.00000 0.00032 0.00280 + 28 3PY 0.00003 0.00032 0.00000 -0.00032 0.00306 + 29 3PZ -0.00032 0.00032 0.00000 0.00003 0.00306 + 30 5 H 1S 0.00606 -0.00606 0.00000 -0.00606 -0.01631 + 31 2S 0.00254 -0.00254 0.00000 -0.00254 -0.01581 + 32 3PX 0.00032 0.00003 0.00000 -0.00032 0.00306 + 33 3PY 0.00003 0.00032 0.00000 0.00032 0.00280 + 34 3PZ 0.00032 -0.00032 0.00000 0.00003 0.00306 + 16 17 18 19 20 + 16 2S 0.02728 + 17 3PX -0.00254 0.00051 + 18 3PY -0.00254 0.00034 0.00051 + 19 3PZ -0.00254 0.00034 0.00034 0.00051 + 20 3 H 1S -0.01581 -0.00306 -0.00306 0.00280 0.18513 + 21 2S -0.00801 -0.00054 -0.00054 0.00191 0.06850 + 22 3PX 0.00054 -0.00023 -0.00040 -0.00009 0.00783 + 23 3PY 0.00054 -0.00040 -0.00023 -0.00009 0.00783 + 24 3PZ 0.00191 0.00009 0.00009 -0.00005 -0.00783 + 25 4 H 1S -0.01581 0.00280 -0.00306 -0.00306 -0.01631 + 26 2S -0.00801 0.00191 -0.00054 -0.00054 -0.01581 + 27 3PX 0.00191 -0.00005 0.00009 0.00009 -0.00306 + 28 3PY 0.00054 -0.00009 -0.00023 -0.00040 -0.00280 + 29 3PZ 0.00054 -0.00009 -0.00040 -0.00023 0.00306 + 30 5 H 1S -0.01581 -0.00306 0.00280 -0.00306 -0.01631 + 31 2S -0.00801 -0.00054 0.00191 -0.00054 -0.01581 + 32 3PX 0.00054 -0.00023 -0.00009 -0.00040 -0.00280 + 33 3PY 0.00191 0.00009 -0.00005 0.00009 -0.00306 + 34 3PZ 0.00054 -0.00040 -0.00009 -0.00023 0.00306 + 21 22 23 24 25 + 21 2S 0.02728 + 22 3PX 0.00254 0.00051 + 23 3PY 0.00254 0.00034 0.00051 + 24 3PZ -0.00254 -0.00034 -0.00034 0.00051 + 25 4 H 1S -0.01581 0.00306 -0.00280 -0.00306 0.18513 + 26 2S -0.00801 0.00054 -0.00191 -0.00054 0.06850 + 27 3PX -0.00054 -0.00023 -0.00009 0.00040 -0.00783 + 28 3PY -0.00191 0.00009 -0.00005 -0.00009 0.00783 + 29 3PZ 0.00054 0.00040 0.00009 -0.00023 0.00783 + 30 5 H 1S -0.01581 -0.00280 0.00306 -0.00306 -0.01631 + 31 2S -0.00801 -0.00191 0.00054 -0.00054 -0.01581 + 32 3PX -0.00191 -0.00005 0.00009 -0.00009 0.00306 + 33 3PY -0.00054 -0.00009 -0.00023 0.00040 -0.00306 + 34 3PZ 0.00054 0.00009 0.00040 -0.00023 -0.00280 + 26 27 28 29 30 + 26 2S 0.02728 + 27 3PX -0.00254 0.00051 + 28 3PY 0.00254 -0.00034 0.00051 + 29 3PZ 0.00254 -0.00034 0.00034 0.00051 + 30 5 H 1S -0.01581 -0.00306 0.00306 -0.00280 0.18513 + 31 2S -0.00801 -0.00054 0.00054 -0.00191 0.06850 + 32 3PX 0.00054 -0.00023 0.00040 0.00009 0.00783 + 33 3PY -0.00054 0.00040 -0.00023 -0.00009 -0.00783 + 34 3PZ -0.00191 -0.00009 0.00009 -0.00005 0.00783 + 31 32 33 34 + 31 2S 0.02728 + 32 3PX 0.00254 0.00051 + 33 3PY -0.00254 -0.00034 0.00051 + 34 3PZ 0.00254 0.00034 -0.00034 0.00051 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02992 + 2 2S -0.04990 0.13270 + 3 3S -0.05303 0.08669 0.05704 + 4 4PX 0.00000 0.00000 0.00000 0.17898 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.17898 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08379 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08379 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.01143 + 12 6D-1 0.00000 0.00000 0.00000 0.01143 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03469 0.06714 0.04405 0.09494 0.09494 + 16 2S -0.00414 0.01040 0.00680 0.03974 0.03974 + 17 3PX 0.00309 -0.00548 -0.00360 0.00051 -0.00501 + 18 3PY 0.00309 -0.00548 -0.00360 -0.00501 0.00051 + 19 3PZ 0.00309 -0.00548 -0.00360 -0.00501 -0.00501 + 20 3 H 1S -0.03469 0.06714 0.04405 -0.09494 -0.09494 + 21 2S -0.00414 0.01040 0.00680 -0.03974 -0.03974 + 22 3PX -0.00309 0.00548 0.00360 0.00051 -0.00501 + 23 3PY -0.00309 0.00548 0.00360 -0.00501 0.00051 + 24 3PZ 0.00309 -0.00548 -0.00360 0.00501 0.00501 + 25 4 H 1S -0.03469 0.06714 0.04405 0.09494 -0.09494 + 26 2S -0.00414 0.01040 0.00680 0.03974 -0.03974 + 27 3PX 0.00309 -0.00548 -0.00360 0.00051 0.00501 + 28 3PY -0.00309 0.00548 0.00360 0.00501 0.00051 + 29 3PZ -0.00309 0.00548 0.00360 0.00501 -0.00501 + 30 5 H 1S -0.03469 0.06714 0.04405 -0.09494 0.09494 + 31 2S -0.00414 0.01040 0.00680 -0.03974 0.03974 + 32 3PX -0.00309 0.00548 0.00360 0.00051 0.00501 + 33 3PY 0.00309 -0.00548 -0.00360 0.00501 0.00051 + 34 3PZ -0.00309 0.00548 0.00360 -0.00501 0.00501 + 6 7 8 9 10 + 6 4PZ 0.17898 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 0.00000 0.03923 + 9 5PZ 0.08379 0.00000 0.00000 0.03923 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00535 0.00000 0.00000 + 12 6D-1 0.00000 0.00535 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.01143 0.00000 0.00000 0.00535 0.00000 + 15 2 H 1S 0.09494 0.04445 0.04445 0.04445 0.00000 + 16 2S 0.03974 0.01860 0.01860 0.01860 0.00000 + 17 3PX -0.00501 0.00024 -0.00235 -0.00235 0.00000 + 18 3PY -0.00501 -0.00235 0.00024 -0.00235 0.00000 + 19 3PZ 0.00051 -0.00235 -0.00235 0.00024 0.00000 + 20 3 H 1S 0.09494 -0.04445 -0.04445 0.04445 0.00000 + 21 2S 0.03974 -0.01860 -0.01860 0.01860 0.00000 + 22 3PX 0.00501 0.00024 -0.00235 0.00235 0.00000 + 23 3PY 0.00501 -0.00235 0.00024 0.00235 0.00000 + 24 3PZ 0.00051 0.00235 0.00235 0.00024 0.00000 + 25 4 H 1S -0.09494 0.04445 -0.04445 -0.04445 0.00000 + 26 2S -0.03974 0.01860 -0.01860 -0.01860 0.00000 + 27 3PX 0.00501 0.00024 0.00235 0.00235 0.00000 + 28 3PY -0.00501 0.00235 0.00024 -0.00235 0.00000 + 29 3PZ 0.00051 0.00235 -0.00235 0.00024 0.00000 + 30 5 H 1S -0.09494 -0.04445 0.04445 -0.04445 0.00000 + 31 2S -0.03974 -0.01860 0.01860 -0.01860 0.00000 + 32 3PX -0.00501 0.00024 0.00235 -0.00235 0.00000 + 33 3PY 0.00501 0.00235 0.00024 0.00235 0.00000 + 34 3PZ 0.00051 -0.00235 0.00235 0.00024 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00073 + 12 6D-1 0.00000 0.00073 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00073 + 15 2 H 1S 0.00606 0.00606 0.00000 0.00606 0.18513 + 16 2S 0.00254 0.00254 0.00000 0.00254 0.06850 + 17 3PX -0.00032 0.00003 0.00000 -0.00032 -0.00783 + 18 3PY 0.00003 -0.00032 0.00000 -0.00032 -0.00783 + 19 3PZ -0.00032 -0.00032 0.00000 0.00003 -0.00783 + 20 3 H 1S -0.00606 -0.00606 0.00000 0.00606 -0.01631 + 21 2S -0.00254 -0.00254 0.00000 0.00254 -0.01581 + 22 3PX -0.00032 0.00003 0.00000 0.00032 0.00306 + 23 3PY 0.00003 -0.00032 0.00000 0.00032 0.00306 + 24 3PZ 0.00032 0.00032 0.00000 0.00003 0.00280 + 25 4 H 1S -0.00606 0.00606 0.00000 -0.00606 -0.01631 + 26 2S -0.00254 0.00254 0.00000 -0.00254 -0.01581 + 27 3PX 0.00032 0.00003 0.00000 0.00032 0.00280 + 28 3PY 0.00003 0.00032 0.00000 -0.00032 0.00306 + 29 3PZ -0.00032 0.00032 0.00000 0.00003 0.00306 + 30 5 H 1S 0.00606 -0.00606 0.00000 -0.00606 -0.01631 + 31 2S 0.00254 -0.00254 0.00000 -0.00254 -0.01581 + 32 3PX 0.00032 0.00003 0.00000 -0.00032 0.00306 + 33 3PY 0.00003 0.00032 0.00000 0.00032 0.00280 + 34 3PZ 0.00032 -0.00032 0.00000 0.00003 0.00306 + 16 17 18 19 20 + 16 2S 0.02728 + 17 3PX -0.00254 0.00051 + 18 3PY -0.00254 0.00034 0.00051 + 19 3PZ -0.00254 0.00034 0.00034 0.00051 + 20 3 H 1S -0.01581 -0.00306 -0.00306 0.00280 0.18513 + 21 2S -0.00801 -0.00054 -0.00054 0.00191 0.06850 + 22 3PX 0.00054 -0.00023 -0.00040 -0.00009 0.00783 + 23 3PY 0.00054 -0.00040 -0.00023 -0.00009 0.00783 + 24 3PZ 0.00191 0.00009 0.00009 -0.00005 -0.00783 + 25 4 H 1S -0.01581 0.00280 -0.00306 -0.00306 -0.01631 + 26 2S -0.00801 0.00191 -0.00054 -0.00054 -0.01581 + 27 3PX 0.00191 -0.00005 0.00009 0.00009 -0.00306 + 28 3PY 0.00054 -0.00009 -0.00023 -0.00040 -0.00280 + 29 3PZ 0.00054 -0.00009 -0.00040 -0.00023 0.00306 + 30 5 H 1S -0.01581 -0.00306 0.00280 -0.00306 -0.01631 + 31 2S -0.00801 -0.00054 0.00191 -0.00054 -0.01581 + 32 3PX 0.00054 -0.00023 -0.00009 -0.00040 -0.00280 + 33 3PY 0.00191 0.00009 -0.00005 0.00009 -0.00306 + 34 3PZ 0.00054 -0.00040 -0.00009 -0.00023 0.00306 + 21 22 23 24 25 + 21 2S 0.02728 + 22 3PX 0.00254 0.00051 + 23 3PY 0.00254 0.00034 0.00051 + 24 3PZ -0.00254 -0.00034 -0.00034 0.00051 + 25 4 H 1S -0.01581 0.00306 -0.00280 -0.00306 0.18513 + 26 2S -0.00801 0.00054 -0.00191 -0.00054 0.06850 + 27 3PX -0.00054 -0.00023 -0.00009 0.00040 -0.00783 + 28 3PY -0.00191 0.00009 -0.00005 -0.00009 0.00783 + 29 3PZ 0.00054 0.00040 0.00009 -0.00023 0.00783 + 30 5 H 1S -0.01581 -0.00280 0.00306 -0.00306 -0.01631 + 31 2S -0.00801 -0.00191 0.00054 -0.00054 -0.01581 + 32 3PX -0.00191 -0.00005 0.00009 -0.00009 0.00306 + 33 3PY -0.00054 -0.00009 -0.00023 0.00040 -0.00306 + 34 3PZ 0.00054 0.00009 0.00040 -0.00023 -0.00280 + 26 27 28 29 30 + 26 2S 0.02728 + 27 3PX -0.00254 0.00051 + 28 3PY 0.00254 -0.00034 0.00051 + 29 3PZ 0.00254 -0.00034 0.00034 0.00051 + 30 5 H 1S -0.01581 -0.00306 0.00306 -0.00280 0.18513 + 31 2S -0.00801 -0.00054 0.00054 -0.00191 0.06850 + 32 3PX 0.00054 -0.00023 0.00040 0.00009 0.00783 + 33 3PY -0.00054 0.00040 -0.00023 -0.00009 -0.00783 + 34 3PZ -0.00191 -0.00009 0.00009 -0.00005 0.00783 + 31 32 33 34 + 31 2S 0.02728 + 32 3PX 0.00254 0.00051 + 33 3PY -0.00254 -0.00034 0.00051 + 34 3PZ 0.00254 0.00034 -0.00034 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05985 + 2 2S -0.02057 0.26540 + 3 3S -0.01905 0.13877 0.11409 + 4 4PX 0.00000 0.00000 0.00000 0.35796 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.35796 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.08895 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08895 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 16 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 17 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 18 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 19 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 20 3 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 21 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 22 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 23 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 24 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 25 4 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 26 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 27 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 28 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 29 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 30 5 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 + 31 2S -0.00074 0.00983 0.01000 0.00960 0.00960 + 32 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 + 33 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 + 34 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 + 6 7 8 9 10 + 6 4PZ 0.35796 + 7 5PX 0.00000 0.07846 + 8 5PY 0.00000 0.00000 0.07846 + 9 5PZ 0.08895 0.00000 0.00000 0.07846 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 16 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 17 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 18 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 19 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 20 3 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 21 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 22 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 23 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 24 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 25 4 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 26 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 27 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 28 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 29 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 30 5 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 + 31 2S 0.00960 0.01144 0.01144 0.01144 0.00000 + 32 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 + 33 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 + 34 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00146 + 12 6D-1 0.00000 0.00146 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00146 + 15 2 H 1S 0.00283 0.00283 0.00000 0.00283 0.37027 + 16 2S 0.00023 0.00023 0.00000 0.00023 0.09383 + 17 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 18 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 19 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 20 3 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 21 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 22 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 23 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 24 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 25 4 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 26 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 27 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 28 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 29 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 30 5 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 + 31 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 + 32 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 33 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000 + 34 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033 + 16 17 18 19 20 + 16 2S 0.05457 + 17 3PX 0.00000 0.00102 + 18 3PY 0.00000 0.00000 0.00102 + 19 3PZ 0.00000 0.00000 0.00000 0.00102 + 20 3 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027 + 21 2S -0.00801 0.00011 0.00011 0.00000 0.09383 + 22 3PX 0.00011 0.00002 0.00005 0.00000 0.00000 + 23 3PY 0.00011 0.00005 0.00002 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187 + 26 2S -0.00801 0.00000 0.00011 0.00011 -0.00714 + 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00033 + 28 3PY 0.00011 0.00000 0.00002 0.00005 0.00000 + 29 3PZ 0.00011 0.00000 0.00005 0.00002 0.00033 + 30 5 H 1S -0.00714 0.00033 0.00000 0.00033 -0.00187 + 31 2S -0.00801 0.00011 0.00000 0.00011 -0.00714 + 32 3PX 0.00011 0.00002 0.00000 0.00005 0.00000 + 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00033 + 34 3PZ 0.00011 0.00005 0.00000 0.00002 0.00033 + 21 22 23 24 25 + 21 2S 0.05457 + 22 3PX 0.00000 0.00102 + 23 3PY 0.00000 0.00000 0.00102 + 24 3PZ 0.00000 0.00000 0.00000 0.00102 + 25 4 H 1S -0.00714 0.00033 0.00000 0.00033 0.37027 + 26 2S -0.00801 0.00011 0.00000 0.00011 0.09383 + 27 3PX 0.00011 0.00002 0.00000 0.00005 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00011 0.00005 0.00000 0.00002 0.00000 + 30 5 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187 + 31 2S -0.00801 0.00000 0.00011 0.00011 -0.00714 + 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00033 + 33 3PY 0.00011 0.00000 0.00002 0.00005 0.00033 + 34 3PZ 0.00011 0.00000 0.00005 0.00002 0.00000 + 26 27 28 29 30 + 26 2S 0.05457 + 27 3PX 0.00000 0.00102 + 28 3PY 0.00000 0.00000 0.00102 + 29 3PZ 0.00000 0.00000 0.00000 0.00102 + 30 5 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027 + 31 2S -0.00801 0.00011 0.00011 0.00000 0.09383 + 32 3PX 0.00011 0.00002 0.00005 0.00000 0.00000 + 33 3PY 0.00011 0.00005 0.00002 0.00000 0.00000 + 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 2S 0.05457 + 32 3PX 0.00000 0.00102 + 33 3PY 0.00000 0.00000 0.00102 + 34 3PZ 0.00000 0.00000 0.00000 0.00102 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99856 0.99928 0.99928 0.00000 + 2 2S 0.63477 0.31738 0.31738 0.00000 + 3 3S 0.44752 0.22376 0.22376 0.00000 + 4 4PX 0.67469 0.33734 0.33734 0.00000 + 5 4PY 0.67469 0.33734 0.33734 0.00000 + 6 4PZ 0.67469 0.33734 0.33734 0.00000 + 7 5PX 0.33317 0.16659 0.16659 0.00000 + 8 5PY 0.33317 0.16659 0.16659 0.00000 + 9 5PZ 0.33317 0.16659 0.16659 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.01349 0.00674 0.00674 0.00000 + 12 6D-1 0.01349 0.00674 0.00674 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.01349 0.00674 0.00674 0.00000 + 15 2 H 1S 0.74572 0.37286 0.37286 0.00000 + 16 2S 0.18651 0.09326 0.09326 0.00000 + 17 3PX 0.01052 0.00526 0.00526 0.00000 + 18 3PY 0.01052 0.00526 0.00526 0.00000 + 19 3PZ 0.01052 0.00526 0.00526 0.00000 + 20 3 H 1S 0.74572 0.37286 0.37286 0.00000 + 21 2S 0.18651 0.09326 0.09326 0.00000 + 22 3PX 0.01052 0.00526 0.00526 0.00000 + 23 3PY 0.01052 0.00526 0.00526 0.00000 + 24 3PZ 0.01052 0.00526 0.00526 0.00000 + 25 4 H 1S 0.74572 0.37286 0.37286 0.00000 + 26 2S 0.18651 0.09326 0.09326 0.00000 + 27 3PX 0.01052 0.00526 0.00526 0.00000 + 28 3PY 0.01052 0.00526 0.00526 0.00000 + 29 3PZ 0.01052 0.00526 0.00526 0.00000 + 30 5 H 1S 0.74572 0.37286 0.37286 0.00000 + 31 2S 0.18651 0.09326 0.09326 0.00000 + 32 3PX 0.01052 0.00526 0.00526 0.00000 + 33 3PY 0.01052 0.00526 0.00526 0.00000 + 34 3PZ 0.01052 0.00526 0.00526 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.484938 0.414982 0.414982 0.414982 0.414982 + 2 H 0.414982 0.615549 -0.022249 -0.022249 -0.022249 + 3 H 0.414982 -0.022249 0.615549 -0.022249 -0.022249 + 4 H 0.414982 -0.022249 -0.022249 0.615549 -0.022249 + 5 H 0.414982 -0.022249 -0.022249 -0.022249 0.615549 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.144867 0.000000 + 2 H 0.036217 0.000000 + 3 H 0.036217 0.000000 + 4 H 0.036217 0.000000 + 5 H 0.036217 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 35.6813 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3627 YY= -8.3627 ZZ= -8.3627 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.6372 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.1866 YYYY= -16.1866 ZZZZ= -16.1866 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.8937 XXZZ= -4.8937 YYZZ= -4.8937 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.341257317792D+01 E-N=-1.197462982158D+02 KE= 4.009294573940D+01 + Symmetry A KE= 3.449025812066D+01 + Symmetry B1 KE= 1.867562539580D+00 + Symmetry B2 KE= 1.867562539580D+00 + Symmetry B3 KE= 1.867562539580D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.217067 16.026483 + 2 (A1)--O -0.941242 1.218646 + 3 (T2)--O -0.542099 0.933781 + 4 (T2)--O -0.542099 0.933781 + 5 (T2)--O -0.542099 0.933781 + 6 (A1)--V 0.192792 0.611752 + 7 (T2)--V 0.273734 0.576193 + 8 (T2)--V 0.273734 0.576193 + 9 (T2)--V 0.273734 0.576193 + 10 (T2)--V 0.589571 1.110421 + 11 (T2)--V 0.589571 1.110421 + 12 (T2)--V 0.589571 1.110421 + 13 (T2)--V 0.888237 2.100534 + 14 (T2)--V 0.888237 2.100534 + 15 (T2)--V 0.888237 2.100534 + 16 (A1)--V 0.931429 2.200191 + 17 (E)--V 1.131269 1.626572 + 18 (E)--V 1.131269 1.626572 + 19 (A1)--V 1.256129 1.859007 + 20 (T1)--V 1.684370 2.035293 + 21 (T1)--V 1.684370 2.035293 + 22 (T1)--V 1.684370 2.035293 + 23 (T2)--V 1.891658 2.431391 + 24 (T2)--V 1.891658 2.431391 + 25 (T2)--V 1.891658 2.431391 + 26 (T2)--V 2.209419 2.667012 + 27 (T2)--V 2.209419 2.667012 + 28 (T2)--V 2.209419 2.667012 + 29 (E)--V 2.540292 2.987940 + 30 (E)--V 2.540292 2.987940 + 31 (A1)--V 2.743280 4.041853 + 32 (T2)--V 2.790175 4.415966 + 33 (T2)--V 2.790175 4.415966 + 34 (T2)--V 2.790175 4.415966 + Total kinetic energy from orbitals= 4.009294573940D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:49:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1 + .09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063, + 1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Re + vD.01\State=1-A1\HF=-40.1987089\MP2=-40.3600213\MP3=-40.3803083\PUHF=- + 40.1987089\PMP2-0=-40.3600213\MP4SDQ=-40.3831234\CCSD=-40.3835486\CCSD + (T)=-40.3872655\RMSD=4.481e-09\PG=TD [O(C1),4C3(H1)]\\@ + + + HO! SUCH BUGS AND GOBLINS IN MY LIFE! + + -- HAMLET, ACT 5, SCENE 2 + Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:49:28 2019. diff --git a/Ref/Molecules/g09/VDZ/CH4.xyz b/Ref/Molecules/g09/VDZ/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/Ref/Molecules/g09/CH4O.inp b/Ref/Molecules/g09/VDZ/CH4O.inp similarity index 87% rename from Ref/Molecules/g09/CH4O.inp rename to Ref/Molecules/g09/VDZ/CH4O.inp index 49b2c0b..645901b 100644 --- a/Ref/Molecules/g09/CH4O.inp +++ b/Ref/Molecules/g09/VDZ/CH4O.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/CH4O.out b/Ref/Molecules/g09/VDZ/CH4O.out new file mode 100644 index 0000000..f10533a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH4O.out @@ -0,0 +1,2230 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4O.inp + Output=CH4O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39855.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39856. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:49:28 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + There are 35 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 33 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15 + Leave Link 302 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.211863490677 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1590936. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745 + LenX= 32814745 LenY= 32811804 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.944392314133 + DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02 + ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 + IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.605 Goal= None Shift= 0.000 + GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.221D+00 0.779D+00 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.127D-01 0.139D+00 0.873D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.134D+00 0.878D+00 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F + DIIS: error= 7.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04 + ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 + Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00 + Gap= 0.626 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 + Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff: 0.136D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff-Com: -0.565D+00 0.144D+01 + Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff: -0.565D+00 0.144D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff-Com: 0.114D+00-0.361D+00 0.127D+01 + Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff: 0.114D+00-0.361D+00 0.127D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.61D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09 + ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08 + + SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles + NFock= 11 Conv=0.27D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1365853016D-15 + Leave Link 801 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 355488 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 3032282 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 355488 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 2854805 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00 + beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + ANorm= 0.1047289336D+01 + E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03 + Leave Link 804 at Mon Mar 25 23:49:30 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1534200. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.24183327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05. + RLE energy= -0.3341445252 + E3= -0.19584995D-01 EROMP3= -0.11540738331D+03 + E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33408293 E(Corr)= -115.38319998 + NORM(A)= 0.10458937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05. + RLE energy= -0.3367859987 + DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02 + NORM(A)= 0.10466459D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05. + RLE energy= -0.3522545957 + DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03 + NORM(A)= 0.10522270D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05. + RLE energy= -0.3716627099 + DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03 + NORM(A)= 0.10619034D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05. + RLE energy= -0.3627410226 + DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03 + NORM(A)= 0.10572617D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05. + RLE energy= -0.3635935366 + DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03 + NORM(A)= 0.10577100D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05. + RLE energy= -0.3635893325 + DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04 + NORM(A)= 0.10577110D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05. + RLE energy= -0.3635893013 + DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07 + NORM(A)= 0.10577111D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05. + RLE energy= -0.3635892485 + DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06 + NORM(A)= 0.10577116D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05. + RLE energy= -0.3635892420 + DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07 + NORM(A)= 0.10577117D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05. + RLE energy= -0.3635892613 + DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08 + NORM(A)= 0.10577118D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05. + RLE energy= -0.3635892724 + DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08 + NORM(A)= 0.10577118D+01 + CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 + Largest amplitude= 2.63D-02 + Time for triples= 14.26 seconds. + T4(CCSD)= -0.80463731D-02 + T5(CCSD)= 0.29165169D-03 + CCSD(T)= -0.11542046104D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 19.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 + Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530 + Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821 + Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759 + Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877 + Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395 + Alpha virt. eigenvalues -- 2.01049 2.13269 2.28936 2.35992 2.39750 + Alpha virt. eigenvalues -- 2.50937 2.73916 2.74622 2.77059 3.30518 + Alpha virt. eigenvalues -- 3.39843 3.43792 3.60097 4.08832 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + 1 1 C 1S -0.00001 0.99733 -0.06789 -0.17043 -0.02019 + 2 2S 0.00003 0.01782 0.13289 0.35505 0.03762 + 3 3S 0.00245 -0.00720 0.03720 0.21449 0.03697 + 4 4PX 0.00002 0.00007 0.00562 -0.01625 0.19309 + 5 4PY -0.00030 -0.00057 -0.10353 0.05495 0.19687 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00003 -0.00004 0.00859 0.00233 0.09193 + 8 5PY -0.00107 -0.00055 -0.01466 0.02926 0.07441 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00010 -0.00001 -0.01515 -0.00109 0.01931 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00014 0.00000 -0.02561 0.00175 0.01983 + 14 6D-2 -0.00005 0.00000 -0.00582 0.00353 -0.01511 + 15 2 O 1S 0.99714 -0.00007 -0.20240 0.05721 0.03869 + 16 2S 0.01573 0.00042 0.42368 -0.13024 -0.08633 + 17 3S -0.00469 -0.00058 0.41549 -0.12626 -0.17755 + 18 4PX 0.00136 -0.00002 0.05795 -0.07818 0.37930 + 19 4PY 0.00090 0.00025 0.05330 0.17300 -0.17988 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00042 -0.00029 -0.00495 -0.01364 0.19300 + 22 5PY -0.00151 -0.00062 0.03390 0.09811 -0.07913 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00007 0.00021 -0.00643 -0.00394 -0.00400 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00022 0.00015 -0.00389 -0.01375 0.01849 + 28 6D-2 -0.00008 0.00001 -0.00020 0.00401 0.00327 + 29 3 H 1S -0.00032 0.00012 0.03698 0.19442 -0.06346 + 30 2S -0.00016 0.00125 0.00594 0.03099 -0.01112 + 31 3PX -0.00007 -0.00025 0.00614 0.02450 -0.00335 + 32 3PY 0.00010 0.00014 -0.00412 -0.00471 0.00359 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S -0.00002 0.00033 0.17380 -0.15317 0.30752 + 35 2S 0.00008 0.00021 0.00604 -0.02078 0.06913 + 36 3PX 0.00069 -0.00008 -0.03460 0.02364 -0.03436 + 37 3PY -0.00011 0.00031 0.01390 -0.00532 0.01449 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 40 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 41 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 42 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 43 3PZ 0.00003 0.00022 -0.00610 -0.01958 -0.01316 + 44 6 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 45 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 46 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 47 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 48 3PZ -0.00003 -0.00022 0.00610 0.01958 0.01316 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 0.18434 + 1 1 C 1S 0.00000 -0.00193 -0.00782 0.00000 -0.08454 + 2 2S 0.00000 0.00985 0.02451 0.00000 0.02427 + 3 3S 0.00000 -0.00652 -0.01543 0.00000 1.72890 + 4 4PX 0.00000 0.25138 -0.30690 0.00000 0.03370 + 5 4PY 0.00000 -0.28271 -0.11657 0.00000 0.14411 + 6 4PZ 0.36566 0.00000 0.00000 -0.23762 0.00000 + 7 5PX 0.00000 0.13189 -0.11533 0.00000 0.11294 + 8 5PY 0.00000 -0.10478 -0.00903 0.00000 0.34344 + 9 5PZ 0.15408 0.00000 0.00000 -0.08154 0.00000 + 10 6D 0 0.00000 -0.01077 -0.02113 0.00000 0.00157 + 11 6D+1 0.01797 0.00000 0.00000 -0.01418 0.00000 + 12 6D-1 -0.00506 0.00000 0.00000 -0.04073 0.00000 + 13 6D+2 0.00000 -0.03919 0.00337 0.00000 -0.00541 + 14 6D-2 0.00000 -0.00260 -0.03169 0.00000 0.00013 + 15 2 O 1S 0.00000 0.02706 0.04578 0.00000 -0.04572 + 16 2S 0.00000 -0.06051 -0.10059 0.00000 0.05649 + 17 3S 0.00000 -0.10928 -0.21488 0.00000 0.47787 + 18 4PX 0.00000 0.11404 0.34832 0.00000 0.12391 + 19 4PY 0.00000 0.39761 0.19034 0.00000 -0.04941 + 20 4PZ 0.34338 0.00000 0.00000 0.53538 0.00000 + 21 5PX 0.00000 0.09475 0.24038 0.00000 0.23844 + 22 5PY 0.00000 0.25675 0.16957 0.00000 -0.18127 + 23 5PZ 0.23539 0.00000 0.00000 0.43458 0.00000 + 24 6D 0 0.00000 -0.00761 -0.01114 0.00000 -0.00576 + 25 6D+1 0.00792 0.00000 0.00000 0.01117 0.00000 + 26 6D-1 0.01354 0.00000 0.00000 0.00430 0.00000 + 27 6D+2 0.00000 -0.01146 0.00528 0.00000 0.00592 + 28 6D-2 0.00000 0.01719 0.00105 0.00000 -0.00145 + 29 3 H 1S 0.00000 -0.26990 0.27753 0.00000 -0.01717 + 30 2S 0.00000 -0.08840 0.12768 0.00000 -0.55034 + 31 3PX 0.00000 -0.01842 0.01221 0.00000 -0.00640 + 32 3PY 0.00000 -0.00036 -0.00978 0.00000 0.00947 + 33 3PZ 0.01131 0.00000 0.00000 -0.00874 0.00000 + 34 4 H 1S 0.00000 -0.06274 0.20075 0.00000 -0.03809 + 35 2S 0.00000 -0.05011 0.05569 0.00000 -0.85500 + 36 3PX 0.00000 0.01206 -0.01196 0.00000 0.01741 + 37 3PY 0.00000 0.01647 0.01720 0.00000 -0.00476 + 38 3PZ 0.01605 0.00000 0.00000 0.02671 0.00000 + 39 5 H 1S 0.24180 0.00708 -0.16684 -0.22863 -0.01012 + 40 2S 0.08956 -0.00138 -0.09369 -0.13180 -0.84602 + 41 3PX -0.01091 0.00599 -0.00473 0.00732 0.00280 + 42 3PY -0.00743 -0.00662 0.00106 0.00615 0.01127 + 43 3PZ -0.01011 -0.00067 0.01251 0.00587 0.01062 + 44 6 H 1S -0.24180 0.00708 -0.16684 0.22863 -0.01012 + 45 2S -0.08956 -0.00138 -0.09369 0.13180 -0.84602 + 46 3PX 0.01091 0.00599 -0.00473 -0.00732 0.00280 + 47 3PY 0.00743 -0.00662 0.00106 -0.00615 0.01127 + 48 3PZ -0.01011 0.00067 -0.01251 0.00587 -0.01062 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.22346 0.26680 0.26742 0.36530 0.62748 + 1 1 C 1S -0.08854 0.00000 -0.01242 0.04932 -0.00111 + 2 2S 0.09553 0.00000 0.01174 -0.03548 0.00198 + 3 3S 1.45544 0.00000 0.14419 -0.73631 -0.00070 + 4 4PX -0.05357 0.00000 0.31308 0.01802 -0.25009 + 5 4PY 0.00369 0.00000 -0.02148 0.19176 -0.04493 + 6 4PZ 0.00000 -0.33509 0.00000 0.00000 0.00000 + 7 5PX -0.26139 0.00000 1.37788 0.18053 1.28564 + 8 5PY 0.21461 0.00000 -0.10824 1.66111 0.08152 + 9 5PZ 0.00000 -1.38778 0.00000 0.00000 0.00000 + 10 6D 0 0.00266 0.00000 0.01403 -0.00132 -0.11828 + 11 6D+1 0.00000 -0.01741 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.01906 0.00000 0.00000 0.00000 + 13 6D+2 0.01958 0.00000 -0.00573 -0.00552 0.10125 + 14 6D-2 0.00257 0.00000 0.01148 0.00301 -0.06884 + 15 2 O 1S 0.05959 0.00000 0.01907 -0.05938 -0.01607 + 16 2S -0.05905 0.00000 -0.01760 0.04037 0.04829 + 17 3S -0.69480 0.00000 -0.23542 0.87681 0.11710 + 18 4PX -0.15665 0.00000 -0.06723 -0.08782 -0.04309 + 19 4PY -0.02872 0.00000 -0.04803 0.27619 -0.09874 + 20 4PZ 0.00000 0.05360 0.00000 0.00000 0.00000 + 21 5PX -0.31195 0.00000 -0.20951 -0.23417 -0.21616 + 22 5PY 0.01896 0.00000 -0.08477 0.81942 -0.01201 + 23 5PZ 0.00000 0.18518 0.00000 0.00000 0.00000 + 24 6D 0 0.00360 0.00000 0.00137 -0.00523 0.00252 + 25 6D+1 0.00000 0.00532 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00796 0.00000 0.00000 0.00000 + 27 6D+2 -0.01365 0.00000 -0.00226 -0.01083 -0.01651 + 28 6D-2 -0.00121 0.00000 0.00944 0.00513 0.01676 + 29 3 H 1S -0.00523 0.00000 0.04522 -0.07867 0.78784 + 30 2S -1.08297 0.00000 2.05287 0.19586 -0.03868 + 31 3PX -0.01907 0.00000 0.02337 0.00598 -0.03531 + 32 3PY -0.00528 0.00000 -0.01434 -0.00072 0.00305 + 33 3PZ 0.00000 -0.00106 0.00000 0.00000 0.00000 + 34 4 H 1S 0.06154 0.00000 -0.00419 -0.00052 -0.12813 + 35 2S 1.15364 0.00000 0.15253 0.88841 -0.13665 + 36 3PX -0.02813 0.00000 -0.00938 -0.00442 -0.02999 + 37 3PY -0.00188 0.00000 0.00524 0.00154 0.06571 + 38 3PZ 0.00000 0.00889 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00042 0.00632 -0.01630 -0.09229 -0.39507 + 40 2S -0.59816 1.84343 -1.05351 -0.34506 0.03363 + 41 3PX 0.00932 -0.00876 0.00722 0.00086 0.04028 + 42 3PY -0.00633 -0.01338 0.00473 0.01065 -0.00505 + 43 3PZ 0.00733 -0.01917 0.01042 -0.00450 -0.03476 + 44 6 H 1S 0.00042 -0.00632 -0.01630 -0.09229 -0.39507 + 45 2S -0.59816 -1.84343 -1.05351 -0.34506 0.03363 + 46 3PX 0.00932 0.00876 0.00722 0.00086 0.04028 + 47 3PY -0.00633 0.01338 0.00473 0.01065 -0.00505 + 48 3PZ -0.00733 -0.01917 -0.01042 0.00450 0.03476 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.64360 0.72895 0.80368 0.85821 0.89621 + 1 1 C 1S 0.00000 -0.03767 -0.00201 0.00000 -0.01989 + 2 2S 0.00000 0.45838 -0.00895 0.00000 0.26193 + 3 3S 0.00000 -0.26429 0.05714 0.00000 -0.41662 + 4 4PX 0.00000 0.16836 -0.51245 0.00000 -0.66406 + 5 4PY 0.00000 -0.89336 -0.30773 0.00000 0.06907 + 6 4PZ -0.23934 0.00000 0.00000 -0.86519 0.00000 + 7 5PX 0.00000 -0.43724 1.32291 0.00000 1.32813 + 8 5PY 0.00000 1.19788 0.39817 0.00000 -0.11404 + 9 5PZ 1.35852 0.00000 0.00000 1.86029 0.00000 + 10 6D 0 0.00000 0.06799 0.14084 0.00000 0.17109 + 11 6D+1 -0.14795 0.00000 0.00000 0.22927 0.00000 + 12 6D-1 -0.05459 0.00000 0.00000 0.24944 0.00000 + 13 6D+2 0.00000 0.11754 0.04070 0.00000 -0.21504 + 14 6D-2 0.00000 -0.02551 0.22428 0.00000 0.05699 + 15 2 O 1S 0.00000 0.01007 0.02390 0.00000 -0.01245 + 16 2S 0.00000 -0.17376 -0.13842 0.00000 0.09700 + 17 3S 0.00000 0.63110 0.31820 0.00000 -0.21561 + 18 4PX 0.00000 0.03796 -0.21616 0.00000 0.27264 + 19 4PY 0.00000 -0.28988 -0.09981 0.00000 -0.04400 + 20 4PZ -0.17394 0.00000 0.00000 0.01130 0.00000 + 21 5PX 0.00000 0.21692 -0.26468 0.00000 -0.11600 + 22 5PY 0.00000 -0.00176 0.18745 0.00000 -0.12866 + 23 5PZ -0.23657 0.00000 0.00000 -0.14800 0.00000 + 24 6D 0 0.00000 -0.03289 -0.05686 0.00000 0.04098 + 25 6D+1 -0.00970 0.00000 0.00000 -0.00186 0.00000 + 26 6D-1 0.00970 0.00000 0.00000 -0.02662 0.00000 + 27 6D+2 0.00000 -0.07626 0.02826 0.00000 -0.04610 + 28 6D-2 0.00000 0.00288 -0.06116 0.00000 0.02504 + 29 3 H 1S 0.00000 -0.13173 -0.05575 0.00000 -0.41935 + 30 2S 0.00000 -0.28546 1.01287 0.00000 1.53504 + 31 3PX 0.00000 -0.04941 0.10111 0.00000 0.27088 + 32 3PY 0.00000 -0.01874 -0.11362 0.00000 -0.07255 + 33 3PZ 0.06585 0.00000 0.00000 -0.06212 0.00000 + 34 4 H 1S 0.00000 -0.38046 0.87503 0.00000 -0.61860 + 35 2S 0.00000 0.41915 -0.65712 0.00000 0.41093 + 36 3PX 0.00000 -0.04521 0.17487 0.00000 -0.20159 + 37 3PY 0.00000 -0.10961 -0.10091 0.00000 0.06816 + 38 3PZ -0.01118 0.00000 0.00000 0.02372 0.00000 + 39 5 H 1S -0.69238 -0.11500 0.12267 0.25261 -0.02490 + 40 2S -0.04337 0.01005 -0.61166 -1.51673 -0.47232 + 41 3PX -0.03944 0.01323 0.04244 0.12550 -0.03661 + 42 3PY -0.01328 -0.05580 0.05026 0.11827 0.02228 + 43 3PZ -0.00032 0.01915 0.10163 0.16991 0.05683 + 44 6 H 1S 0.69238 -0.11500 0.12267 -0.25261 -0.02490 + 45 2S 0.04337 0.01005 -0.61166 1.51673 -0.47232 + 46 3PX 0.03944 0.01323 0.04244 -0.12550 -0.03661 + 47 3PY 0.01328 -0.05580 0.05026 -0.11827 0.02228 + 48 3PZ -0.00032 -0.01915 -0.10163 0.16991 -0.05683 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.89880 1.11495 1.14936 1.16759 1.27519 + 1 1 C 1S 0.08492 -0.00406 0.00000 -0.09358 -0.01833 + 2 2S -0.66404 -0.10493 0.00000 -1.61326 -0.30941 + 3 3S 0.84568 0.03712 0.00000 4.65197 -0.37221 + 4 4PX -0.09790 -0.09212 0.00000 -0.02015 0.10097 + 5 4PY -0.18167 0.10856 0.00000 -0.25954 0.23763 + 6 4PZ 0.00000 0.00000 0.01461 0.00000 0.00000 + 7 5PX 0.13924 0.13756 0.00000 0.04250 -0.33256 + 8 5PY 0.42481 -0.02377 0.00000 0.37115 0.85985 + 9 5PZ 0.00000 0.00000 -0.10465 0.00000 0.00000 + 10 6D 0 0.12131 0.24888 0.00000 -0.01863 0.18879 + 11 6D+1 0.00000 0.00000 -0.32100 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.29823 0.00000 0.00000 + 13 6D+2 0.06407 -0.02935 0.00000 -0.03350 0.37988 + 14 6D-2 0.01138 -0.26713 0.00000 -0.13644 0.08460 + 15 2 O 1S -0.03555 -0.02311 0.00000 0.05048 -0.04564 + 16 2S 0.17863 -0.00304 0.00000 -0.27634 0.26058 + 17 3S 0.02528 0.49394 0.00000 -0.47649 0.14395 + 18 4PX 0.09233 -0.53013 0.00000 0.14715 0.02575 + 19 4PY 0.11862 -0.15124 0.00000 0.00326 -0.72628 + 20 4PZ 0.00000 0.00000 0.55844 0.00000 0.00000 + 21 5PX 0.01990 0.79410 0.00000 -0.32157 -0.26927 + 22 5PY 0.11259 0.09652 0.00000 -0.59881 1.63611 + 23 5PZ 0.00000 0.00000 -0.45633 0.00000 0.00000 + 24 6D 0 0.02279 -0.00057 0.00000 0.01716 0.02936 + 25 6D+1 0.00000 0.00000 -0.01292 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.02803 0.00000 0.00000 + 27 6D+2 -0.02576 0.02290 0.00000 0.03162 0.00424 + 28 6D-2 0.02073 0.00984 0.00000 0.02439 0.00362 + 29 3 H 1S 0.50816 -0.01372 0.00000 -0.56510 -0.18627 + 30 2S -0.33387 0.17166 0.00000 -0.80081 -0.25450 + 31 3PX -0.14470 0.09014 0.00000 -0.06021 -0.05743 + 32 3PY 0.01852 0.25249 0.00000 0.05392 -0.13952 + 33 3PZ 0.00000 0.00000 0.22769 0.00000 0.00000 + 34 4 H 1S -0.41533 -0.28692 0.00000 0.16567 0.03176 + 35 2S 0.53829 -0.32890 0.00000 -0.24518 0.84594 + 36 3PX -0.10861 0.28503 0.00000 0.02915 -0.20098 + 37 3PY 0.02285 0.00259 0.00000 0.23178 0.11045 + 38 3PZ 0.00000 0.00000 -0.00462 0.00000 0.00000 + 39 5 H 1S 0.62290 -0.05587 0.05523 -0.50101 -0.07688 + 40 2S -0.74482 -0.03939 0.07473 -0.79670 -0.10026 + 41 3PX 0.08482 -0.12184 -0.16400 0.00129 -0.00729 + 42 3PY 0.03136 -0.12689 0.23368 0.07350 -0.02234 + 43 3PZ 0.18718 0.13451 -0.02114 0.06445 -0.01550 + 44 6 H 1S 0.62290 -0.05587 -0.05523 -0.50101 -0.07688 + 45 2S -0.74482 -0.03939 -0.07473 -0.79670 -0.10026 + 46 3PX 0.08482 -0.12184 0.16400 0.00129 -0.00729 + 47 3PY 0.03136 -0.12689 -0.23368 0.07350 -0.02234 + 48 3PZ -0.18718 -0.13451 -0.02114 -0.06445 0.01550 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.32914 1.45143 1.59358 1.65877 1.67611 + 1 1 C 1S 0.00000 -0.04162 0.00000 0.01731 0.00000 + 2 2S 0.00000 -0.76738 0.00000 0.38677 0.00000 + 3 3S 0.00000 1.92637 0.00000 -0.52752 0.00000 + 4 4PX 0.00000 -0.08851 0.00000 0.01330 0.00000 + 5 4PY 0.00000 0.15888 0.00000 -0.15309 0.00000 + 6 4PZ 0.10886 0.00000 0.01202 0.00000 -0.00437 + 7 5PX 0.00000 -0.32330 0.00000 -0.27360 0.00000 + 8 5PY 0.00000 -0.33101 0.00000 -0.29772 0.00000 + 9 5PZ -0.65506 0.00000 0.47741 0.00000 0.00981 + 10 6D 0 0.00000 -0.04811 0.00000 -0.19927 0.00000 + 11 6D+1 -0.11324 0.00000 0.22127 0.00000 -0.00682 + 12 6D-1 0.44929 0.00000 -0.02646 0.00000 -0.00020 + 13 6D+2 0.00000 -0.07128 0.00000 -0.05581 0.00000 + 14 6D-2 0.00000 0.50930 0.00000 -0.03166 0.00000 + 15 2 O 1S 0.00000 -0.01868 0.00000 0.00382 0.00000 + 16 2S 0.00000 0.07595 0.00000 -0.16029 0.00000 + 17 3S 0.00000 0.00754 0.00000 0.31231 0.00000 + 18 4PX 0.00000 -0.41115 0.00000 -0.23450 0.00000 + 19 4PY 0.00000 0.05441 0.00000 -0.09609 0.00000 + 20 4PZ -0.72566 0.00000 0.22599 0.00000 -0.00305 + 21 5PX 0.00000 1.49739 0.00000 0.65965 0.00000 + 22 5PY 0.00000 -0.39173 0.00000 -0.49659 0.00000 + 23 5PZ 1.00055 0.00000 -0.80197 0.00000 0.01685 + 24 6D 0 0.00000 0.06502 0.00000 -0.01181 0.00000 + 25 6D+1 0.01537 0.00000 0.15108 0.00000 -0.00924 + 26 6D-1 -0.08057 0.00000 -0.01007 0.00000 0.00217 + 27 6D+2 0.00000 -0.02542 0.00000 -0.00851 0.00000 + 28 6D-2 0.00000 -0.08602 0.00000 0.08330 0.00000 + 29 3 H 1S 0.00000 -0.20865 0.00000 -0.01522 0.00000 + 30 2S 0.00000 -0.24940 0.00000 0.03263 0.00000 + 31 3PX 0.00000 -0.02816 0.00000 -0.16535 0.00000 + 32 3PY 0.00000 -0.10331 0.00000 -0.39180 0.00000 + 33 3PZ 0.08341 0.00000 0.10833 0.00000 0.58836 + 34 4 H 1S 0.00000 -0.84795 0.00000 -0.45647 0.00000 + 35 2S 0.00000 -0.35925 0.00000 -0.14435 0.00000 + 36 3PX 0.00000 0.07574 0.00000 0.34378 0.00000 + 37 3PY 0.00000 -0.42903 0.00000 0.56887 0.00000 + 38 3PZ 0.25720 0.00000 0.95644 0.00000 -0.03451 + 39 5 H 1S 0.01396 -0.28073 -0.18141 0.21893 -0.00171 + 40 2S 0.24476 -0.14812 -0.16863 0.15262 -0.00302 + 41 3PX -0.07420 0.11695 0.00712 -0.18492 0.52311 + 42 3PY 0.12365 0.03674 -0.11197 0.33492 0.04842 + 43 3PZ -0.03354 -0.06028 0.03673 -0.04160 -0.31042 + 44 6 H 1S -0.01396 -0.28073 0.18141 0.21893 0.00171 + 45 2S -0.24476 -0.14812 0.16863 0.15262 0.00302 + 46 3PX 0.07420 0.11695 -0.00712 -0.18492 -0.52311 + 47 3PY -0.12365 0.03674 0.11197 0.33492 -0.04842 + 48 3PZ -0.03354 0.06028 0.03673 0.04160 -0.31042 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.86375 1.90389 1.93416 1.94395 2.01049 + 1 1 C 1S 0.00000 0.00829 0.02052 0.00000 0.03621 + 2 2S 0.00000 -0.07571 0.00529 0.00000 0.33196 + 3 3S 0.00000 -0.03677 -0.46937 0.00000 -1.47114 + 4 4PX 0.00000 -0.08059 0.07269 0.00000 -0.10623 + 5 4PY 0.00000 0.09168 0.16635 0.00000 0.09785 + 6 4PZ -0.04964 0.00000 0.00000 -0.15477 0.00000 + 7 5PX 0.00000 1.02939 -0.74106 0.00000 -0.38278 + 8 5PY 0.00000 0.70771 0.96182 0.00000 0.34172 + 9 5PZ 1.14932 0.00000 0.00000 0.31143 0.00000 + 10 6D 0 0.00000 0.60024 -0.02529 0.00000 0.57191 + 11 6D+1 0.33843 0.00000 0.00000 0.48562 0.00000 + 12 6D-1 -0.14710 0.00000 0.00000 0.76788 0.00000 + 13 6D+2 0.00000 0.09907 0.80178 0.00000 0.20615 + 14 6D-2 0.00000 0.15727 -0.18793 0.00000 0.46530 + 15 2 O 1S 0.00000 -0.02156 -0.04131 0.00000 -0.01603 + 16 2S 0.00000 -0.08929 -0.30777 0.00000 -0.95197 + 17 3S 0.00000 0.69833 1.49697 0.00000 2.15070 + 18 4PX 0.00000 0.14543 -0.05561 0.00000 0.15920 + 19 4PY 0.00000 0.34978 0.39703 0.00000 -0.02876 + 20 4PZ 0.08229 0.00000 0.00000 0.16718 0.00000 + 21 5PX 0.00000 -0.36278 0.44566 0.00000 0.46449 + 22 5PY 0.00000 -0.01548 0.06515 0.00000 0.36670 + 23 5PZ -0.43418 0.00000 0.00000 0.05412 0.00000 + 24 6D 0 0.00000 0.01501 0.01521 0.00000 0.13816 + 25 6D+1 0.03415 0.00000 0.00000 -0.01230 0.00000 + 26 6D-1 0.09778 0.00000 0.00000 -0.15197 0.00000 + 27 6D+2 0.00000 0.00534 0.03478 0.00000 0.02014 + 28 6D-2 0.00000 0.00191 0.05944 0.00000 -0.02504 + 29 3 H 1S 0.00000 0.47816 -0.67176 0.00000 0.28081 + 30 2S 0.00000 0.17763 -0.06734 0.00000 -0.16495 + 31 3PX 0.00000 -0.34997 0.24054 0.00000 0.02153 + 32 3PY 0.00000 -0.43972 -0.35996 0.00000 0.52308 + 33 3PZ -0.48016 0.00000 0.00000 0.05065 0.00000 + 34 4 H 1S 0.00000 0.08073 -0.38961 0.00000 -0.55338 + 35 2S 0.00000 -0.07748 0.09124 0.00000 -0.07559 + 36 3PX 0.00000 0.01752 0.19045 0.00000 0.36087 + 37 3PY 0.00000 -0.06273 0.11823 0.00000 0.22271 + 38 3PZ 0.08725 0.00000 0.00000 -0.26692 0.00000 + 39 5 H 1S -0.39782 -0.45228 0.09787 -0.53843 -0.00252 + 40 2S -0.31408 -0.13504 0.00367 0.19469 0.28706 + 41 3PX -0.02798 -0.34167 0.19103 -0.08062 0.26366 + 42 3PY 0.47752 -0.17291 -0.23948 -0.39292 0.04561 + 43 3PZ -0.43883 0.00535 0.04139 -0.13552 -0.22269 + 44 6 H 1S 0.39782 -0.45228 0.09787 0.53843 -0.00252 + 45 2S 0.31408 -0.13504 0.00367 -0.19469 0.28706 + 46 3PX 0.02798 -0.34167 0.19103 0.08062 0.26366 + 47 3PY -0.47752 -0.17291 -0.23948 0.39292 0.04561 + 48 3PZ -0.43883 -0.00535 -0.04139 -0.13552 0.22269 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 2.13269 2.28936 2.35992 2.39750 2.50937 + 1 1 C 1S 0.02634 -0.00397 0.00000 0.01162 -0.00748 + 2 2S 0.04795 0.09582 0.00000 0.36693 -0.12046 + 3 3S -1.39412 -0.16056 0.00000 -0.76014 0.30046 + 4 4PX 0.04907 -0.02702 0.00000 0.01829 0.27410 + 5 4PY 0.32806 0.28930 0.00000 0.36105 0.07650 + 6 4PZ 0.00000 0.00000 -0.14175 0.00000 0.00000 + 7 5PX 0.63332 -0.16865 0.00000 0.24710 0.47390 + 8 5PY 0.22843 0.52439 0.00000 0.70197 -0.16406 + 9 5PZ 0.00000 0.00000 -0.66147 0.00000 0.00000 + 10 6D 0 0.25696 0.16636 0.00000 -0.65086 -0.22854 + 11 6D+1 0.00000 0.00000 0.93958 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.47468 0.00000 0.00000 + 13 6D+2 0.41429 -0.73760 0.00000 -0.01117 0.16135 + 14 6D-2 -0.44569 -0.42879 0.00000 0.43291 0.46781 + 15 2 O 1S -0.01266 -0.00375 0.00000 0.00734 -0.03201 + 16 2S -0.94041 -0.34690 0.00000 -1.14089 0.43934 + 17 3S 1.86805 0.89167 0.00000 1.62051 0.44025 + 18 4PX 0.08291 0.23327 0.00000 -0.10040 0.67039 + 19 4PY -0.07569 -0.33849 0.00000 -0.17539 -0.16678 + 20 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000 + 21 5PX -0.12815 -0.05176 0.00000 0.14349 0.18156 + 22 5PY 1.07344 0.36544 0.00000 0.52858 -0.16534 + 23 5PZ 0.00000 0.00000 0.22306 0.00000 0.00000 + 24 6D 0 0.12588 0.07117 0.00000 0.04236 0.10719 + 25 6D+1 0.00000 0.00000 0.08601 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.14360 0.00000 0.00000 + 27 6D+2 0.02014 -0.00943 0.00000 0.04365 -0.09935 + 28 6D-2 0.02023 0.10926 0.00000 -0.12123 -0.02546 + 29 3 H 1S 0.12631 0.10845 0.00000 -0.01345 0.18808 + 30 2S 0.54470 -0.18923 0.00000 0.12977 0.30564 + 31 3PX 0.05381 -0.27449 0.00000 -0.20010 0.31822 + 32 3PY -0.13643 -0.64587 0.00000 0.03717 0.16683 + 33 3PZ 0.00000 0.00000 0.94426 0.00000 0.00000 + 34 4 H 1S -0.14617 -0.12032 0.00000 -0.20656 -0.54831 + 35 2S -0.03375 -0.02197 0.00000 0.12628 -0.40678 + 36 3PX -0.11912 0.41293 0.00000 -0.26198 1.08463 + 37 3PY -0.67690 -0.20840 0.00000 0.09692 -0.34550 + 38 3PZ 0.00000 0.00000 -0.13751 0.00000 0.00000 + 39 5 H 1S 0.08411 -0.01276 0.01257 0.02934 -0.16387 + 40 2S -0.08743 -0.05316 0.32801 -0.14939 -0.13432 + 41 3PX -0.15101 0.50630 -0.49743 -0.22972 -0.25845 + 42 3PY 0.47554 -0.23849 0.25423 -0.38292 0.00104 + 43 3PZ 0.00090 0.00797 0.10132 0.53408 0.32305 + 44 6 H 1S 0.08411 -0.01276 -0.01257 0.02934 -0.16387 + 45 2S -0.08743 -0.05316 -0.32801 -0.14939 -0.13432 + 46 3PX -0.15101 0.50630 0.49743 -0.22972 -0.25845 + 47 3PY 0.47554 -0.23849 -0.25423 -0.38292 0.00104 + 48 3PZ -0.00090 -0.00797 0.10132 -0.53408 -0.32305 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.73916 2.74622 2.77059 3.30518 3.39843 + 1 1 C 1S 0.00000 -0.05277 0.01042 0.00000 0.00000 + 2 2S 0.00000 1.14991 -0.30746 0.00000 0.00000 + 3 3S 0.00000 1.83518 -0.38877 0.00000 0.00000 + 4 4PX 0.00000 0.31176 1.29548 0.00000 0.00000 + 5 4PY 0.00000 0.58774 -0.16429 0.00000 0.00000 + 6 4PZ 1.32565 0.00000 0.00000 -0.05830 0.24901 + 7 5PX 0.00000 0.18905 0.98408 0.00000 0.00000 + 8 5PY 0.00000 0.22587 -0.05534 0.00000 0.00000 + 9 5PZ 1.06944 0.00000 0.00000 -0.25041 0.04203 + 10 6D 0 0.00000 0.65605 0.82175 0.00000 0.00000 + 11 6D+1 1.03864 0.00000 0.00000 -0.27941 0.19510 + 12 6D-1 0.78595 0.00000 0.00000 0.35123 0.67323 + 13 6D+2 0.00000 0.35711 -0.85041 0.00000 0.00000 + 14 6D-2 0.00000 0.18869 0.59426 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00035 0.01258 0.00000 0.00000 + 16 2S 0.00000 0.40636 -0.12376 0.00000 0.00000 + 17 3S 0.00000 -0.60566 -0.20549 0.00000 0.00000 + 18 4PX 0.00000 -0.03629 -0.13536 0.00000 0.00000 + 19 4PY 0.00000 0.22538 0.00322 0.00000 0.00000 + 20 4PZ 0.05882 0.00000 0.00000 -0.04198 -0.00957 + 21 5PX 0.00000 -0.09877 -0.15427 0.00000 0.00000 + 22 5PY 0.00000 -0.26626 -0.10098 0.00000 0.00000 + 23 5PZ -0.07412 0.00000 0.00000 0.37183 0.07538 + 24 6D 0 0.00000 -0.03870 0.07596 0.00000 0.00000 + 25 6D+1 0.10743 0.00000 0.00000 0.91594 -0.49561 + 26 6D-1 -0.13599 0.00000 0.00000 0.46151 0.90713 + 27 6D+2 0.00000 -0.03860 -0.02330 0.00000 0.00000 + 28 6D-2 0.00000 -0.01880 -0.08921 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.40789 1.62203 0.00000 0.00000 + 30 2S 0.00000 -0.21846 0.77082 0.00000 0.00000 + 31 3PX 0.00000 -0.48186 1.43342 0.00000 0.00000 + 32 3PY 0.00000 0.18095 -0.51096 0.00000 0.00000 + 33 3PZ -0.00645 0.00000 0.00000 -0.12011 -0.02122 + 34 4 H 1S 0.00000 0.10348 0.18208 0.00000 0.00000 + 35 2S 0.00000 0.06586 -0.00435 0.00000 0.00000 + 36 3PX 0.00000 -0.08205 -0.24593 0.00000 0.00000 + 37 3PY 0.00000 0.09835 0.19140 0.00000 0.00000 + 38 3PZ -0.13511 0.00000 0.00000 -0.43096 0.29123 + 39 5 H 1S -1.22989 -0.97099 -0.46111 0.06365 -0.34305 + 40 2S -0.64092 -0.44700 -0.23735 0.09935 -0.02157 + 41 3PX 0.49593 0.48920 0.18770 0.07941 0.15653 + 42 3PY 0.49150 0.50155 0.13582 -0.15144 -0.07273 + 43 3PZ 0.91338 0.78478 0.29707 -0.00599 0.24758 + 44 6 H 1S 1.22989 -0.97099 -0.46111 -0.06365 0.34305 + 45 2S 0.64092 -0.44700 -0.23735 -0.09935 0.02157 + 46 3PX -0.49593 0.48920 0.18770 -0.07941 -0.15653 + 47 3PY -0.49150 0.50155 0.13582 0.15144 0.07273 + 48 3PZ 0.91338 -0.78478 -0.29707 -0.00599 0.24758 + 46 47 48 + V V V + Eigenvalues -- 3.43792 3.60097 4.08832 + 1 1 C 1S 0.02292 0.04362 0.00774 + 2 2S -0.23316 -0.15659 -0.01992 + 3 3S -0.59941 -0.73596 0.02570 + 4 4PX 0.13723 -0.05735 -0.03638 + 5 4PY 0.41697 0.42179 0.07942 + 6 4PZ 0.00000 0.00000 0.00000 + 7 5PX 0.07312 -0.12483 0.04699 + 8 5PY 0.26749 0.45275 0.15457 + 9 5PZ 0.00000 0.00000 0.00000 + 10 6D 0 0.28386 0.24325 -0.04163 + 11 6D+1 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 + 13 6D+2 0.18967 0.41588 0.18349 + 14 6D-2 0.50313 -0.39281 0.06787 + 15 2 O 1S -0.03133 -0.03047 0.03628 + 16 2S -0.47905 -0.37811 0.04774 + 17 3S 1.34747 1.22299 -1.28751 + 18 4PX 0.05424 0.07444 -0.37001 + 19 4PY -0.05876 0.01435 0.12975 + 20 4PZ 0.00000 0.00000 0.00000 + 21 5PX 0.42644 -0.11658 -1.03171 + 22 5PY 0.66051 0.55456 0.46844 + 23 5PZ 0.00000 0.00000 0.00000 + 24 6D 0 -0.81017 -0.45534 0.57804 + 25 6D+1 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 + 27 6D+2 -0.09418 -0.77608 -0.94033 + 28 6D-2 0.64391 -0.66406 0.63558 + 29 3 H 1S 0.27246 -0.16951 -0.10616 + 30 2S 0.11412 -0.04300 -0.08120 + 31 3PX 0.24193 -0.13855 -0.06987 + 32 3PY 0.11575 -0.09974 0.13722 + 33 3PZ 0.00000 0.00000 0.00000 + 34 4 H 1S -0.44327 -0.13436 1.61759 + 35 2S 0.01952 0.12916 0.33230 + 36 3PX 0.06598 0.19185 -1.03591 + 37 3PY -0.35869 0.25753 0.31741 + 38 3PZ 0.00000 0.00000 0.00000 + 39 5 H 1S -0.14385 0.08616 -0.01014 + 40 2S 0.00199 0.04827 -0.04484 + 41 3PX 0.01126 0.03823 -0.05171 + 42 3PY 0.02084 0.04748 -0.04892 + 43 3PZ 0.11240 -0.11294 0.03458 + 44 6 H 1S -0.14385 0.08616 -0.01014 + 45 2S 0.00199 0.04827 -0.04484 + 46 3PX 0.01126 0.03823 -0.05171 + 47 3PY 0.02084 0.04748 -0.04892 + 48 3PZ -0.11240 0.11294 -0.03458 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02879 + 2 2S -0.05273 0.14615 + 3 3S -0.04687 0.08192 0.04910 + 4 4PX 0.00047 -0.00280 0.00696 0.19496 + 5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651 + 8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734 + 14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225 + 15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843 + 16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919 + 17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896 + 18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847 + 19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705 + 22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591 + 28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410 + 29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831 + 30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900 + 31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384 + 32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847 + 35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952 + 36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390 + 37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 40 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430 + 44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 45 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430 + 6 7 8 9 10 + 6 4PZ 0.19017 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 -0.00599 0.01767 + 9 5PZ 0.07571 0.00000 0.00000 0.03039 + 10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117 + 11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000 + 12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000 + 13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112 + 14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049 + 15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259 + 16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516 + 17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387 + 18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206 + 19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277 + 20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000 + 21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228 + 22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850 + 23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000 + 24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034 + 25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000 + 26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000 + 27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044 + 28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015 + 29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496 + 30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209 + 31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024 + 32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035 + 33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000 + 34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009 + 35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063 + 36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004 + 37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047 + 38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000 + 39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551 + 40 2S 0.06407 0.01397 0.00433 0.02455 0.00261 + 41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007 + 42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014 + 43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040 + 44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551 + 45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261 + 46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007 + 47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014 + 48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00052 + 12 6D-1 0.00049 0.00168 + 13 6D+2 0.00000 0.00000 0.00260 + 14 6D-2 0.00000 0.00000 -0.00015 0.00129 + 15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286 + 16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711 + 17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566 + 18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886 + 19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252 + 20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084 + 22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890 + 23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027 + 25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000 + 26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087 + 28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083 + 29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627 + 30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343 + 31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002 + 32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035 + 33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458 + 35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153 + 36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749 + 37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143 + 38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125 + 40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221 + 41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009 + 42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063 + 43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019 + 44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125 + 45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221 + 46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009 + 47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063 + 48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019 + 16 17 18 19 20 + 16 2S 0.21795 + 17 3S 0.23596 0.27824 + 18 4PX -0.03993 -0.12071 0.28768 + 19 4PY -0.02761 -0.05211 0.03298 0.25945 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455 + 21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000 + 22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350 + 24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000 + 28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000 + 29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000 + 30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000 + 31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000 + 32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000 + 35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000 + 36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000 + 37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981 + 39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937 + 40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981 + 41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017 + 42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075 + 43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033 + 44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937 + 45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981 + 46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017 + 47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075 + 48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033 + 21 22 23 24 25 + 21 5PX 0.10422 + 22 5PY 0.04831 0.11171 + 23 5PZ 0.00000 0.00000 0.24427 + 24 6D 0 -0.00409 -0.00413 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019 + 26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016 + 27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000 + 28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000 + 29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000 + 30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000 + 31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000 + 32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001 + 34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000 + 35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000 + 36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000 + 37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000 + 38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043 + 39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064 + 40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076 + 41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000 + 42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001 + 43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001 + 44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064 + 45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076 + 46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000 + 47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001 + 48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001 + 26 27 28 29 30 + 26 6D-1 0.00020 + 27 6D+2 0.00000 0.00071 + 28 6D-2 0.00000 -0.00019 0.00032 + 29 3 H 1S 0.00000 0.00057 -0.00378 0.19306 + 30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524 + 31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402 + 32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143 + 33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404 + 35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016 + 36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168 + 37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050 + 38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149 + 42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044 + 43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116 + 44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149 + 47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044 + 48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116 + 31 32 33 34 35 + 31 3PX 0.00114 + 32 3PY -0.00027 0.00015 + 33 3PZ 0.00000 0.00000 0.00020 + 34 4 H 1S -0.00011 -0.00083 0.00000 0.19247 + 35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086 + 36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435 + 37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133 + 38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326 + 40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321 + 41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046 + 42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052 + 43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019 + 44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326 + 45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321 + 46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046 + 47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052 + 48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019 + 36 37 38 39 40 + 36 3PX 0.00323 + 37 3PY -0.00111 0.00100 + 38 3PZ 0.00000 0.00000 0.00097 + 39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498 + 40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610 + 41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187 + 42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180 + 43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384 + 44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618 + 45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469 + 46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202 + 47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116 + 48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048 + 41 42 43 44 45 + 41 3PX 0.00037 + 42 3PY 0.00019 0.00023 + 43 3PZ 0.00035 0.00032 0.00089 + 44 6 H 1S 0.00268 0.00127 -0.00404 0.19498 + 45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610 + 46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187 + 47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180 + 48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384 + 46 47 48 + 46 3PX 0.00037 + 47 3PY 0.00019 0.00023 + 48 3PZ -0.00035 -0.00032 0.00089 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02879 + 2 2S -0.05273 0.14615 + 3 3S -0.04687 0.08192 0.04910 + 4 4PX 0.00047 -0.00280 0.00696 0.19496 + 5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651 + 8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734 + 14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225 + 15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843 + 16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919 + 17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896 + 18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847 + 19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705 + 22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591 + 28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410 + 29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831 + 30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900 + 31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384 + 32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847 + 35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952 + 36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390 + 37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 40 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430 + 44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 45 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430 + 6 7 8 9 10 + 6 4PZ 0.19017 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 -0.00599 0.01767 + 9 5PZ 0.07571 0.00000 0.00000 0.03039 + 10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117 + 11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000 + 12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000 + 13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112 + 14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049 + 15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259 + 16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516 + 17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387 + 18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206 + 19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277 + 20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000 + 21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228 + 22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850 + 23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000 + 24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034 + 25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000 + 26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000 + 27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044 + 28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015 + 29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496 + 30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209 + 31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024 + 32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035 + 33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000 + 34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009 + 35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063 + 36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004 + 37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047 + 38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000 + 39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551 + 40 2S 0.06407 0.01397 0.00433 0.02455 0.00261 + 41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007 + 42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014 + 43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040 + 44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551 + 45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261 + 46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007 + 47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014 + 48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00052 + 12 6D-1 0.00049 0.00168 + 13 6D+2 0.00000 0.00000 0.00260 + 14 6D-2 0.00000 0.00000 -0.00015 0.00129 + 15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286 + 16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711 + 17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566 + 18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886 + 19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252 + 20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084 + 22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890 + 23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027 + 25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000 + 26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087 + 28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083 + 29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627 + 30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343 + 31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002 + 32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035 + 33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458 + 35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153 + 36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749 + 37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143 + 38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125 + 40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221 + 41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009 + 42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063 + 43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019 + 44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125 + 45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221 + 46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009 + 47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063 + 48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019 + 16 17 18 19 20 + 16 2S 0.21795 + 17 3S 0.23596 0.27824 + 18 4PX -0.03993 -0.12071 0.28768 + 19 4PY -0.02761 -0.05211 0.03298 0.25945 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455 + 21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000 + 22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350 + 24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000 + 28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000 + 29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000 + 30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000 + 31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000 + 32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000 + 35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000 + 36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000 + 37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981 + 39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937 + 40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981 + 41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017 + 42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075 + 43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033 + 44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937 + 45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981 + 46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017 + 47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075 + 48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033 + 21 22 23 24 25 + 21 5PX 0.10422 + 22 5PY 0.04831 0.11171 + 23 5PZ 0.00000 0.00000 0.24427 + 24 6D 0 -0.00409 -0.00413 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019 + 26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016 + 27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000 + 28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000 + 29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000 + 30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000 + 31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000 + 32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001 + 34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000 + 35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000 + 36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000 + 37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000 + 38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043 + 39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064 + 40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076 + 41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000 + 42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001 + 43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001 + 44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064 + 45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076 + 46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000 + 47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001 + 48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001 + 26 27 28 29 30 + 26 6D-1 0.00020 + 27 6D+2 0.00000 0.00071 + 28 6D-2 0.00000 -0.00019 0.00032 + 29 3 H 1S 0.00000 0.00057 -0.00378 0.19306 + 30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524 + 31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402 + 32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143 + 33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404 + 35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016 + 36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168 + 37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050 + 38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149 + 42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044 + 43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116 + 44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149 + 47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044 + 48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116 + 31 32 33 34 35 + 31 3PX 0.00114 + 32 3PY -0.00027 0.00015 + 33 3PZ 0.00000 0.00000 0.00020 + 34 4 H 1S -0.00011 -0.00083 0.00000 0.19247 + 35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086 + 36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435 + 37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133 + 38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326 + 40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321 + 41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046 + 42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052 + 43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019 + 44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326 + 45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321 + 46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046 + 47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052 + 48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019 + 36 37 38 39 40 + 36 3PX 0.00323 + 37 3PY -0.00111 0.00100 + 38 3PZ 0.00000 0.00000 0.00097 + 39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498 + 40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610 + 41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187 + 42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180 + 43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384 + 44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618 + 45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469 + 46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202 + 47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116 + 48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048 + 41 42 43 44 45 + 41 3PX 0.00037 + 42 3PY 0.00019 0.00023 + 43 3PZ 0.00035 0.00032 0.00089 + 44 6 H 1S 0.00268 0.00127 -0.00404 0.19498 + 45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610 + 46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187 + 47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180 + 48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384 + 46 47 48 + 46 3PX 0.00037 + 47 3PY 0.00019 0.00023 + 48 3PZ -0.00035 -0.00032 0.00089 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05758 + 2 2S -0.02174 0.29230 + 3 3S -0.01684 0.13114 0.09819 + 4 4PX 0.00000 0.00000 0.00000 0.38992 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.29201 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09162 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05143 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00007 0.00059 0.00000 -0.00074 + 16 2S -0.00001 0.00069 -0.00591 0.00000 0.01242 + 17 3S -0.00013 -0.00134 -0.01245 0.00000 0.01604 + 18 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 19 4PY -0.00029 0.01689 0.00662 0.00000 0.06254 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00494 0.00000 + 22 5PY -0.00428 0.04149 0.01428 0.00000 0.07132 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00001 0.00036 0.00005 0.00000 0.00056 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00004 0.00105 0.00022 0.00000 0.00185 + 28 6D-2 0.00000 0.00000 0.00000 0.00078 0.00000 + 29 3 H 1S -0.00372 0.05094 0.03497 0.12627 0.00876 + 30 2S -0.00090 0.01288 0.00742 0.02564 0.00110 + 31 3PX -0.00091 0.00730 0.00247 0.00673 0.00135 + 32 3PY -0.00007 0.00054 0.00013 0.00129 0.00070 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00002 -0.00110 -0.00538 -0.00082 -0.00301 + 35 2S 0.00010 -0.00119 -0.00172 -0.00221 -0.00506 + 36 3PX 0.00000 -0.00010 -0.00032 0.00001 -0.00031 + 37 3PY 0.00000 0.00009 -0.00011 0.00015 0.00071 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577 + 40 2S -0.00058 0.00804 0.01226 0.00642 0.00314 + 41 3PX -0.00020 0.00161 0.00056 0.00053 0.00037 + 42 3PY -0.00014 0.00112 0.00036 0.00041 0.00045 + 43 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170 + 44 6 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577 + 45 2S -0.00058 0.00804 0.01226 0.00642 0.00314 + 46 3PX -0.00020 0.00161 0.00056 0.00053 0.00037 + 47 3PY -0.00014 0.00112 0.00036 0.00041 0.00045 + 48 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170 + 6 7 8 9 10 + 6 4PZ 0.38034 + 7 5PX 0.00000 0.07845 + 8 5PY 0.00000 0.00000 0.03534 + 9 5PZ 0.08037 0.00000 0.00000 0.06078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00233 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00051 0.00000 -0.00014 + 16 2S 0.00000 0.00000 0.00744 0.00000 0.00149 + 17 3S 0.00000 0.00000 0.01185 0.00000 0.00103 + 18 4PX 0.00000 0.00230 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.01099 0.00000 0.00349 + 20 4PZ -0.00014 0.00000 0.00000 0.00212 0.00000 + 21 5PX 0.00000 0.00217 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.01136 0.00000 0.00094 + 23 5PZ -0.00679 0.00000 0.00000 0.00074 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00067 0.00000 0.00000 0.00028 0.00000 + 27 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00005 + 28 6D-2 0.00000 0.00040 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.07840 0.00861 0.00000 0.00200 + 30 2S 0.00000 0.02781 0.00252 0.00000 0.00016 + 31 3PX 0.00000 -0.00004 0.00038 0.00000 0.00004 + 32 3PY 0.00000 0.00024 0.00017 0.00000 0.00002 + 33 3PZ 0.00273 0.00000 0.00000 0.00143 0.00000 + 34 4 H 1S 0.00000 -0.00066 -0.01251 0.00000 0.00001 + 35 2S 0.00000 -0.00320 -0.00825 0.00000 -0.00006 + 36 3PX 0.00000 -0.00002 -0.00065 0.00000 0.00000 + 37 3PY 0.00000 0.00042 0.00035 0.00000 0.00007 + 38 3PZ -0.00001 0.00000 0.00000 0.00005 0.00000 + 39 5 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215 + 40 2S 0.02175 0.00657 0.00179 0.02125 0.00020 + 41 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003 + 42 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006 + 43 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011 + 44 6 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215 + 45 2S 0.02175 0.00657 0.00179 0.02125 0.00020 + 46 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003 + 47 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006 + 48 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011 + 11 12 13 14 15 + 11 6D+1 0.00105 + 12 6D-1 0.00000 0.00337 + 13 6D+2 0.00000 0.00000 0.00520 + 14 6D-2 0.00000 0.00000 0.00000 0.00257 + 15 2 O 1S 0.00000 0.00000 -0.00050 0.00000 2.08571 + 16 2S 0.00000 0.00000 0.00538 0.00000 -0.03923 + 17 3S 0.00000 0.00000 0.00497 0.00000 -0.04252 + 18 4PX 0.00000 0.00000 0.00000 0.00503 0.00000 + 19 4PY 0.00000 0.00000 0.00926 0.00000 0.00000 + 20 4PZ 0.00000 0.00670 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00664 0.00000 + 22 5PY 0.00000 0.00000 0.00226 0.00000 0.00000 + 23 5PZ 0.00000 0.01162 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00027 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00005 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00560 0.00260 0.00001 + 30 2S 0.00000 0.00000 0.00041 0.00027 0.00011 + 31 3PX 0.00000 0.00000 0.00005 0.00009 0.00000 + 32 3PY 0.00000 0.00000 -0.00008 -0.00017 0.00000 + 33 3PZ -0.00028 0.00008 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.00046 0.00191 -0.00242 + 35 2S 0.00000 0.00000 -0.00032 0.00040 0.00020 + 36 3PX 0.00000 0.00000 -0.00004 0.00008 -0.00148 + 37 3PY 0.00000 0.00000 0.00007 0.00021 -0.00009 + 38 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000 + 40 2S 0.00034 0.00042 0.00000 0.00012 -0.00006 + 41 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000 + 42 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 43 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000 + 44 6 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000 + 45 2S 0.00034 0.00042 0.00000 0.00012 -0.00006 + 46 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000 + 47 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 48 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000 + 16 17 18 19 20 + 16 2S 0.43589 + 17 3S 0.37386 0.55647 + 18 4PX 0.00000 0.00000 0.57535 + 19 4PY 0.00000 0.00000 0.00000 0.51890 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80910 + 21 5PX 0.00000 0.00000 0.16895 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.16780 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31429 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00027 -0.00335 -0.00040 -0.00017 0.00000 + 30 2S -0.00167 -0.00832 -0.00186 -0.00035 0.00000 + 31 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 32 3PY 0.00001 -0.00005 -0.00003 0.00008 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.03003 0.00066 0.10750 0.01019 0.00000 + 35 2S -0.00231 -0.01762 0.00847 0.00163 0.00000 + 36 3PX 0.01220 0.00745 0.01282 0.00366 0.00000 + 37 3PY 0.00072 -0.00039 0.00488 0.00197 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00767 + 39 5 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032 + 40 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199 + 41 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 42 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001 + 43 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 + 44 6 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032 + 45 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199 + 46 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 47 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001 + 48 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 + 21 22 23 24 25 + 21 5PX 0.20844 + 22 5PY 0.00000 0.22343 + 23 5PZ 0.00000 0.00000 0.48853 + 24 6D 0 0.00000 0.00000 0.00000 0.00051 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00467 0.00093 0.00000 0.00003 0.00000 + 30 2S -0.00645 0.00167 0.00000 0.00003 0.00000 + 31 3PX -0.00001 0.00005 0.00000 0.00000 0.00000 + 32 3PY -0.00034 0.00070 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 + 34 4 H 1S 0.12181 0.00592 0.00000 0.00081 0.00000 + 35 2S 0.01661 0.00258 0.00000 0.00001 0.00000 + 36 3PX 0.00129 0.00148 0.00000 0.00005 0.00000 + 37 3PY 0.00255 0.00406 0.00000 0.00002 0.00000 + 38 3PZ 0.00000 0.00000 0.01199 0.00000 0.00026 + 39 5 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000 + 40 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001 + 41 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000 + 42 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000 + 43 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000 + 44 6 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000 + 45 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001 + 46 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000 + 47 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000 + 48 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00040 + 27 6D+2 0.00000 0.00141 + 28 6D-2 0.00000 0.00000 0.00065 + 29 3 H 1S 0.00000 -0.00001 0.00010 0.38613 + 30 2S 0.00000 -0.00003 0.00006 0.09074 0.05047 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00288 0.00012 0.00007 0.00206 + 35 2S 0.00000 0.00008 0.00002 0.00178 0.00359 + 36 3PX 0.00000 0.00013 0.00006 0.00000 0.00009 + 37 3PY 0.00000 0.00008 0.00014 0.00000 0.00003 + 38 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804 + 40 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150 + 41 3PX 0.00000 0.00000 0.00000 0.00070 0.00038 + 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 43 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 + 44 6 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804 + 45 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150 + 46 3PX 0.00000 0.00000 0.00000 0.00070 0.00038 + 47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 + 31 32 33 34 35 + 31 3PX 0.00228 + 32 3PY 0.00000 0.00030 + 33 3PZ 0.00000 0.00000 0.00041 + 34 4 H 1S 0.00000 0.00000 0.00000 0.38494 + 35 2S 0.00005 0.00001 0.00000 0.05454 0.02172 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065 + 40 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192 + 41 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001 + 42 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 43 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001 + 44 6 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065 + 45 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192 + 46 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001 + 47 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 48 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001 + 36 37 38 39 40 + 36 3PX 0.00645 + 37 3PY 0.00000 0.00200 + 38 3PZ 0.00000 0.00000 0.00194 + 39 5 H 1S 0.00000 -0.00002 -0.00002 0.38995 + 40 2S -0.00001 -0.00018 -0.00013 0.10601 0.07220 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 -0.00002 -0.00002 -0.00304 -0.01182 + 45 2S -0.00001 -0.00018 -0.00013 -0.01182 -0.01469 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00061 0.00014 + 41 42 43 44 45 + 41 3PX 0.00075 + 42 3PY 0.00000 0.00046 + 43 3PZ 0.00000 0.00000 0.00177 + 44 6 H 1S 0.00000 0.00000 0.00061 0.38995 + 45 2S 0.00000 0.00000 0.00014 0.10601 0.07220 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00075 + 47 3PY 0.00000 0.00046 + 48 3PZ 0.00000 0.00000 0.00177 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99846 0.99923 0.99923 0.00000 + 2 2S 0.65719 0.32859 0.32859 0.00000 + 3 3S 0.37255 0.18628 0.18628 0.00000 + 4 4PX 0.70796 0.35398 0.35398 0.00000 + 5 4PY 0.55452 0.27726 0.27726 0.00000 + 6 4PZ 0.69296 0.34648 0.34648 0.00000 + 7 5PX 0.32752 0.16376 0.16376 0.00000 + 8 5PY 0.13771 0.06886 0.06886 0.00000 + 9 5PZ 0.29144 0.14572 0.14572 0.00000 + 10 6D 0 0.01577 0.00788 0.00788 0.00000 + 11 6D+1 0.00909 0.00455 0.00455 0.00000 + 12 6D-1 0.02998 0.01499 0.01499 0.00000 + 13 6D+2 0.03176 0.01588 0.01588 0.00000 + 14 6D-2 0.02179 0.01089 0.01089 0.00000 + 15 2 O 1S 1.99879 0.99940 0.99940 0.00000 + 16 2S 0.83221 0.41610 0.41610 0.00000 + 17 3S 0.89690 0.44845 0.44845 0.00000 + 18 4PX 0.88145 0.44073 0.44073 0.00000 + 19 4PY 0.80845 0.40422 0.40422 0.00000 + 20 4PZ 1.13510 0.56755 0.56755 0.00000 + 21 5PX 0.50559 0.25279 0.25279 0.00000 + 22 5PY 0.52018 0.26009 0.26009 0.00000 + 23 5PZ 0.79097 0.39549 0.39549 0.00000 + 24 6D 0 0.00250 0.00125 0.00125 0.00000 + 25 6D+1 0.00061 0.00030 0.00030 0.00000 + 26 6D-1 0.00154 0.00077 0.00077 0.00000 + 27 6D+2 0.00800 0.00400 0.00400 0.00000 + 28 6D-2 0.00241 0.00121 0.00121 0.00000 + 29 3 H 1S 0.76111 0.38055 0.38055 0.00000 + 30 2S 0.16881 0.08440 0.08440 0.00000 + 31 3PX 0.02030 0.01015 0.01015 0.00000 + 32 3PY 0.00350 0.00175 0.00175 0.00000 + 33 3PZ 0.00573 0.00286 0.00286 0.00000 + 34 4 H 1S 0.69221 0.34610 0.34610 0.00000 + 35 2S 0.06449 0.03224 0.03224 0.00000 + 36 3PX 0.04283 0.02141 0.02141 0.00000 + 37 3PY 0.01752 0.00876 0.00876 0.00000 + 38 3PZ 0.02163 0.01082 0.01082 0.00000 + 39 5 H 1S 0.76575 0.38288 0.38288 0.00000 + 40 2S 0.18877 0.09439 0.09439 0.00000 + 41 3PX 0.00833 0.00417 0.00417 0.00000 + 42 3PY 0.00532 0.00266 0.00266 0.00000 + 43 3PZ 0.01605 0.00803 0.00803 0.00000 + 44 6 H 1S 0.76575 0.38288 0.38288 0.00000 + 45 2S 0.18877 0.09439 0.09439 0.00000 + 46 3PX 0.00833 0.00417 0.00417 0.00000 + 47 3PY 0.00532 0.00266 0.00266 0.00000 + 48 3PZ 0.01605 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652 + 2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958 + 3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451 + 4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468 + 5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702 + 6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.151292 0.000000 + 2 O -0.384705 0.000000 + 3 H 0.040554 0.000000 + 4 H 0.161316 0.000000 + 5 H 0.015771 0.000000 + 6 H 0.015771 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.223389 0.000000 + 2 O -0.223389 0.000000 + Electronic spatial extent (au): = 83.8698 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5305 YY= -13.0789 ZZ= -13.5276 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.1818 YY= -0.3665 ZZ= -0.8153 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891 + XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967 + XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647 + N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02 + Symmetry A' KE= 1.083673374090D+02 + Symmetry A" KE= 6.557800025167D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.550918 29.200392 + 2 O -11.276075 16.029751 + 3 O -1.351729 2.553103 + 4 O -0.919679 1.499531 + 5 O -0.683857 1.591826 + 6 O -0.612631 1.284463 + 7 O -0.586113 1.631982 + 8 O -0.495703 1.677083 + 9 O -0.442318 1.994437 + 10 V 0.184345 0.661494 + 11 V 0.223456 0.799064 + 12 V 0.266799 0.632320 + 13 V 0.267424 0.650586 + 14 V 0.365296 1.273612 + 15 V 0.627481 1.239129 + 16 V 0.643599 1.267797 + 17 V 0.728946 2.539585 + 18 V 0.803682 2.063072 + 19 V 0.858214 2.096077 + 20 V 0.896215 2.280432 + 21 V 0.898803 2.283660 + 22 V 1.114950 2.360692 + 23 V 1.149355 2.375083 + 24 V 1.167592 2.007929 + 25 V 1.275191 2.984651 + 26 V 1.329142 2.879216 + 27 V 1.451430 2.311788 + 28 V 1.593583 2.125727 + 29 V 1.658770 2.284695 + 30 V 1.676106 2.038959 + 31 V 1.863754 2.298460 + 32 V 1.903894 2.742633 + 33 V 1.934163 2.892413 + 34 V 1.943949 2.639876 + 35 V 2.010493 2.882292 + 36 V 2.132689 2.954453 + 37 V 2.289357 3.167519 + 38 V 2.359919 2.872378 + 39 V 2.397498 3.649208 + 40 V 2.509366 4.190303 + 41 V 2.739157 4.347006 + 42 V 2.746216 4.235878 + 43 V 2.770593 4.407246 + 44 V 3.305180 4.447509 + 45 V 3.398434 4.583406 + 46 V 3.437916 4.777743 + 47 V 3.600965 5.020995 + 48 V 4.088321 5.678321 + Total kinetic energy from orbitals= 1.149251374342D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1 + ,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1 + .,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1 + 0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF + =-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2 + -0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204 + 61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN + INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT + ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED + ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, + MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. + -- CLEMENS WINKLER, BER. 33, 1697(1900) + Job cpu time: 0 days 0 hours 0 minutes 21.7 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:11 2019. diff --git a/Ref/Molecules/g09/VDZ/CH4O.xyz b/Ref/Molecules/g09/VDZ/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/VDZ/CN.inp b/Ref/Molecules/g09/VDZ/CN.inp new file mode 100644 index 0000000..753b469 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CN.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/Ref/Molecules/g09/VDZ/CN.out b/Ref/Molecules/g09/VDZ/CN.out new file mode 100644 index 0000000..2bb3ce6 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CN.out @@ -0,0 +1,1354 @@ + Entering Gaussian System, Link 0=g09 + Input=CN.inp + Output=CN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39865.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39866. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:11 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + N 1 R + Variables: + R 1.16945 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.169451 + --------------------------------------------------------------------- + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.629705 + 2 7 0 0.000000 0.000000 0.539747 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 + Leave Link 202 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.189969085987 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.189969085987 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.189969085987 + 0.5500000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.019973502274 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.019973502274 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.019973502274 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.019973502274 + 0.8170000000D+00 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 19.0050186023 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 2.15D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.1629706944037 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941857. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.1349561435939 + DIIS: error= 4.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.1349561435939 IErMin= 1 ErrMin= 4.44D-02 + ErrMax= 4.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-02 BMatP= 7.88D-02 + IDIUse=3 WtCom= 5.56D-01 WtEn= 4.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.448 Goal= None Shift= 0.000 + GapD= 0.448 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.90D-03 MaxDP=1.24D-01 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.1437721281443 Delta-E= -0.008815984550 Rises=F Damp=F + DIIS: error= 3.61D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.1437721281443 IErMin= 2 ErrMin= 3.61D-02 + ErrMax= 3.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-02 BMatP= 7.88D-02 + IDIUse=3 WtCom= 6.39D-01 WtEn= 3.61D-01 + Coeff-Com: 0.438D+00 0.562D+00 + Coeff-En: 0.446D+00 0.554D+00 + Coeff: 0.441D+00 0.559D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=6.54D-03 MaxDP=6.40D-02 DE=-8.82D-03 OVMax= 7.78D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.1898728453248 Delta-E= -0.046100717180 Rises=F Damp=F + DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.1898728453248 IErMin= 3 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-03 BMatP= 5.18D-02 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: -0.160D-01 0.231D+00 0.785D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.136D-01 0.196D+00 0.817D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=1.99D-03 MaxDP=3.18D-02 DE=-4.61D-02 OVMax= 2.44D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.1949876610073 Delta-E= -0.005114815683 Rises=F Damp=F + DIIS: error= 1.89D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.1949876610073 IErMin= 4 ErrMin= 1.89D-03 + ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 5.57D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 + Coeff-Com: -0.134D-01 0.566D-02 0.398D-01 0.968D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.132D-01 0.555D-02 0.391D-01 0.969D+00 + Gap= 0.393 Goal= None Shift= 0.000 + RMSDP=8.93D-04 MaxDP=9.90D-03 DE=-5.11D-03 OVMax= 3.90D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.1957774369713 Delta-E= -0.000789775964 Rises=F Damp=F + DIIS: error= 2.05D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.1957774369713 IErMin= 4 ErrMin= 1.89D-03 + ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.89D-05 + IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 + Coeff-Com: 0.648D-02 0.173D-01-0.153D+00-0.444D+00 0.157D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.117D-02 0.313D-02-0.276D-01-0.804D-01 0.110D+01 + Gap= 0.396 Goal= None Shift= 0.000 + RMSDP=6.71D-04 MaxDP=6.29D-03 DE=-7.90D-04 OVMax= 6.84D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.1961794329437 Delta-E= -0.000401995972 Rises=F Damp=F + DIIS: error= 8.44D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.1961794329437 IErMin= 6 ErrMin= 8.44D-04 + ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 6.89D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03 + Coeff-Com: -0.563D-02-0.605D-01 0.286D+00-0.894D-01-0.231D+01 0.318D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.558D-02-0.600D-01 0.283D+00-0.886D-01-0.229D+01 0.316D+01 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.26D-02 DE=-4.02D-04 OVMax= 5.50D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -92.1964181048990 Delta-E= -0.000238671955 Rises=F Damp=F + DIIS: error= 7.34D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.1964181048990 IErMin= 7 ErrMin= 7.34D-04 + ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 2.64D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 + Coeff-Com: -0.288D-02-0.168D-01 0.986D-01 0.100D+00-0.646D+00 0.605D+00 + Coeff-Com: 0.861D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.286D-02-0.167D-01 0.979D-01 0.996D-01-0.641D+00 0.601D+00 + Coeff: 0.862D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=1.02D-03 DE=-2.39D-04 OVMax= 1.13D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -92.1964307210083 Delta-E= -0.000012616109 Rises=F Damp=F + DIIS: error= 1.99D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.1964307210083 IErMin= 8 ErrMin= 1.99D-04 + ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 8.04D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 + Coeff-Com: 0.690D-03 0.820D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00 + Coeff-Com: -0.290D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.689D-03 0.819D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00 + Coeff: -0.289D+00 0.128D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=8.54D-05 MaxDP=6.99D-04 DE=-1.26D-05 OVMax= 6.46D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -92.1964326981094 Delta-E= -0.000001977101 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.1964326981094 IErMin= 9 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 9.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02 + Coeff-Com: 0.483D-01-0.154D+00 0.112D+01 + Coeff: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02 + Coeff: 0.483D-01-0.154D+00 0.112D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=1.52D-04 DE=-1.98D-06 OVMax= 1.14D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -92.1964327255531 Delta-E= -0.000000027444 Rises=F Damp=F + DIIS: error= 7.96D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.1964327255531 IErMin=10 ErrMin= 7.96D-06 + ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 7.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02 + Coeff-Com: 0.728D-02-0.458D-01 0.669D-01 0.970D+00 + Coeff: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02 + Coeff: 0.728D-02-0.458D-01 0.669D-01 0.970D+00 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=4.12D-06 MaxDP=3.98D-05 DE=-2.74D-08 OVMax= 2.64D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -92.1964327313261 Delta-E= -0.000000005773 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -92.1964327313261 IErMin=11 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03 + Coeff-Com: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01 + Coeff: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03 + Coeff: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=7.87D-07 MaxDP=7.11D-06 DE=-5.77D-09 OVMax= 5.44D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -92.1964327314377 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -92.1964327314377 IErMin=12 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 4.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04 + Coeff-Com: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01 + Coeff: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04 + Coeff: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=1.76D-06 DE=-1.12D-10 OVMax= 1.24D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -92.1964327314441 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 4.51D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -92.1964327314441 IErMin=13 ErrMin= 4.51D-08 + ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-14 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04 + Coeff-Com: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02 + Coeff-Com: 0.102D+01 + Coeff: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04 + Coeff: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02 + Coeff: 0.102D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=3.31D-08 MaxDP=3.07D-07 DE=-6.47D-12 OVMax= 2.13D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -92.1964327314445 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.63D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -92.1964327314445 IErMin=14 ErrMin= 5.63D-09 + ErrMax= 5.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-16 BMatP= 5.54D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05 + Coeff-Com: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01 + Coeff-Com: -0.108D+00 0.114D+01 + Coeff: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05 + Coeff: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01 + Coeff: -0.108D+00 0.114D+01 + Gap= 0.397 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=8.58D-09 DE=-4.12D-13 OVMax= 9.15D-09 + + SCF Done: E(ROHF) = -92.1964327314 A.U. after 14 cycles + NFock= 14 Conv=0.11D-08 -V/T= 2.0027 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.195102169855D+01 PE=-2.539258558864D+02 EE= 5.077338285408D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.52D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 5.41D-05 + Largest valence mixing into a core orbital is 1.21D-04 + Largest core mixing into a valence orbital is 5.70D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 6 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22 + Singles contribution to E2= -0.2544723531D-02 + Leave Link 801 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33371717 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 790826 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33371717 + LASXX= 7805 LTotXX= 7805 LenRXX= 48360 + LTotAB= 6015 MaxLAS= 48360 LenRXY= 6015 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 775271 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1496922386D-01 E2= -0.3824268450D-01 + alpha-beta T2 = 0.8059547603D-01 E2= -0.1947103872D+00 + beta-beta T2 = 0.1451708542D-01 E2= -0.3333921076D-01 + ANorm= 0.1054705962D+01 + E2 = -0.2688370060D+00 EUMP2 = -0.92465269737476D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.92196432731D+02 E(PMP2)= -0.92465269737D+02 + Leave Link 804 at Mon Mar 25 23:50:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.24935176D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.4215302D-02 conv= 1.00D-05. + RLE energy= -0.2630778145 + E3= 0.32553095D-02 EROMP3= -0.92462014428D+02 + E4(SDQ)= -0.12117950D-01 ROMP4(SDQ)= -0.92474132378D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26294757 E(Corr)= -92.459380301 + NORM(A)= 0.10518577D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7223305D-01 conv= 1.00D-05. + RLE energy= -0.2624515140 + DE(Corr)= -0.25921464 E(CORR)= -92.455647369 Delta= 3.73D-03 + NORM(A)= 0.10515705D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.1596848D-01 conv= 1.00D-05. + RLE energy= -0.2699600506 + DE(Corr)= -0.26155934 E(CORR)= -92.457992071 Delta=-2.34D-03 + NORM(A)= 0.10583852D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.7001638D-01 conv= 1.00D-05. + RLE energy= -0.2980588734 + DE(Corr)= -0.26875917 E(CORR)= -92.465191900 Delta=-7.20D-03 + NORM(A)= 0.11579719D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.9028654D-01 conv= 1.00D-05. + RLE energy= -0.2819306324 + DE(Corr)= -0.30359383 E(CORR)= -92.500026559 Delta=-3.48D-02 + NORM(A)= 0.10898685D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.9969703D-02 conv= 1.00D-05. + RLE energy= -0.2800258618 + DE(Corr)= -0.28153569 E(CORR)= -92.477968419 Delta= 2.21D-02 + NORM(A)= 0.10887151D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4170081D-02 conv= 1.00D-05. + RLE energy= -0.2801437140 + DE(Corr)= -0.27993473 E(CORR)= -92.476367457 Delta= 1.60D-03 + NORM(A)= 0.10930516D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.8862388D-03 conv= 1.00D-05. + RLE energy= -0.2801593985 + DE(Corr)= -0.28034940 E(CORR)= -92.476782135 Delta=-4.15D-04 + NORM(A)= 0.10926517D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7842338D-03 conv= 1.00D-05. + RLE energy= -0.2801641900 + DE(Corr)= -0.28013795 E(CORR)= -92.476570680 Delta= 2.11D-04 + NORM(A)= 0.10930465D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.1962154D-03 conv= 1.00D-05. + RLE energy= -0.2801393030 + DE(Corr)= -0.28016182 E(CORR)= -92.476594555 Delta=-2.39D-05 + NORM(A)= 0.10929755D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0187160D-03 conv= 1.00D-05. + RLE energy= -0.2801810930 + DE(Corr)= -0.28014840 E(CORR)= -92.476581132 Delta= 1.34D-05 + NORM(A)= 0.10931438D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.3981083D-04 conv= 1.00D-05. + RLE energy= -0.2801650244 + DE(Corr)= -0.28016710 E(CORR)= -92.476599835 Delta=-1.87D-05 + NORM(A)= 0.10931569D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9270304D-04 conv= 1.00D-05. + RLE energy= -0.2801718586 + DE(Corr)= -0.28017069 E(CORR)= -92.476603421 Delta=-3.59D-06 + NORM(A)= 0.10931573D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0808903D-04 conv= 1.00D-05. + RLE energy= -0.2801665300 + DE(Corr)= -0.28016762 E(CORR)= -92.476600356 Delta= 3.06D-06 + NORM(A)= 0.10931504D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.5760941D-05 conv= 1.00D-05. + RLE energy= -0.2801664221 + DE(Corr)= -0.28016734 E(CORR)= -92.476600072 Delta= 2.85D-07 + NORM(A)= 0.10931460D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2954077D-05 conv= 1.00D-05. + RLE energy= -0.2801666508 + DE(Corr)= -0.28016660 E(CORR)= -92.476599328 Delta= 7.44D-07 + NORM(A)= 0.10931461D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.8547393D-06 conv= 1.00D-05. + RLE energy= -0.2801666470 + DE(Corr)= -0.28016668 E(CORR)= -92.476599414 Delta=-8.60D-08 + NORM(A)= 0.10931455D+01 + CI/CC converged in 17 iterations to DelEn=-8.60D-08 Conv= 1.00D-07 ErrA1= 4.85D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.219384D+00 + ABAB 7 6 8 8 -0.102454D+00 + ABAB 6 5 9 9 -0.102454D+00 + Largest amplitude= 2.19D-01 + Time for triples= 6.04 seconds. + T4(CCSD)= -0.17427314D-01 + T5(CCSD)= 0.36825540D-02 + CCSD(T)= -0.92490344174D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 10.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527 + Alpha occ. eigenvalues -- -0.51978 -0.51978 + Alpha virt. eigenvalues -- 0.15761 0.15761 0.37264 0.64623 0.64623 + Alpha virt. eigenvalues -- 0.65068 0.86519 1.02212 1.03264 1.03264 + Alpha virt. eigenvalues -- 1.30259 1.30259 1.47862 1.47862 1.55823 + Alpha virt. eigenvalues -- 2.16062 2.16062 2.23881 2.67206 2.67206 + Alpha virt. eigenvalues -- 3.09578 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527 + 1 1 C 1S 0.00008 0.99735 -0.13688 0.11132 0.00000 + 2 2S -0.00055 0.01502 0.28029 -0.26870 0.00000 + 3 3S 0.00322 -0.00427 0.13145 -0.14212 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.40747 + 6 4PZ -0.00088 -0.00008 0.21709 -0.09106 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23331 + 9 5PZ 0.00160 0.00013 0.01867 0.03436 0.00000 + 10 6D 0 -0.00079 0.00046 0.02873 -0.00054 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.04640 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.99740 -0.00090 -0.18026 -0.12289 0.00000 + 16 2S 0.01591 -0.00012 0.37453 0.28003 0.00000 + 17 3S -0.00618 0.00133 0.28072 0.43228 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.43852 + 20 4PZ -0.00260 -0.00063 -0.17629 0.44847 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.27884 + 23 5PZ 0.00193 -0.00025 -0.03383 0.26838 0.00000 + 24 6D 0 0.00080 0.00065 0.02338 -0.02604 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03977 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.51978 -0.51978 0.15761 0.15761 0.37264 + 1 1 C 1S 0.00000 0.11914 0.00000 0.00000 0.04299 + 2 2S 0.00000 -0.30200 0.00000 0.00000 -0.01015 + 3 3S 0.00000 -0.48074 0.00000 0.00000 -2.55648 + 4 4PX 0.40747 0.00000 0.38791 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.38791 0.00000 + 6 4PZ 0.00000 0.52831 0.00000 0.00000 0.03955 + 7 5PX 0.23331 0.00000 0.76157 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.76157 0.00000 + 9 5PZ 0.00000 0.19493 0.00000 0.00000 -2.32900 + 10 6D 0 0.00000 -0.02137 0.00000 0.00000 -0.05796 + 11 6D+1 0.04640 0.00000 -0.04496 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 -0.04496 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.01792 0.00000 0.00000 -0.10380 + 16 2S 0.00000 0.05411 0.00000 0.00000 0.06117 + 17 3S 0.00000 -0.03265 0.00000 0.00000 2.89548 + 18 4PX 0.43852 0.00000 -0.39824 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.39824 0.00000 + 20 4PZ 0.00000 -0.24522 0.00000 0.00000 -0.08726 + 21 5PX 0.27884 0.00000 -0.65794 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 -0.65794 0.00000 + 23 5PZ 0.00000 -0.14063 0.00000 0.00000 -1.10370 + 24 6D 0 0.00000 0.02028 0.00000 0.00000 0.06276 + 25 6D+1 -0.03977 0.00000 -0.00747 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00747 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.64623 0.64623 0.65068 0.86519 1.02212 + 1 1 C 1S 0.00000 0.00000 0.03577 0.00942 0.00000 + 2 2S 0.00000 0.00000 -1.15250 1.01003 0.00000 + 3 3S 0.00000 0.00000 2.03408 0.50261 0.00000 + 4 4PX -0.99147 0.00000 0.00000 0.00000 0.19360 + 5 4PY 0.00000 -0.99147 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.64594 0.47264 0.00000 + 7 5PX 1.05390 0.00000 0.00000 0.00000 -0.67375 + 8 5PY 0.00000 1.05390 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.08126 0.16259 0.00000 + 10 6D 0 0.00000 0.00000 -0.04271 0.05881 0.00000 + 11 6D+1 -0.01960 0.00000 0.00000 0.00000 -0.27098 + 12 6D-1 0.00000 -0.01960 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.04380 0.07270 0.00000 + 16 2S 0.00000 0.00000 -0.16293 -0.15900 0.00000 + 17 3S 0.00000 0.00000 -0.72191 -0.89158 0.00000 + 18 4PX -0.06160 0.00000 0.00000 0.00000 -0.93759 + 19 4PY 0.00000 -0.06160 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.08378 -0.40220 0.00000 + 21 5PX -0.01090 0.00000 0.00000 0.00000 1.37761 + 22 5PY 0.00000 -0.01090 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.62405 1.64889 0.00000 + 24 6D 0 0.00000 0.00000 -0.01958 0.06814 0.00000 + 25 6D+1 0.08275 0.00000 0.00000 0.00000 0.01066 + 26 6D-1 0.00000 0.08275 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.03264 1.03264 1.30259 1.30259 1.47862 + 1 1 C 1S 0.00000 0.06430 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.49697 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.86532 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.19360 0.00000 0.00000 0.00000 -0.09675 + 6 4PZ 0.00000 -0.52800 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.67375 0.00000 0.00000 0.00000 0.21458 + 9 5PZ 0.00000 0.63449 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.53282 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.27098 0.00000 0.00000 0.00000 0.95433 + 13 6D+2 0.00000 0.00000 0.94260 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.94260 0.00000 + 15 2 N 1S 0.00000 -0.04443 0.00000 0.00000 0.00000 + 16 2S 0.00000 -0.08961 0.00000 0.00000 0.00000 + 17 3S 0.00000 -0.51333 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.93759 0.00000 0.00000 0.00000 -0.45955 + 20 4PZ 0.00000 -0.68655 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 1.37761 0.00000 0.00000 0.00000 -0.11483 + 23 5PZ 0.00000 0.50452 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 -0.20631 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.01066 0.00000 0.00000 0.00000 -0.19167 + 27 6D+2 0.00000 0.00000 0.20103 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.20103 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.47862 1.55823 2.16062 2.16062 2.23881 + 1 1 C 1S 0.00000 -0.01663 0.00000 0.00000 0.08428 + 2 2S 0.00000 0.06339 0.00000 0.00000 -0.04289 + 3 3S 0.00000 -3.54079 0.00000 0.00000 -0.20048 + 4 4PX -0.09675 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.31116 0.00000 0.00000 -0.52378 + 7 5PX 0.21458 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -2.03587 0.00000 0.00000 -0.32927 + 10 6D 0 0.00000 -0.50000 0.00000 0.00000 -1.24963 + 11 6D+1 0.95433 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.38469 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.38469 0.00000 + 15 2 N 1S 0.00000 -0.01811 0.00000 0.00000 0.03612 + 16 2S 0.00000 -1.76526 0.00000 0.00000 1.32429 + 17 3S 0.00000 5.28592 0.00000 0.00000 -0.31222 + 18 4PX -0.45955 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 -0.18368 0.00000 0.00000 -0.97239 + 21 5PX -0.11483 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.62666 0.00000 0.00000 0.49009 + 24 6D 0 0.00000 -0.08526 0.00000 0.00000 -0.09925 + 25 6D+1 -0.19167 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.99803 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.99803 0.00000 + 26 27 28 + V V V + Eigenvalues -- 2.67206 2.67206 3.09578 + 1 1 C 1S 0.00000 0.00000 -0.07774 + 2 2S 0.00000 0.00000 -1.32705 + 3 3S 0.00000 0.00000 -1.76730 + 4 4PX 0.00000 0.39937 0.00000 + 5 4PY 0.39937 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -1.29102 + 7 5PX 0.00000 0.33546 0.00000 + 8 5PY 0.33546 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.87220 + 10 6D 0 0.00000 0.00000 -0.50394 + 11 6D+1 0.00000 0.88137 0.00000 + 12 6D-1 0.88137 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 -0.06421 + 16 2S 0.00000 0.00000 -0.33042 + 17 3S 0.00000 0.00000 3.04716 + 18 4PX 0.00000 -0.13247 0.00000 + 19 4PY -0.13247 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.53723 + 21 5PX 0.00000 -0.54721 0.00000 + 22 5PY -0.54721 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -1.59289 + 24 6D 0 0.00000 0.00000 1.39045 + 25 6D+1 0.00000 1.22599 0.00000 + 26 6D-1 1.22599 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04002 + 2 2S -0.08928 0.24219 + 3 3S -0.09535 0.22015 0.26862 + 4 4PX 0.00000 0.00000 0.00000 0.16603 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603 + 6 4PZ 0.02301 -0.07423 -0.21251 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506 + 9 5PZ 0.02462 -0.06287 -0.09614 0.00000 0.00000 + 10 6D 0 -0.00608 0.01466 0.01412 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00803 -0.01265 0.00560 0.00000 0.00000 + 16 2S -0.01376 0.01338 -0.01653 0.00000 0.00000 + 17 3S 0.00713 -0.02759 -0.00886 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868 + 20 4PZ 0.04421 -0.09587 0.03098 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362 + 23 5PZ 0.01750 -0.03913 0.02503 0.00000 0.00000 + 24 6D 0 -0.00304 0.00744 -0.00297 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.33453 + 7 5PX 0.00000 0.05443 + 8 5PY 0.00000 0.00000 0.05443 + 9 5PZ 0.10391 0.00000 0.00000 0.03953 + 10 6D 0 -0.00500 0.00000 0.00000 -0.00365 0.00128 + 11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01082 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.03828 0.00000 0.00000 -0.00948 -0.00552 + 16 2S 0.08438 0.00000 0.00000 0.02719 0.00944 + 17 3S 0.00433 0.00000 0.00000 0.01372 0.00854 + 18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000 + 20 4PZ -0.20866 0.00000 0.00000 -0.03569 -0.00006 + 21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000 + 23 5PZ -0.10608 0.00000 0.00000 -0.01882 0.00189 + 24 6D 0 0.01816 0.00000 0.00000 0.00350 0.00025 + 25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00928 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00215 + 12 6D-1 0.00000 0.00215 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04273 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08702 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10931 + 18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02154 + 21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02244 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00058 + 25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00185 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22187 + 17 3S 0.22432 0.26677 + 18 4PX 0.00000 0.00000 0.19230 + 19 4PY 0.00000 0.00000 0.00000 0.19230 + 20 4PZ 0.04625 0.15240 0.00000 0.00000 0.29235 + 21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000 + 23 5PZ 0.05490 0.11109 0.00000 0.00000 0.16080 + 24 6D 0 0.00258 -0.00536 0.00000 0.00000 -0.02077 + 25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01744 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.07775 + 22 5PY 0.00000 0.07775 + 23 5PZ 0.00000 0.00000 0.09295 + 24 6D 0 0.00000 0.00000 -0.01063 0.00164 + 25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158 + 26 6D-1 0.00000 -0.01109 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00158 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02583 + 2 2S -0.05330 0.15099 + 3 3S -0.03807 0.07496 0.03750 + 4 4PX 0.00000 0.00000 0.00000 0.16603 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603 + 6 4PZ -0.03993 0.08532 0.04147 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506 + 9 5PZ 0.00140 -0.00400 -0.00242 0.00000 0.00000 + 10 6D 0 -0.00353 0.00821 0.00385 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.01017 -0.01807 -0.00301 0.00000 0.00000 + 16 2S -0.02021 0.02972 0.00949 0.00000 0.00000 + 17 3S 0.01102 -0.03745 -0.02456 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868 + 20 4PZ 0.07342 -0.16992 -0.08691 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362 + 23 5PZ 0.03425 -0.08160 -0.04258 0.00000 0.00000 + 24 6D 0 -0.00545 0.01356 0.00677 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.05542 + 7 5PX 0.00000 0.05443 + 8 5PY 0.00000 0.00000 0.05443 + 9 5PZ 0.00092 0.00000 0.00000 0.00153 + 10 6D 0 0.00629 0.00000 0.00000 0.00052 0.00083 + 11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01082 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.02882 0.00000 0.00000 -0.00599 -0.00590 + 16 2S 0.05579 0.00000 0.00000 0.01664 0.01060 + 17 3S 0.02158 0.00000 0.00000 0.02009 0.00784 + 18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000 + 20 4PZ -0.07911 0.00000 0.00000 0.01211 -0.00531 + 21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000 + 23 5PZ -0.03179 0.00000 0.00000 0.00859 -0.00112 + 24 6D 0 0.00745 0.00000 0.00000 -0.00046 0.00069 + 25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00928 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00215 + 12 6D-1 0.00000 0.00215 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04241 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08605 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10989 + 18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02593 + 21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02496 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00022 + 25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00185 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.21894 + 17 3S 0.22609 0.26571 + 18 4PX 0.00000 0.00000 0.19230 + 19 4PY 0.00000 0.00000 0.00000 0.19230 + 20 4PZ 0.05952 0.14439 0.00000 0.00000 0.23221 + 21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000 + 23 5PZ 0.06251 0.10650 0.00000 0.00000 0.12632 + 24 6D 0 0.00148 -0.00470 0.00000 0.00000 -0.01580 + 25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01744 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.07775 + 22 5PY 0.00000 0.07775 + 23 5PZ 0.00000 0.00000 0.07317 + 24 6D 0 0.00000 0.00000 -0.00778 0.00123 + 25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158 + 26 6D-1 0.00000 -0.01109 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00158 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06585 + 2 2S -0.02939 0.39318 + 3 3S -0.02396 0.23621 0.30612 + 4 4PX 0.00000 0.00000 0.00000 0.33206 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.33206 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10091 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10091 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00103 0.00017 0.00000 0.00000 + 16 2S -0.00079 0.01055 -0.00256 0.00000 0.00000 + 17 3S 0.00145 -0.02752 -0.02073 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.04874 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04874 + 20 4PZ -0.00540 0.07488 0.01034 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.07028 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.07028 + 23 5PZ -0.00822 0.07335 0.00958 0.00000 0.00000 + 24 6D 0 -0.00095 0.00582 0.00031 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00895 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00895 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.38995 + 7 5PX 0.00000 0.10886 + 8 5PY 0.00000 0.00000 0.10886 + 9 5PZ 0.05564 0.00000 0.00000 0.04106 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00211 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.00439 0.00000 0.00000 -0.00174 -0.00167 + 16 2S 0.04859 0.00000 0.00000 0.02263 0.00859 + 17 3S 0.00840 0.00000 0.00000 0.02169 0.00339 + 18 4PX 0.00000 0.04216 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04216 0.00000 0.00000 + 20 4PZ 0.09838 0.00000 0.00000 0.00127 0.00139 + 21 5PX 0.00000 0.08062 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08062 0.00000 0.00000 + 23 5PZ 0.02423 0.00000 0.00000 -0.00079 0.00007 + 24 6D 0 0.00645 0.00000 0.00000 -0.00020 0.00003 + 25 6D+1 0.00000 0.00280 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00280 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00431 + 12 6D-1 0.00000 0.00431 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08513 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03746 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03984 + 18 4PX 0.01338 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01338 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00869 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00869 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00153 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00153 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.44081 + 17 3S 0.35818 0.53248 + 18 4PX 0.00000 0.00000 0.38460 + 19 4PY 0.00000 0.00000 0.00000 0.38460 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52456 + 21 5PX 0.00000 0.00000 0.12769 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12769 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14992 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.15550 + 22 5PY 0.00000 0.15550 + 23 5PZ 0.00000 0.00000 0.16612 + 24 6D 0 0.00000 0.00000 0.00000 0.00286 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00316 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00316 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99960 0.99900 0.00060 + 2 2S 0.73605 0.44402 0.29203 0.15199 + 3 3S 0.51549 0.39694 0.11854 0.27840 + 4 4PX 0.56094 0.28047 0.28047 0.00000 + 5 4PY 0.56094 0.28047 0.28047 0.00000 + 6 4PZ 0.62725 0.51238 0.11487 0.39751 + 7 5PX 0.33535 0.16767 0.16767 0.00000 + 8 5PY 0.33535 0.16767 0.16767 0.00000 + 9 5PZ 0.13956 0.11669 0.02288 0.09381 + 10 6D 0 0.01390 0.00649 0.00741 -0.00093 + 11 6D+1 0.02791 0.01395 0.01395 0.00000 + 12 6D-1 0.02791 0.01395 0.01395 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 1.99919 0.99961 0.99959 0.00002 + 16 2S 0.84854 0.42570 0.42284 0.00286 + 17 3S 0.83751 0.42067 0.41684 0.00383 + 18 4PX 0.61658 0.30829 0.30829 0.00000 + 19 4PY 0.61658 0.30829 0.30829 0.00000 + 20 4PZ 0.85534 0.46884 0.38650 0.08233 + 21 5PX 0.44278 0.22139 0.22139 0.00000 + 22 5PY 0.44278 0.22139 0.22139 0.00000 + 23 5PZ 0.41427 0.20161 0.21266 -0.01105 + 24 6D 0 0.01432 0.00747 0.00685 0.00062 + 25 6D+1 0.01644 0.00822 0.00822 0.00000 + 26 6D-1 0.01644 0.00822 0.00822 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 4.969366 0.909870 + 2 N 0.909870 6.210894 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.960401 -0.039016 + 2 N -0.039016 0.117632 + Mulliken charges and spin densities: + 1 2 + 1 C 0.120764 0.921384 + 2 N -0.120764 0.078616 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.120764 0.921384 + 2 N -0.120764 0.078616 + Electronic spatial extent (au): = 39.6587 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.1755 Tot= 2.1755 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.0076 YY= -11.0076 ZZ= -10.1044 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3010 YY= -0.3010 ZZ= 0.6021 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6199 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.1159 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.1159 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.6308 YYYY= -10.6308 ZZZZ= -31.8273 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.5436 XXZZ= -6.9075 YYZZ= -6.9075 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.900501860234D+01 E-N=-2.539258558670D+02 KE= 9.195102169855D+01 + Symmetry A1 KE= 8.647343987344D+01 + Symmetry A2 KE= 1.476244438757D-51 + Symmetry B1 KE= 2.738790912554D+00 + Symmetry B2 KE= 2.738790912554D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.636782 22.135712 + 2 O -11.372849 16.039040 + 3 O -1.268598 2.236580 + 4 O -0.725470 2.043083 + 5 O -0.585268 1.369395 + 6 O -0.519785 1.369395 + 7 O -0.519785 1.564610 + 8 V 0.157612 1.360516 + 9 V 0.157612 1.360516 + 10 V 0.372638 0.874241 + 11 V 0.646230 1.934408 + 12 V 0.646230 1.934408 + 13 V 0.650681 1.905248 + 14 V 0.865189 1.910504 + 15 V 1.022122 2.742124 + 16 V 1.032645 2.742124 + 17 V 1.032645 3.219637 + 18 V 1.302587 1.914462 + 19 V 1.302587 1.914462 + 20 V 1.478621 2.505176 + 21 V 1.478621 2.505176 + 22 V 1.558232 2.900555 + 23 V 2.160615 2.953693 + 24 V 2.160615 2.953693 + 25 V 2.238814 4.457641 + 26 V 2.672058 3.627731 + 27 V 2.672058 3.627731 + 28 V 3.095781 4.935638 + Total kinetic energy from orbitals= 9.351563218629D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.81920 920.93817 328.61363 307.19191 + 2 N(14) 0.03182 10.28003 3.66817 3.42905 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.432717 -0.432717 0.865434 + 2 Atom -0.196562 -0.196562 0.393125 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.4327 -58.066 -20.720 -19.369 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.4327 -58.066 -20.720 -19.369 0.0000 1.0000 0.0000 + Bcc 0.8654 116.133 41.439 38.738 0.0000 0.0000 1.0000 + + Baa -0.1966 -7.581 -2.705 -2.529 0.0000 1.0000 0.0000 + 2 N(14) Bbb -0.1966 -7.581 -2.705 -2.529 1.0000 0.0000 0.0000 + Bcc 0.3931 15.162 5.410 5.057 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1N1(2)\LOOS\25-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\V + ersion=ES64L-G09RevD.01\State=2-SG\HF=-92.1964327\MP2=-92.4652697\MP3= + -92.4620144\PUHF=-92.1964327\PMP2-0=-92.4652697\MP4SDQ=-92.4741324\CCS + D=-92.4765994\CCSD(T)=-92.4903442\RMSD=1.062e-09\PG=C*V [C*(C1N1)]\\@ + + + FLOATING POINT NUMBERS ARE LIKE SANDPILES: + EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND + AND YOU PICK UP A LITTLE DIRT. + Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:38 2019. diff --git a/Ref/Molecules/g09/VDZ/CN.xyz b/Ref/Molecules/g09/VDZ/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/Ref/Molecules/g09/VDZ/CO.inp b/Ref/Molecules/g09/VDZ/CO.inp new file mode 100644 index 0000000..1fc7195 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/Ref/Molecules/g09/VDZ/CO.out b/Ref/Molecules/g09/VDZ/CO.out new file mode 100644 index 0000000..99b24fd --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CO.out @@ -0,0 +1,1235 @@ + Entering Gaussian System, Link 0=g09 + Input=CO.inp + Output=CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39868.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39869. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:39 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + Variables: + RCO 1.13091 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 12 + AtmWgt= 15.9949146 12.0000000 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 6.0000000 + Leave Link 101 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.130911 + --------------------------------------------------------------------- + Stoichiometry CO + Framework group C*V[C*(CO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.484676 + 2 6 0 0.000000 0.000000 -0.646235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 + Leave Link 202 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.915905497096 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.915905497096 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.915905497096 + 0.1185000000D+01 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.221207329462 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.221207329462 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.221207329462 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.221207329462 + 0.5500000000D+00 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 22.4602086532 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 4.42D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -112.708630279263 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941857. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -112.722742541992 + DIIS: error= 4.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -112.722742541992 IErMin= 1 ErrMin= 4.23D-02 + ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-02 BMatP= 5.26D-02 + IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.731 Goal= None Shift= 0.000 + GapD= 0.731 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.19D-03 MaxDP=5.81D-02 OVMax= 5.61D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -112.743500416827 Delta-E= -0.020757874835 Rises=F Damp=F + DIIS: error= 1.26D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -112.743500416827 IErMin= 2 ErrMin= 1.26D-02 + ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 5.26D-02 + IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 + Coeff-Com: 0.192D+00 0.808D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.168D+00 0.832D+00 + Gap= 0.694 Goal= None Shift= 0.000 + RMSDP=2.30D-03 MaxDP=2.46D-02 DE=-2.08D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -112.747441207467 Delta-E= -0.003940790640 Rises=F Damp=F + DIIS: error= 7.11D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -112.747441207467 IErMin= 3 ErrMin= 7.11D-03 + ErrMax= 7.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 7.51D-03 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.11D-02 + Coeff-Com: -0.333D-01 0.334D+00 0.699D+00 + Coeff-En: 0.000D+00 0.138D+00 0.862D+00 + Coeff: -0.310D-01 0.320D+00 0.711D+00 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=1.03D-03 MaxDP=1.25D-02 DE=-3.94D-03 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -112.749001847785 Delta-E= -0.001560640318 Rises=F Damp=F + DIIS: error= 6.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -112.749001847785 IErMin= 4 ErrMin= 6.51D-04 + ErrMax= 6.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.25D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 + Coeff-Com: -0.319D-02-0.160D-01 0.207D-01 0.999D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.317D-02-0.159D-01 0.205D-01 0.999D+00 + Gap= 0.702 Goal= None Shift= 0.000 + RMSDP=1.46D-04 MaxDP=1.66D-03 DE=-1.56D-03 OVMax= 1.80D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -112.749020596951 Delta-E= -0.000018749166 Rises=F Damp=F + DIIS: error= 2.70D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -112.749020596951 IErMin= 5 ErrMin= 2.70D-04 + ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.14D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 + Coeff-Com: 0.228D-02-0.171D-01-0.599D-01-0.106D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.228D-02-0.171D-01-0.597D-01-0.106D+00 0.118D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=8.27D-05 MaxDP=1.37D-03 DE=-1.87D-05 OVMax= 6.93D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -112.749022553721 Delta-E= -0.000001956770 Rises=F Damp=F + DIIS: error= 5.48D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -112.749022553721 IErMin= 6 ErrMin= 5.48D-05 + ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01 + Coeff: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=1.43D-04 DE=-1.96D-06 OVMax= 1.14D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -112.749022631264 Delta-E= -0.000000077543 Rises=F Damp=F + DIIS: error= 9.53D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -112.749022631264 IErMin= 7 ErrMin= 9.53D-06 + ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 5.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00 + Coeff: 0.131D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=2.82D-05 DE=-7.75D-08 OVMax= 1.91D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -112.749022634014 Delta-E= -0.000000002749 Rises=F Damp=F + DIIS: error= 7.96D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -112.749022634014 IErMin= 8 ErrMin= 7.96D-07 + ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01 + Coeff-Com: -0.290D+00 0.124D+01 + Coeff: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01 + Coeff: -0.290D+00 0.124D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=2.87D-06 DE=-2.75D-09 OVMax= 1.57D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -112.749022634032 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 3.58D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -112.749022634032 IErMin= 9 ErrMin= 3.58D-08 + ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 1.35D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02 + Coeff-Com: 0.244D-01-0.145D+00 0.112D+01 + Coeff: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02 + Coeff: 0.244D-01-0.145D+00 0.112D+01 + Gap= 0.703 Goal= None Shift= 0.000 + RMSDP=9.34D-09 MaxDP=6.94D-08 DE=-1.81D-11 OVMax= 5.83D-08 + + SCF Done: E(ROHF) = -112.749022634 A.U. after 9 cycles + NFock= 9 Conv=0.93D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.125826468504D+02 PE=-3.106497967340D+02 EE= 6.285791859637D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.30D-04 + Largest core mixing into a valence orbital is 3.63D-05 + Largest valence mixing into a core orbital is 1.30D-04 + Largest core mixing into a valence orbital is 3.63D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.2846911710D-15 + Leave Link 801 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33371946 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 790826 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33371946 + LASXX= 9480 LTotXX= 9480 LenRXX= 60450 + LTotAB= 7431 MaxLAS= 60450 LenRXY= 7431 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 788777 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1202204194D-01 E2= -0.3803256771D-01 + alpha-beta T2 = 0.6839319828D-01 E2= -0.2111500729D+00 + beta-beta T2 = 0.1202204194D-01 E2= -0.3803256771D-01 + ANorm= 0.1045197246D+01 + E2 = -0.2872152083D+00 EUMP2 = -0.11303623784234D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11274902263D+03 E(PMP2)= -0.11303623784D+03 + Leave Link 804 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.32927607D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.1407311D-02 conv= 1.00D-05. + RLE energy= -0.2828969130 + E3= 0.10914514D-02 EROMP3= -0.11303514639D+03 + E4(SDQ)= -0.10719182D-01 ROMP4(SDQ)= -0.11304586557D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28283100 E(Corr)= -113.03185363 + NORM(A)= 0.10434834D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.4421127D-01 conv= 1.00D-05. + RLE energy= -0.2826476884 + DE(Corr)= -0.28092206 E(CORR)= -113.02994470 Delta= 1.91D-03 + NORM(A)= 0.10433674D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8912691D-01 conv= 1.00D-05. + RLE energy= -0.2874332183 + DE(Corr)= -0.28292979 E(CORR)= -113.03195243 Delta=-2.01D-03 + NORM(A)= 0.10460350D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0073556D-01 conv= 1.00D-05. + RLE energy= -0.3001622357 + DE(Corr)= -0.28645066 E(CORR)= -113.03547329 Delta=-3.52D-03 + NORM(A)= 0.10641291D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7570318D-01 conv= 1.00D-05. + RLE energy= -0.2943509472 + DE(Corr)= -0.30189102 E(CORR)= -113.05091366 Delta=-1.54D-02 + NORM(A)= 0.10536706D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9092152D-02 conv= 1.00D-05. + RLE energy= -0.2948173675 + DE(Corr)= -0.29402193 E(CORR)= -113.04304457 Delta= 7.87D-03 + NORM(A)= 0.10545960D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.5671338D-04 conv= 1.00D-05. + RLE energy= -0.2948171424 + DE(Corr)= -0.29482049 E(CORR)= -113.04384312 Delta=-7.99D-04 + NORM(A)= 0.10546057D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1078116D-04 conv= 1.00D-05. + RLE energy= -0.2948190769 + DE(Corr)= -0.29482099 E(CORR)= -113.04384362 Delta=-5.03D-07 + NORM(A)= 0.10546055D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8405592D-05 conv= 1.00D-05. + RLE energy= -0.2948184476 + DE(Corr)= -0.29481814 E(CORR)= -113.04384078 Delta= 2.85D-06 + NORM(A)= 0.10546059D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3457830D-05 conv= 1.00D-05. + RLE energy= -0.2948184108 + DE(Corr)= -0.29481847 E(CORR)= -113.04384110 Delta=-3.26D-07 + NORM(A)= 0.10546059D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0666794D-06 conv= 1.00D-05. + RLE energy= -0.2948184007 + DE(Corr)= -0.29481836 E(CORR)= -113.04384100 Delta= 1.05D-07 + NORM(A)= 0.10546060D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.5014650D-07 conv= 1.00D-05. + RLE energy= -0.2948184041 + DE(Corr)= -0.29481840 E(CORR)= -113.04384104 Delta=-4.13D-08 + NORM(A)= 0.10546060D+01 + CI/CC converged in 12 iterations to DelEn=-4.13D-08 Conv= 1.00D-07 ErrA1= 7.50D-07 Conv= 1.00D-05 + Largest amplitude= 7.71D-02 + Time for triples= 2.74 seconds. + T4(CCSD)= -0.12265310D-01 + T5(CCSD)= 0.15436341D-02 + CCSD(T)= -0.11305456271D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324 + Alpha occ. eigenvalues -- -0.63324 -0.54914 + Alpha virt. eigenvalues -- 0.15352 0.15352 0.38238 0.67211 0.67211 + Alpha virt. eigenvalues -- 0.72623 1.01503 1.06096 1.22488 1.22488 + Alpha virt. eigenvalues -- 1.34418 1.34418 1.55616 1.55616 1.93891 + Alpha virt. eigenvalues -- 2.33747 2.93673 2.93673 3.42367 3.42367 + Alpha virt. eigenvalues -- 3.86797 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324 + 1 1 O 1S 0.99716 -0.00067 -0.19951 -0.10509 0.00000 + 2 2S 0.01574 0.00066 0.41963 0.23926 0.00000 + 3 3S -0.00492 -0.00395 0.34879 0.38545 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.54803 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00176 -0.00031 -0.15950 0.49529 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.35525 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00127 0.00252 -0.02775 0.26130 0.00000 + 10 6D 0 0.00040 0.00005 0.02052 -0.02371 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03059 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00010 0.99745 -0.10908 0.12150 0.00000 + 16 2S -0.00003 0.01590 0.21499 -0.29880 0.00000 + 17 3S 0.00187 -0.00062 0.07504 -0.14110 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.29485 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00027 0.00382 0.21182 -0.12680 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.13311 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00117 0.00095 0.01134 0.04207 0.00000 + 24 6D 0 -0.00057 0.00191 0.04450 -0.01776 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06339 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.63324 -0.54914 0.15352 0.15352 0.38238 + 1 1 O 1S 0.00000 0.01446 0.00000 0.00000 -0.09810 + 2 2S 0.00000 -0.03270 0.00000 0.00000 0.08045 + 3 3S 0.00000 -0.00780 0.00000 0.00000 1.85996 + 4 4PX 0.00000 0.00000 0.00000 -0.34776 0.00000 + 5 4PY 0.54803 0.00000 -0.34776 0.00000 0.00000 + 6 4PZ 0.00000 0.25475 0.00000 0.00000 -0.06988 + 7 5PX 0.00000 0.00000 0.00000 -0.50072 0.00000 + 8 5PY 0.35525 0.00000 -0.50072 0.00000 0.00000 + 9 5PZ 0.00000 0.15192 0.00000 0.00000 -0.58307 + 10 6D 0 0.00000 -0.01501 0.00000 0.00000 0.03596 + 11 6D+1 0.00000 0.00000 0.00000 -0.00904 0.00000 + 12 6D-1 -0.03059 0.00000 -0.00904 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.13321 0.00000 0.00000 0.03197 + 16 2S 0.00000 0.29142 0.00000 0.00000 0.07600 + 17 3S 0.00000 0.57898 0.00000 0.00000 -1.62872 + 18 4PX 0.00000 0.00000 0.00000 0.44296 0.00000 + 19 4PY 0.29485 0.00000 0.44296 0.00000 0.00000 + 20 4PZ 0.00000 -0.45273 0.00000 0.00000 -0.07766 + 21 5PX 0.00000 0.00000 0.00000 0.77134 0.00000 + 22 5PY 0.13311 0.00000 0.77134 0.00000 0.00000 + 23 5PZ 0.00000 -0.16289 0.00000 0.00000 -1.73428 + 24 6D 0 0.00000 -0.03417 0.00000 0.00000 -0.05670 + 25 6D+1 0.00000 0.00000 0.00000 -0.00897 0.00000 + 26 6D-1 0.06339 0.00000 -0.00897 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.67211 0.67211 0.72623 1.01503 1.06096 + 1 1 O 1S 0.00000 0.00000 0.02123 0.07876 0.01178 + 2 2S 0.00000 0.00000 -0.05712 -0.24234 -0.02721 + 3 3S 0.00000 0.00000 -0.39257 -0.20211 -0.96066 + 4 4PX 0.00000 -0.00563 0.00000 0.00000 0.00000 + 5 4PY -0.00563 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.09321 0.06871 -0.72028 + 7 5PX 0.00000 0.01355 0.00000 0.00000 0.00000 + 8 5PY 0.01355 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.34509 1.06695 1.24807 + 10 6D 0 0.00000 0.00000 -0.00713 0.11688 -0.05426 + 11 6D+1 0.00000 -0.05052 0.00000 0.00000 0.00000 + 12 6D-1 -0.05052 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.05099 -0.00821 0.07114 + 16 2S 0.00000 0.00000 -1.22603 1.17320 0.27550 + 17 3S 0.00000 0.00000 1.62585 -0.25018 0.76306 + 18 4PX 0.00000 1.03636 0.00000 0.00000 0.00000 + 19 4PY 1.03636 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.63388 0.89830 -0.11810 + 21 5PX 0.00000 -1.01733 0.00000 0.00000 0.00000 + 22 5PY -1.01733 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.33339 -0.36260 0.57251 + 24 6D 0 0.00000 0.00000 0.01946 -0.20503 0.54139 + 25 6D+1 0.00000 0.03346 0.00000 0.00000 0.00000 + 26 6D-1 0.03346 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.22488 1.22488 1.34418 1.34418 1.55616 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX -0.90418 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.90418 0.00000 0.00000 -0.38700 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 1.37680 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.37680 0.00000 0.00000 -0.24571 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.03183 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.03183 0.00000 0.00000 -0.09961 + 13 6D+2 0.00000 0.00000 0.09281 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.09281 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.07126 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.07126 0.00000 0.00000 -0.06417 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.58116 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.58116 0.00000 0.00000 0.24061 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 -0.28847 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.28847 0.00000 0.00000 1.04564 + 27 6D+2 0.00000 0.00000 0.98279 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.98279 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.55616 1.93891 2.33747 2.93673 2.93673 + 1 1 O 1S 0.00000 -0.00684 -0.00713 0.00000 0.00000 + 2 2S 0.00000 -1.53035 1.29663 0.00000 0.00000 + 3 3S 0.00000 3.97409 -0.54018 0.00000 0.00000 + 4 4PX -0.38700 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.41888 -0.83058 0.00000 0.00000 + 7 5PX -0.24571 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -0.89298 0.49100 0.00000 0.00000 + 10 6D 0 0.00000 -0.13368 0.03537 0.00000 0.00000 + 11 6D+1 -0.09961 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 1.00565 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 1.00565 + 15 2 C 1S 0.00000 -0.01193 0.08739 0.00000 0.00000 + 16 2S 0.00000 -0.31237 -0.03608 0.00000 0.00000 + 17 3S 0.00000 -1.99180 -0.00659 0.00000 0.00000 + 18 4PX -0.06417 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 -0.55414 -0.42162 0.00000 0.00000 + 21 5PX 0.24061 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.37660 -0.11490 0.00000 0.00000 + 24 6D 0 0.00000 -0.67652 -1.13525 0.00000 0.00000 + 25 6D+1 1.04564 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 -0.23251 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23251 + 26 27 28 + V V V + Eigenvalues -- 3.42367 3.42367 3.86797 + 1 1 O 1S 0.00000 0.00000 -0.04598 + 2 2S 0.00000 0.00000 -0.48013 + 3 3S 0.00000 0.00000 2.17237 + 4 4PX 0.00000 -0.02149 0.00000 + 5 4PY -0.02149 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.27188 + 7 5PX 0.00000 -0.46333 0.00000 + 8 5PY -0.46333 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -1.15230 + 10 6D 0 0.00000 0.00000 1.22566 + 11 6D+1 0.00000 1.12993 0.00000 + 12 6D-1 1.12993 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.05315 + 16 2S 0.00000 0.00000 -1.14188 + 17 3S 0.00000 0.00000 -0.83039 + 18 4PX 0.00000 0.29786 0.00000 + 19 4PY 0.29786 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -1.08313 + 21 5PX 0.00000 0.21367 0.00000 + 22 5PY 0.21367 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.45350 + 24 6D 0 0.00000 0.00000 -0.40744 + 25 6D+1 0.00000 0.66091 0.00000 + 26 6D-1 0.66091 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04539 + 2 2S -0.09364 0.23465 + 3 3S -0.11511 0.23876 0.27032 + 4 4PX 0.00000 0.00000 0.00000 0.30034 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034 + 6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469 + 9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000 + 10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000 + 16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000 + 17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159 + 20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295 + 23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000 + 24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.33565 + 7 5PX 0.00000 0.12621 + 8 5PY 0.00000 0.00000 0.12621 + 9 5PZ 0.17254 0.00000 0.00000 0.09213 + 10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121 + 11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01087 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307 + 16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712 + 17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381 + 18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000 + 20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415 + 21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000 + 23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168 + 24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185 + 25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.02252 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00094 + 12 6D-1 0.00000 0.00094 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308 + 18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561 + 21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056 + 25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00194 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22068 + 17 3S 0.22701 0.36077 + 18 4PX 0.00000 0.00000 0.08694 + 19 4PY 0.00000 0.00000 0.00000 0.08694 + 20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592 + 21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000 + 23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082 + 24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716 + 25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01869 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.01772 + 22 5PY 0.00000 0.01772 + 23 5PZ 0.00000 0.00000 0.02843 + 24 6D 0 0.00000 0.00000 0.00533 0.00347 + 25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402 + 26 6D-1 0.00000 0.00844 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00402 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04539 + 2 2S -0.09364 0.23465 + 3 3S -0.11511 0.23876 0.27032 + 4 4PX 0.00000 0.00000 0.00000 0.30034 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034 + 6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469 + 9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000 + 10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000 + 16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000 + 17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159 + 20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295 + 23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000 + 24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.33565 + 7 5PX 0.00000 0.12621 + 8 5PY 0.00000 0.00000 0.12621 + 9 5PZ 0.17254 0.00000 0.00000 0.09213 + 10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121 + 11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01087 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307 + 16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712 + 17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381 + 18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000 + 20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415 + 21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000 + 23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168 + 24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185 + 25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.02252 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00094 + 12 6D-1 0.00000 0.00094 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308 + 18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561 + 21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056 + 25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00194 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22068 + 17 3S 0.22701 0.36077 + 18 4PX 0.00000 0.00000 0.08694 + 19 4PY 0.00000 0.00000 0.00000 0.08694 + 20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592 + 21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000 + 23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082 + 24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716 + 25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01869 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.01772 + 22 5PY 0.00000 0.01772 + 23 5PZ 0.00000 0.00000 0.02843 + 24 6D 0 0.00000 0.00000 0.00533 0.00347 + 25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402 + 26 6D-1 0.00000 0.00844 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00402 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09077 + 2 2S -0.04217 0.46930 + 3 3S -0.04232 0.37830 0.54065 + 4 4PX 0.00000 0.00000 0.00000 0.60068 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.60068 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.19519 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19519 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00033 0.00089 0.00000 0.00000 + 16 2S -0.00046 0.00398 -0.03486 0.00000 0.00000 + 17 3S 0.00115 -0.01333 -0.03769 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.03743 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.03743 + 20 4PZ -0.00431 0.04809 0.02127 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.02363 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.02363 + 23 5PZ -0.00147 0.01825 0.02744 0.00000 0.00000 + 24 6D 0 -0.00215 0.01400 0.00501 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02078 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02078 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.67130 + 7 5PX 0.00000 0.25241 + 8 5PY 0.00000 0.00000 0.25241 + 9 5PZ 0.17298 0.00000 0.00000 0.18427 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00242 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00269 0.00000 0.00000 -0.00573 -0.00039 + 16 2S 0.05073 0.00000 0.00000 0.04802 0.00279 + 17 3S -0.01852 0.00000 0.00000 -0.04813 -0.00037 + 18 4PX 0.00000 0.06752 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.06752 0.00000 0.00000 + 20 4PZ 0.12900 0.00000 0.00000 0.05096 0.00617 + 21 5PX 0.00000 0.05423 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.05423 0.00000 0.00000 + 23 5PZ 0.00162 0.00000 0.00000 -0.00172 -0.00014 + 24 6D 0 0.01218 0.00000 0.00000 -0.00164 0.00018 + 25 6D+1 0.00000 0.01779 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01779 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00187 + 12 6D-1 0.00000 0.00187 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.07864 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03410 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03703 + 18 4PX 0.00356 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00356 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00075 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00075 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00132 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00132 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.44137 + 17 3S 0.36341 0.72154 + 18 4PX 0.00000 0.00000 0.17387 + 19 4PY 0.00000 0.00000 0.00000 0.17387 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53185 + 21 5PX 0.00000 0.00000 0.04166 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.04166 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07517 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.03543 + 22 5PY 0.00000 0.03543 + 23 5PZ 0.00000 0.00000 0.05687 + 24 6D 0 0.00000 0.00000 0.00000 0.00694 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00804 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00804 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99904 0.99952 0.99952 0.00000 + 2 2S 0.87608 0.43804 0.43804 0.00000 + 3 3S 0.85870 0.42935 0.42935 0.00000 + 4 4PX 0.87771 0.43885 0.43885 0.00000 + 5 4PY 0.87771 0.43885 0.43885 0.00000 + 6 4PZ 1.01660 0.50830 0.50830 0.00000 + 7 5PX 0.58714 0.29357 0.29357 0.00000 + 8 5PY 0.58714 0.29357 0.29357 0.00000 + 9 5PZ 0.39901 0.19951 0.19951 0.00000 + 10 6D 0 0.01066 0.00533 0.00533 0.00000 + 11 6D+1 0.00749 0.00375 0.00375 0.00000 + 12 6D-1 0.00749 0.00375 0.00375 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99926 0.99963 0.99963 0.00000 + 16 2S 0.84088 0.42044 0.42044 0.00000 + 17 3S 0.93104 0.46552 0.46552 0.00000 + 18 4PX 0.32404 0.16202 0.16202 0.00000 + 19 4PY 0.32404 0.16202 0.16202 0.00000 + 20 4PZ 0.85819 0.42909 0.42909 0.00000 + 21 5PX 0.15570 0.07785 0.07785 0.00000 + 22 5PY 0.15570 0.07785 0.07785 0.00000 + 23 5PZ 0.17603 0.08801 0.08801 0.00000 + 24 6D 0 0.03452 0.01726 0.01726 0.00000 + 25 6D+1 0.04792 0.02396 0.02396 0.00000 + 26 6D-1 0.04792 0.02396 0.02396 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.382959 0.721804 + 2 C 0.721804 5.173433 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.000000 0.000000 + 2 C 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.104763 0.000000 + 2 C 0.104763 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.104763 0.000000 + 2 C 0.104763 0.000000 + Electronic spatial extent (au): = 39.6029 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2468 Tot= 0.2468 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.0368 YY= -10.0368 ZZ= -12.1315 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6982 YY= 0.6982 ZZ= -1.3965 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 6.0208 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.0428 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.0428 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.2370 YYYY= -8.2370 ZZZZ= -35.4996 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.7457 XXZZ= -6.6683 YYZZ= -6.6683 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.246020865323D+01 E-N=-3.106497971737D+02 KE= 1.125826468504D+02 + Symmetry A1 KE= 1.046651686372D+02 + Symmetry A2 KE= 7.368383006643D-52 + Symmetry B1 KE= 3.958739106582D+00 + Symmetry B2 KE= 3.958739106582D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.669398 29.201325 + 2 O -11.367730 16.039686 + 3 O -1.521051 2.892168 + 4 O -0.801856 2.626312 + 5 O -0.633242 1.979370 + 6 O -0.633242 1.979370 + 7 O -0.549137 1.573093 + 8 V 0.153518 1.442121 + 9 V 0.153518 1.442121 + 10 V 0.382385 0.933970 + 11 V 0.672114 2.064134 + 12 V 0.672114 2.064134 + 13 V 0.726230 1.999134 + 14 V 1.015028 2.981267 + 15 V 1.060964 2.981921 + 16 V 1.224881 3.394021 + 17 V 1.224881 3.394021 + 18 V 1.344177 1.929236 + 19 V 1.344177 1.929236 + 20 V 1.556158 2.580021 + 21 V 1.556158 2.580021 + 22 V 1.938907 3.890662 + 23 V 2.337469 5.129061 + 24 V 2.936731 4.210893 + 25 V 2.936731 4.210893 + 26 V 3.423668 4.790222 + 27 V 3.423668 4.790222 + 28 V 3.867967 5.843700 + Total kinetic energy from orbitals= 1.125826468504D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versi + on=ES64L-G09RevD.01\State=1-SG\HF=-112.7490226\MP2=-113.0362378\MP3=-1 + 13.0351464\PUHF=-112.7490226\PMP2-0=-113.0362378\MP4SDQ=-113.0458656\C + CSD=-113.043841\CCSD(T)=-113.0545627\RMSD=9.336e-09\PG=C*V [C*(C1O1)]\ + \@ + + + GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. + + -- MAURICE CHEVALIER + Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:50:53 2019. diff --git a/Ref/Molecules/g09/VDZ/CO.xyz b/Ref/Molecules/g09/VDZ/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/Ref/Molecules/g09/CO2.inp b/Ref/Molecules/g09/VDZ/CO2.inp similarity index 63% rename from Ref/Molecules/g09/CO2.inp rename to Ref/Molecules/g09/VDZ/CO2.inp index cb0fb7d..9fb4cd8 100644 --- a/Ref/Molecules/g09/CO2.inp +++ b/Ref/Molecules/g09/VDZ/CO2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/CO2.out b/Ref/Molecules/g09/VDZ/CO2.out new file mode 100644 index 0000000..764b6b5 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CO2.out @@ -0,0 +1,1881 @@ + Entering Gaussian System, Link 0=g09 + Input=CO2.inp + Output=CO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39870.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39871. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:50:54 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 R + X 1 1. 2 90. + O 1 R 3 90. 2 180. 0 + Variables: + R 1.16288 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 16 + AtmWgt= 12.0000000 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 8.0000000 8.0000000 + Leave Link 101 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.162879 0.000000 + 3 O 1.162879 2.325759 0.000000 + Stoichiometry CO2 + Framework group D*H[O(C),C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 + Leave Link 202 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 14 S 7 bf 30 - 30 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 18 D 1 bf 38 - 42 0.000000000000 0.000000000000 -2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.2473807728 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 42 RedAO= T EigKep= 2.92D-02 NBF= 12 2 4 4 1 9 5 5 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 4 1 9 5 5 + Leave Link 302 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -187.661852569374 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:50:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1285294. + IVT= 25427 IEndB= 25427 NGot= 33554432 MDV= 33412438 + LenX= 33412438 LenY= 33409972 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -187.578897116791 + DIIS: error= 4.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -187.578897116791 IErMin= 1 ErrMin= 4.93D-02 + ErrMax= 4.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 1.40D-01 + IDIUse=3 WtCom= 5.07D-01 WtEn= 4.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.711 Goal= None Shift= 0.000 + GapD= 0.711 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.88D-03 MaxDP=7.46D-02 OVMax= 7.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -187.628256918709 Delta-E= -0.049359801918 Rises=F Damp=F + DIIS: error= 2.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -187.628256918709 IErMin= 2 ErrMin= 2.54D-02 + ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 1.40D-01 + IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01 + Coeff-Com: 0.281D+00 0.719D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.210D+00 0.790D+00 + Gap= 0.762 Goal= None Shift= 0.000 + RMSDP=2.90D-03 MaxDP=3.14D-02 DE=-4.94D-02 OVMax= 5.38D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -187.647564660944 Delta-E= -0.019307742235 Rises=F Damp=F + DIIS: error= 9.43D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -187.647564660944 IErMin= 3 ErrMin= 9.43D-03 + ErrMax= 9.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-03 BMatP= 3.11D-02 + IDIUse=3 WtCom= 9.06D-01 WtEn= 9.43D-02 + Coeff-Com: -0.364D-01 0.243D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.329D-01 0.220D+00 0.813D+00 + Gap= 0.749 Goal= None Shift= 0.000 + RMSDP=8.57D-04 MaxDP=1.19D-02 DE=-1.93D-02 OVMax= 1.11D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -187.650507028115 Delta-E= -0.002942367170 Rises=F Damp=F + DIIS: error= 1.32D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -187.650507028115 IErMin= 4 ErrMin= 1.32D-03 + ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 4.56D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 + Coeff-Com: -0.401D-02-0.119D-01 0.233D-01 0.993D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.395D-02-0.118D-01 0.230D-01 0.993D+00 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.79D-03 DE=-2.94D-03 OVMax= 2.71D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -187.650548587593 Delta-E= -0.000041559479 Rises=F Damp=F + DIIS: error= 4.24D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -187.650548587593 IErMin= 5 ErrMin= 4.24D-04 + ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 2.64D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 + Coeff-Com: 0.301D-02-0.167D-01-0.806D-01-0.768D-01 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.300D-02-0.166D-01-0.803D-01-0.764D-01 0.117D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=5.90D-05 MaxDP=8.85D-04 DE=-4.16D-05 OVMax= 8.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -187.650553824990 Delta-E= -0.000005237397 Rises=F Damp=F + DIIS: error= 5.35D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -187.650553824990 IErMin= 6 ErrMin= 5.35D-05 + ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 4.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01 + Coeff: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.35D-04 DE=-5.24D-06 OVMax= 2.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -187.650554010062 Delta-E= -0.000000185072 Rises=F Damp=F + DIIS: error= 7.75D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -187.650554010062 IErMin= 7 ErrMin= 7.75D-06 + ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 8.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00 + Coeff: 0.126D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.48D-05 DE=-1.85D-07 OVMax= 2.06D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -187.650554011870 Delta-E= -0.000000001808 Rises=F Damp=F + DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -187.650554011870 IErMin= 8 ErrMin= 6.73D-07 + ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 1.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01 + Coeff-Com: -0.236D+00 0.120D+01 + Coeff: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01 + Coeff: -0.236D+00 0.120D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=1.20D-06 DE=-1.81D-09 OVMax= 1.67D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -187.650554011885 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.83D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -187.650554011885 IErMin= 9 ErrMin= 4.83D-08 + ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-14 BMatP= 9.66D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02 + Coeff-Com: 0.702D-02-0.917D-01 0.109D+01 + Coeff: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02 + Coeff: 0.702D-02-0.917D-01 0.109D+01 + Gap= 0.751 Goal= None Shift= 0.000 + RMSDP=7.14D-09 MaxDP=5.86D-08 DE=-1.52D-11 OVMax= 1.11D-07 + + SCF Done: E(ROHF) = -187.650554012 A.U. after 9 cycles + NFock= 9 Conv=0.71D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.873416547598D+02 PE=-5.595463046136D+02 EE= 1.263067150691D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 4.83D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 4.83D-05 + Range of M.O.s used for correlation: 4 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 3 NFV= 0 + NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31 + Singles contribution to E2= -0.9581737836D-15 + Leave Link 801 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 33346265 + LASXX= 25766 LTotXX= 25766 LenRXX= 55362 + LTotAB= 29596 MaxLAS= 201864 LenRXY= 0 + NonZer= 81128 LenScr= 720896 LnRSAI= 201864 + LnScr1= 720896 LExtra= 0 Total= 1699018 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 33346265 + LASXX= 25766 LTotXX= 25766 LenRXX= 44486 + LTotAB= 18720 MaxLAS= 201864 LenRXY= 0 + NonZer= 70252 LenScr= 720896 LnRSAI= 201864 + LnScr1= 720896 LExtra= 0 Total= 1688142 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2039810921D-01 E2= -0.6773622251D-01 + alpha-beta T2 = 0.1016403296D+00 E2= -0.3467309821D+00 + beta-beta T2 = 0.2039810921D-01 E2= -0.6773622251D-01 + ANorm= 0.1068848234D+01 + E2 = -0.4822034272D+00 EUMP2 = -0.18813275743904D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.18765055401D+03 E(PMP2)= -0.18813275744D+03 + Leave Link 804 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 3 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1234350. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= -0.57673389D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0292366D-01 conv= 1.00D-05. + RLE energy= -0.4742757299 + E3= 0.13827551D-01 EROMP3= -0.18811892989D+03 + E4(SDQ)= -0.13858796D-01 ROMP4(SDQ)= -0.18813278868D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.47414322 E(Corr)= -188.12469723 + NORM(A)= 0.10658918D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.2348837D-01 conv= 1.00D-05. + RLE energy= -0.4693893002 + DE(Corr)= -0.46009470 E(CORR)= -188.11064871 Delta= 1.40D-02 + NORM(A)= 0.10638724D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.9328801D-01 conv= 1.00D-05. + RLE energy= -0.4755465769 + DE(Corr)= -0.46666600 E(CORR)= -188.11722001 Delta=-6.57D-03 + NORM(A)= 0.10663546D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.8733665D-01 conv= 1.00D-05. + RLE energy= -0.4802043562 + DE(Corr)= -0.46685875 E(CORR)= -188.11741276 Delta=-1.93D-04 + NORM(A)= 0.10801381D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.7437993D-01 conv= 1.00D-05. + RLE energy= -0.4790551077 + DE(Corr)= -0.48737438 E(CORR)= -188.13792839 Delta=-2.05D-02 + NORM(A)= 0.10725157D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.7252585D-02 conv= 1.00D-05. + RLE energy= -0.4790653783 + DE(Corr)= -0.47762485 E(CORR)= -188.12817886 Delta= 9.75D-03 + NORM(A)= 0.10734909D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.4981005D-03 conv= 1.00D-05. + RLE energy= -0.4790824632 + DE(Corr)= -0.47909175 E(CORR)= -188.12964576 Delta=-1.47D-03 + NORM(A)= 0.10735189D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.4783461D-04 conv= 1.00D-05. + RLE energy= -0.4790862446 + DE(Corr)= -0.47908647 E(CORR)= -188.12964048 Delta= 5.28D-06 + NORM(A)= 0.10735204D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3093562D-04 conv= 1.00D-05. + RLE energy= -0.4790848541 + DE(Corr)= -0.47908395 E(CORR)= -188.12963796 Delta= 2.52D-06 + NORM(A)= 0.10735208D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.5049526D-05 conv= 1.00D-05. + RLE energy= -0.4790848919 + DE(Corr)= -0.47908533 E(CORR)= -188.12963935 Delta=-1.38D-06 + NORM(A)= 0.10735201D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.0657131D-05 conv= 1.00D-05. + RLE energy= -0.4790848119 + DE(Corr)= -0.47908477 E(CORR)= -188.12963878 Delta= 5.65D-07 + NORM(A)= 0.10735201D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.6320561D-06 conv= 1.00D-05. + RLE energy= -0.4790849061 + DE(Corr)= -0.47908490 E(CORR)= -188.12963891 Delta=-1.28D-07 + NORM(A)= 0.10735202D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.2629550D-06 conv= 1.00D-05. + RLE energy= -0.4790848975 + DE(Corr)= -0.47908488 E(CORR)= -188.12963890 Delta= 1.23D-08 + NORM(A)= 0.10735202D+01 + CI/CC converged in 13 iterations to DelEn= 1.23D-08 Conv= 1.00D-07 ErrA1= 1.26D-06 Conv= 1.00D-05 + Largest amplitude= 6.93D-02 + Time for triples= 35.89 seconds. + T4(CCSD)= -0.20382199D-01 + T5(CCSD)= 0.23023475D-02 + CCSD(T)= -0.18814771875D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:52:57 2019, MaxMem= 33554432 cpu: 44.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460 + Alpha occ. eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613 + Alpha occ. eigenvalues -- -0.53613 + Alpha virt. eigenvalues -- 0.21509 0.21509 0.25089 0.48759 0.60168 + Alpha virt. eigenvalues -- 0.60168 0.76843 0.98614 1.04928 1.12425 + Alpha virt. eigenvalues -- 1.12425 1.25523 1.25523 1.37566 1.37566 + Alpha virt. eigenvalues -- 1.45367 1.57587 1.57587 1.86340 2.32374 + Alpha virt. eigenvalues -- 2.87252 2.87252 3.01245 3.01245 3.10905 + Alpha virt. eigenvalues -- 3.11720 3.11720 3.75770 3.87118 3.87118 + Alpha virt. eigenvalues -- 3.92776 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O + Eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460 + 1 1 C 1S 0.00000 0.00021 0.99720 -0.14552 0.00000 + 2 2S 0.00000 -0.00008 0.01722 0.29608 0.00000 + 3 3S 0.00000 0.00124 0.00073 0.10002 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00016 0.00000 0.00000 0.00000 0.32730 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00337 0.00000 0.00000 0.00000 0.01416 + 10 6D 0 0.00000 -0.00185 0.00311 0.06128 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.70512 0.70512 -0.00054 -0.13442 -0.14499 + 16 2S 0.01130 0.01140 0.00001 0.27258 0.30778 + 17 3S -0.00500 -0.00255 -0.00277 0.24318 0.26959 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00133 -0.00183 0.00001 -0.10252 -0.10496 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00106 0.00088 0.00184 -0.02931 -0.01459 + 24 6D 0 0.00017 0.00029 0.00009 0.01363 0.01277 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S -0.70512 0.70512 -0.00054 -0.13442 0.14499 + 30 2S -0.01130 0.01140 0.00001 0.27258 -0.30778 + 31 3S 0.00500 -0.00255 -0.00277 0.24318 -0.26959 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ -0.00133 0.00183 -0.00001 0.10252 -0.10496 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00106 -0.00088 -0.00184 0.02931 -0.01459 + 38 6D 0 -0.00017 0.00029 0.00009 0.01363 -0.01277 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O + Eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613 + 1 1 C 1S -0.12506 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.32923 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.09415 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.36876 0.00000 + 5 4PY 0.00000 0.00000 0.36876 0.00000 0.00000 + 6 4PZ 0.00000 -0.38008 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.13894 0.00000 + 8 5PY 0.00000 0.00000 0.13894 0.00000 0.00000 + 9 5PZ 0.00000 0.05267 0.00000 0.00000 0.00000 + 10 6D 0 0.01424 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.10006 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.08482 -0.06266 0.00000 0.00000 0.00000 + 16 2S -0.19262 0.14707 0.00000 0.00000 0.00000 + 17 3S -0.29908 0.23080 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.35958 0.44736 + 19 4PY 0.00000 0.00000 0.35958 0.00000 0.00000 + 20 4PZ -0.32881 0.38268 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.22086 0.32647 + 22 5PY 0.00000 0.00000 0.22086 0.00000 0.00000 + 23 5PZ -0.19031 0.20274 0.00000 0.00000 0.00000 + 24 6D 0 0.01930 -0.02132 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.02786 -0.01532 + 26 6D-1 0.00000 0.00000 -0.02786 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.08482 0.06266 0.00000 0.00000 0.00000 + 30 2S -0.19262 -0.14707 0.00000 0.00000 0.00000 + 31 3S -0.29908 -0.23080 0.00000 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.35958 -0.44736 + 33 4PY 0.00000 0.00000 0.35958 0.00000 0.00000 + 34 4PZ 0.32881 0.38268 0.00000 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.22086 -0.32647 + 36 5PY 0.00000 0.00000 0.22086 0.00000 0.00000 + 37 5PZ 0.19031 0.20274 0.00000 0.00000 0.00000 + 38 6D 0 0.01930 0.02132 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.02786 -0.01532 + 40 6D-1 0.00000 0.00000 0.02786 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V + Eigenvalues -- -0.53613 0.21509 0.21509 0.25089 0.48759 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.07497 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.04514 0.00000 + 3 3S 0.00000 0.00000 0.00000 2.32602 0.00000 + 4 4PX 0.00000 0.52658 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.52658 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.02893 + 7 5PX 0.00000 0.80635 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.80635 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 2.84996 + 10 6D 0 0.00000 0.00000 0.00000 0.03604 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.10006 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.07670 0.08192 + 16 2S 0.00000 0.00000 0.00000 -0.11717 -0.02089 + 17 3S 0.00000 0.00000 0.00000 -0.95397 -1.86345 + 18 4PX 0.00000 -0.32819 0.00000 0.00000 0.00000 + 19 4PY 0.44736 0.00000 -0.32819 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.22891 -0.07857 + 21 5PX 0.00000 -0.46450 0.00000 0.00000 0.00000 + 22 5PY 0.32647 0.00000 -0.46450 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.56323 0.38841 + 24 6D 0 0.00000 0.00000 0.00000 -0.03434 -0.02136 + 25 6D+1 0.00000 -0.01449 0.00000 0.00000 0.00000 + 26 6D-1 -0.01532 0.00000 -0.01449 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.07670 -0.08192 + 30 2S 0.00000 0.00000 0.00000 -0.11717 0.02089 + 31 3S 0.00000 0.00000 0.00000 -0.95397 1.86345 + 32 4PX 0.00000 -0.32819 0.00000 0.00000 0.00000 + 33 4PY -0.44736 0.00000 -0.32819 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 -0.22891 -0.07857 + 35 5PX 0.00000 -0.46450 0.00000 0.00000 0.00000 + 36 5PY -0.32647 0.00000 -0.46450 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 -0.56323 0.38841 + 38 6D 0 0.00000 0.00000 0.00000 -0.03434 0.02136 + 39 6D+1 0.00000 0.01449 0.00000 0.00000 0.00000 + 40 6D-1 -0.01532 0.00000 0.01449 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V + Eigenvalues -- 0.60168 0.60168 0.76843 0.98614 1.04928 + 1 1 C 1S 0.00000 0.00000 0.09613 0.00000 0.06085 + 2 2S 0.00000 0.00000 -1.12841 0.00000 1.35820 + 3 3S 0.00000 0.00000 2.13021 0.00000 0.86132 + 4 4PX -0.96573 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.96573 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 1.11673 0.00000 + 7 5PX 1.20601 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.20601 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.03441 0.00000 + 10 6D 0 0.00000 0.00000 0.58193 0.00000 0.39516 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.01846 0.05519 0.04664 + 16 2S 0.00000 0.00000 0.10616 -0.12892 -0.15079 + 17 3S 0.00000 0.00000 -0.88061 -0.47216 -0.75497 + 18 4PX -0.02973 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.02973 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.33216 -0.09188 -0.32163 + 21 5PX -0.13320 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.13320 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.39008 1.01856 1.25221 + 24 6D 0 0.00000 0.00000 -0.09041 0.07475 0.00190 + 25 6D+1 0.03833 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.03833 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 -0.01846 -0.05519 0.04664 + 30 2S 0.00000 0.00000 0.10616 0.12892 -0.15079 + 31 3S 0.00000 0.00000 -0.88061 0.47216 -0.75497 + 32 4PX -0.02973 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.02973 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.33216 -0.09188 0.32163 + 35 5PX -0.13320 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 -0.13320 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 -0.39008 1.01856 -1.25221 + 38 6D 0 0.00000 0.00000 -0.09041 -0.07475 0.00190 + 39 6D+1 -0.03833 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 -0.03833 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (PIU)--V + Eigenvalues -- 1.12425 1.12425 1.25523 1.25523 1.37566 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.05400 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.91690 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 -0.48701 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.48701 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.97533 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.97533 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4PX -0.55723 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.55723 0.00000 0.00000 -0.68497 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.89557 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.89557 0.00000 0.00000 1.10162 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.01320 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.01320 0.00000 0.00000 0.04677 + 27 6D+2 0.00000 0.00000 0.07550 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.07550 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PX 0.55723 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.55723 0.00000 0.00000 -0.68497 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PX -0.89557 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 -0.89557 0.00000 0.00000 1.10162 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.01320 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.01320 0.00000 0.00000 -0.04677 + 41 6D+2 0.00000 0.00000 0.07550 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.07550 0.00000 + 26 27 28 29 30 + (PIU)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V + Eigenvalues -- 1.37566 1.45367 1.57587 1.57587 1.86340 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01964 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.73974 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.63049 + 4 4PX 0.05400 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.70281 0.00000 0.00000 0.00000 + 7 5PX -0.91690 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.32275 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.81561 + 11 6D+1 0.00000 0.00000 0.00000 0.99202 0.00000 + 12 6D-1 0.00000 0.00000 0.99202 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.03229 0.00000 0.00000 0.00093 + 16 2S 0.00000 -0.16452 0.00000 0.00000 -1.05493 + 17 3S 0.00000 -0.32346 0.00000 0.00000 2.71241 + 18 4PX -0.68497 0.00000 0.00000 -0.41817 0.00000 + 19 4PY 0.00000 0.00000 -0.41817 0.00000 0.00000 + 20 4PZ 0.00000 0.75879 0.00000 0.00000 -0.32705 + 21 5PX 1.10162 0.00000 0.00000 -0.07538 0.00000 + 22 5PY 0.00000 0.00000 -0.07538 0.00000 0.00000 + 23 5PZ 0.00000 -0.45317 0.00000 0.00000 -0.85540 + 24 6D 0 0.00000 0.05790 0.00000 0.00000 -0.05809 + 25 6D+1 0.04677 0.00000 0.00000 -0.11089 0.00000 + 26 6D-1 0.00000 0.00000 -0.11089 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 -0.03229 0.00000 0.00000 0.00093 + 30 2S 0.00000 0.16452 0.00000 0.00000 -1.05493 + 31 3S 0.00000 0.32346 0.00000 0.00000 2.71241 + 32 4PX -0.68497 0.00000 0.00000 0.41817 0.00000 + 33 4PY 0.00000 0.00000 0.41817 0.00000 0.00000 + 34 4PZ 0.00000 0.75879 0.00000 0.00000 0.32705 + 35 5PX 1.10162 0.00000 0.00000 0.07538 0.00000 + 36 5PY 0.00000 0.00000 0.07538 0.00000 0.00000 + 37 5PZ 0.00000 -0.45317 0.00000 0.00000 0.85540 + 38 6D 0 0.00000 -0.05790 0.00000 0.00000 -0.05809 + 39 6D+1 -0.04677 0.00000 0.00000 -0.11089 0.00000 + 40 6D-1 0.00000 0.00000 -0.11089 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (SGU)--V (DLTU)-- (DLTU)-- (DLTG)-- (DLTG)-- + Eigenvalues -- 2.32374 2.87252 2.87252 3.01245 3.01245 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.35579 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -2.66331 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.28620 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28620 + 15 2 O 1S -0.01742 0.00000 0.00000 0.00000 0.00000 + 16 2S -1.52758 0.00000 0.00000 0.00000 0.00000 + 17 3S 3.45140 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.01817 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.60471 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.12035 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.70711 0.00000 0.71476 0.00000 + 28 6D-2 0.00000 0.00000 0.70711 0.00000 0.71476 + 29 3 O 1S 0.01742 0.00000 0.00000 0.00000 0.00000 + 30 2S 1.52758 0.00000 0.00000 0.00000 0.00000 + 31 3S -3.45140 0.00000 0.00000 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ -0.01817 0.00000 0.00000 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PZ -0.60471 0.00000 0.00000 0.00000 0.00000 + 38 6D 0 0.12035 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 -0.70711 0.00000 0.71476 0.00000 + 42 6D-2 0.00000 0.00000 -0.70711 0.00000 0.71476 + 36 37 38 39 40 + (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 3.10905 3.11720 3.11720 3.75770 3.87118 + 1 1 C 1S -0.13631 0.00000 0.00000 -0.02605 0.00000 + 2 2S 0.01173 0.00000 0.00000 -1.64749 0.00000 + 3 3S 0.56507 0.00000 0.00000 -1.54625 0.00000 + 4 4PX 0.00000 0.00000 0.34945 0.00000 0.00000 + 5 4PY 0.00000 0.34945 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.19437 0.00000 0.00000 + 8 5PY 0.00000 0.19437 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 1.66153 0.00000 0.00000 -1.01101 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 1.03331 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.01159 0.00000 0.00000 -0.02460 0.00000 + 16 2S -1.05238 0.00000 0.00000 -0.17730 0.00000 + 17 3S 0.07492 0.00000 0.00000 1.70753 0.00000 + 18 4PX 0.00000 0.00000 0.08689 0.00000 0.00000 + 19 4PY 0.00000 0.08689 0.00000 0.00000 -0.11774 + 20 4PZ 0.74978 0.00000 0.00000 -0.33098 0.00000 + 21 5PX 0.00000 0.00000 -0.24386 0.00000 0.00000 + 22 5PY 0.00000 -0.24386 0.00000 0.00000 -0.36045 + 23 5PZ -0.25294 0.00000 0.00000 -0.91376 0.00000 + 24 6D 0 0.01084 0.00000 0.00000 0.90128 0.00000 + 25 6D+1 0.00000 0.00000 0.73661 0.00000 0.00000 + 26 6D-1 0.00000 0.73661 0.00000 0.00000 0.86610 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S -0.01159 0.00000 0.00000 -0.02460 0.00000 + 30 2S -1.05238 0.00000 0.00000 -0.17730 0.00000 + 31 3S 0.07492 0.00000 0.00000 1.70753 0.00000 + 32 4PX 0.00000 0.00000 0.08689 0.00000 0.00000 + 33 4PY 0.00000 0.08689 0.00000 0.00000 0.11774 + 34 4PZ -0.74978 0.00000 0.00000 0.33098 0.00000 + 35 5PX 0.00000 0.00000 -0.24386 0.00000 0.00000 + 36 5PY 0.00000 -0.24386 0.00000 0.00000 0.36045 + 37 5PZ 0.25294 0.00000 0.00000 0.91376 0.00000 + 38 6D 0 0.01084 0.00000 0.00000 0.90128 0.00000 + 39 6D+1 0.00000 0.00000 -0.73661 0.00000 0.00000 + 40 6D-1 0.00000 -0.73661 0.00000 0.00000 0.86610 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + (PIG)--V (SGU)--V + Eigenvalues -- 3.87118 3.92776 + 1 1 C 1S 0.00000 0.00000 + 2 2S 0.00000 0.00000 + 3 3S 0.00000 0.00000 + 4 4PX 0.00000 0.00000 + 5 4PY 0.00000 0.00000 + 6 4PZ 0.00000 -1.30991 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 + 9 5PZ 0.00000 -0.61750 + 10 6D 0 0.00000 0.00000 + 11 6D+1 1.03331 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.03656 + 16 2S 0.00000 -0.40581 + 17 3S 0.00000 1.41482 + 18 4PX -0.11774 0.00000 + 19 4PY 0.00000 0.00000 + 20 4PZ 0.00000 -0.12869 + 21 5PX -0.36045 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 -0.70201 + 24 6D 0 0.00000 0.83967 + 25 6D+1 0.86610 0.00000 + 26 6D-1 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 + 29 3 O 1S 0.00000 0.03656 + 30 2S 0.00000 0.40581 + 31 3S 0.00000 -1.41482 + 32 4PX 0.11774 0.00000 + 33 4PY 0.00000 0.00000 + 34 4PZ 0.00000 -0.12869 + 35 5PX 0.36045 0.00000 + 36 5PY 0.00000 0.00000 + 37 5PZ 0.00000 -0.70201 + 38 6D 0 0.00000 -0.83967 + 39 6D+1 0.86610 0.00000 + 40 6D-1 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03123 + 2 2S -0.06709 0.19635 + 3 3S -0.02560 0.06062 0.01887 + 4 4PX 0.00000 0.00000 0.00000 0.13599 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.13599 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.05124 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05124 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00759 0.02289 0.00747 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 + 16 2S -0.01556 0.01729 0.00914 0.00000 0.00000 + 17 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 + 20 4PZ 0.05605 -0.13861 -0.04121 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 + 23 5PZ 0.02990 -0.07130 -0.02085 0.00000 0.00000 + 24 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01027 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01027 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 + 30 2S -0.01556 0.01729 0.00914 0.00000 0.00000 + 31 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 + 34 4PZ -0.05605 0.13861 0.04121 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 + 37 5PZ -0.02990 0.07130 0.02085 0.00000 0.00000 + 38 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.01027 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.01027 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.25158 + 7 5PX 0.00000 0.01930 + 8 5PY 0.00000 0.00000 0.01930 + 9 5PZ -0.01538 0.00000 0.00000 0.00299 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00397 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02375 0.00000 0.00000 -0.00298 -0.00834 + 16 2S 0.04484 0.00000 0.00000 0.01214 0.01394 + 17 3S 0.00051 0.00000 0.00000 0.01596 0.01064 + 18 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 + 20 4PZ -0.17980 0.00000 0.00000 0.01867 -0.01096 + 21 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 + 23 5PZ -0.08183 0.00000 0.00000 0.01048 -0.00450 + 24 6D 0 0.01228 0.00000 0.00000 -0.00094 0.00111 + 25 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00387 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.02375 0.00000 0.00000 0.00298 -0.00834 + 30 2S -0.04484 0.00000 0.00000 -0.01214 0.01394 + 31 3S -0.00051 0.00000 0.00000 -0.01596 0.01064 + 32 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 + 34 4PZ -0.17980 0.00000 0.00000 0.01867 0.01096 + 35 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 + 37 5PZ -0.08183 0.00000 0.00000 0.01048 0.00450 + 38 6D 0 -0.01228 0.00000 0.00000 0.00094 0.00111 + 39 6D+1 0.00000 0.00387 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00387 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.01001 + 12 6D-1 0.00000 0.01001 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04460 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09082 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11693 + 18 4PX 0.04476 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.04476 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02510 + 21 5PX 0.03267 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03267 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02143 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039 + 25 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00032 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00093 + 31 3S 0.00000 0.00000 0.00000 0.00000 -0.00278 + 32 4PX -0.04476 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.04476 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00571 + 35 5PX -0.03267 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 -0.03267 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00175 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00041 + 39 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22802 + 17 3S 0.24073 0.27457 + 18 4PX 0.00000 0.00000 0.32943 + 19 4PY 0.00000 0.00000 0.00000 0.32943 + 20 4PZ 0.05933 0.13345 0.00000 0.00000 0.27610 + 21 5PX 0.00000 0.00000 0.22546 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.22546 0.00000 + 23 5PZ 0.05402 0.09264 0.00000 0.00000 0.14469 + 24 6D 0 0.00080 -0.00394 0.00000 0.00000 -0.01725 + 25 6D+1 0.00000 0.00000 -0.01687 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01687 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00093 -0.00278 0.00000 0.00000 -0.00571 + 30 2S -0.00495 0.00701 0.00000 0.00000 0.01141 + 31 3S 0.00701 0.02263 0.00000 0.00000 0.01338 + 32 4PX 0.00000 0.00000 -0.07083 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 -0.07083 0.00000 + 34 4PZ -0.01141 -0.01338 0.00000 0.00000 0.03883 + 35 5PX 0.00000 0.00000 -0.06663 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 -0.06663 0.00000 + 37 5PZ -0.00334 -0.00693 0.00000 0.00000 0.01353 + 38 6D 0 -0.00080 -0.00098 0.00000 0.00000 0.00176 + 39 6D+1 0.00000 0.00000 0.00317 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00317 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.15536 + 22 5PY 0.00000 0.15536 + 23 5PZ 0.00000 0.00000 0.07840 + 24 6D 0 0.00000 0.00000 -0.00858 0.00118 + 25 6D+1 -0.01115 0.00000 0.00000 0.00000 0.00101 + 26 6D-1 0.00000 -0.01115 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 -0.00175 0.00041 0.00000 + 30 2S 0.00000 0.00000 0.00334 -0.00080 0.00000 + 31 3S 0.00000 0.00000 0.00693 -0.00098 0.00000 + 32 4PX -0.06663 0.00000 0.00000 0.00000 -0.00317 + 33 4PY 0.00000 -0.06663 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.01353 -0.00176 0.00000 + 35 5PX -0.05780 0.00000 0.00000 0.00000 -0.00115 + 36 5PY 0.00000 -0.05780 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00423 -0.00044 0.00000 + 38 6D 0 0.00000 0.00000 0.00044 -0.00006 0.00000 + 39 6D+1 0.00115 0.00000 0.00000 0.00000 -0.00054 + 40 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00101 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 1.04460 + 30 2S 0.00000 0.00000 0.00000 -0.09082 0.22802 + 31 3S 0.00000 0.00000 0.00000 -0.11693 0.24073 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY -0.00317 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.02510 -0.05933 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY -0.00115 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.02143 -0.05402 + 38 6D 0 0.00000 0.00000 0.00000 -0.00039 0.00080 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3S 0.27457 + 32 4PX 0.00000 0.32943 + 33 4PY 0.00000 0.00000 0.32943 + 34 4PZ -0.13345 0.00000 0.00000 0.27610 + 35 5PX 0.00000 0.22546 0.00000 0.00000 0.15536 + 36 5PY 0.00000 0.00000 0.22546 0.00000 0.00000 + 37 5PZ -0.09264 0.00000 0.00000 0.14469 0.00000 + 38 6D 0 -0.00394 0.00000 0.00000 0.01725 0.00000 + 39 6D+1 0.00000 0.01687 0.00000 0.00000 0.01115 + 40 6D-1 0.00000 0.00000 0.01687 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PY 0.15536 + 37 5PZ 0.00000 0.07840 + 38 6D 0 0.00000 0.00858 0.00118 + 39 6D+1 0.00000 0.00000 0.00000 0.00101 + 40 6D-1 0.01115 0.00000 0.00000 0.00000 0.00101 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + 41 6D+2 0.00000 + 42 6D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03123 + 2 2S -0.06709 0.19635 + 3 3S -0.02560 0.06062 0.01887 + 4 4PX 0.00000 0.00000 0.00000 0.13599 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.13599 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.05124 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05124 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00759 0.02289 0.00747 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 + 16 2S -0.01556 0.01729 0.00914 0.00000 0.00000 + 17 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 + 20 4PZ 0.05605 -0.13861 -0.04121 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 + 23 5PZ 0.02990 -0.07130 -0.02085 0.00000 0.00000 + 24 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01027 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01027 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 + 30 2S -0.01556 0.01729 0.00914 0.00000 0.00000 + 31 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 + 34 4PZ -0.05605 0.13861 0.04121 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 + 37 5PZ -0.02990 0.07130 0.02085 0.00000 0.00000 + 38 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.01027 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.01027 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.25158 + 7 5PX 0.00000 0.01930 + 8 5PY 0.00000 0.00000 0.01930 + 9 5PZ -0.01538 0.00000 0.00000 0.00299 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00397 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02375 0.00000 0.00000 -0.00298 -0.00834 + 16 2S 0.04484 0.00000 0.00000 0.01214 0.01394 + 17 3S 0.00051 0.00000 0.00000 0.01596 0.01064 + 18 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 + 20 4PZ -0.17980 0.00000 0.00000 0.01867 -0.01096 + 21 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 + 23 5PZ -0.08183 0.00000 0.00000 0.01048 -0.00450 + 24 6D 0 0.01228 0.00000 0.00000 -0.00094 0.00111 + 25 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00387 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.02375 0.00000 0.00000 0.00298 -0.00834 + 30 2S -0.04484 0.00000 0.00000 -0.01214 0.01394 + 31 3S -0.00051 0.00000 0.00000 -0.01596 0.01064 + 32 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 + 34 4PZ -0.17980 0.00000 0.00000 0.01867 0.01096 + 35 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 + 37 5PZ -0.08183 0.00000 0.00000 0.01048 0.00450 + 38 6D 0 -0.01228 0.00000 0.00000 0.00094 0.00111 + 39 6D+1 0.00000 0.00387 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00387 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.01001 + 12 6D-1 0.00000 0.01001 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04460 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09082 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11693 + 18 4PX 0.04476 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.04476 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02510 + 21 5PX 0.03267 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03267 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02143 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039 + 25 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00032 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00093 + 31 3S 0.00000 0.00000 0.00000 0.00000 -0.00278 + 32 4PX -0.04476 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.04476 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00571 + 35 5PX -0.03267 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 -0.03267 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00175 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00041 + 39 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22802 + 17 3S 0.24073 0.27457 + 18 4PX 0.00000 0.00000 0.32943 + 19 4PY 0.00000 0.00000 0.00000 0.32943 + 20 4PZ 0.05933 0.13345 0.00000 0.00000 0.27610 + 21 5PX 0.00000 0.00000 0.22546 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.22546 0.00000 + 23 5PZ 0.05402 0.09264 0.00000 0.00000 0.14469 + 24 6D 0 0.00080 -0.00394 0.00000 0.00000 -0.01725 + 25 6D+1 0.00000 0.00000 -0.01687 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01687 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00093 -0.00278 0.00000 0.00000 -0.00571 + 30 2S -0.00495 0.00701 0.00000 0.00000 0.01141 + 31 3S 0.00701 0.02263 0.00000 0.00000 0.01338 + 32 4PX 0.00000 0.00000 -0.07083 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 -0.07083 0.00000 + 34 4PZ -0.01141 -0.01338 0.00000 0.00000 0.03883 + 35 5PX 0.00000 0.00000 -0.06663 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 -0.06663 0.00000 + 37 5PZ -0.00334 -0.00693 0.00000 0.00000 0.01353 + 38 6D 0 -0.00080 -0.00098 0.00000 0.00000 0.00176 + 39 6D+1 0.00000 0.00000 0.00317 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00317 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.15536 + 22 5PY 0.00000 0.15536 + 23 5PZ 0.00000 0.00000 0.07840 + 24 6D 0 0.00000 0.00000 -0.00858 0.00118 + 25 6D+1 -0.01115 0.00000 0.00000 0.00000 0.00101 + 26 6D-1 0.00000 -0.01115 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 -0.00175 0.00041 0.00000 + 30 2S 0.00000 0.00000 0.00334 -0.00080 0.00000 + 31 3S 0.00000 0.00000 0.00693 -0.00098 0.00000 + 32 4PX -0.06663 0.00000 0.00000 0.00000 -0.00317 + 33 4PY 0.00000 -0.06663 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.01353 -0.00176 0.00000 + 35 5PX -0.05780 0.00000 0.00000 0.00000 -0.00115 + 36 5PY 0.00000 -0.05780 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00423 -0.00044 0.00000 + 38 6D 0 0.00000 0.00000 0.00044 -0.00006 0.00000 + 39 6D+1 0.00115 0.00000 0.00000 0.00000 -0.00054 + 40 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00101 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 1.04460 + 30 2S 0.00000 0.00000 0.00000 -0.09082 0.22802 + 31 3S 0.00000 0.00000 0.00000 -0.11693 0.24073 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY -0.00317 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.02510 -0.05933 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY -0.00115 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.02143 -0.05402 + 38 6D 0 0.00000 0.00000 0.00000 -0.00039 0.00080 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3S 0.27457 + 32 4PX 0.00000 0.32943 + 33 4PY 0.00000 0.00000 0.32943 + 34 4PZ -0.13345 0.00000 0.00000 0.27610 + 35 5PX 0.00000 0.22546 0.00000 0.00000 0.15536 + 36 5PY 0.00000 0.00000 0.22546 0.00000 0.00000 + 37 5PZ -0.09264 0.00000 0.00000 0.14469 0.00000 + 38 6D 0 -0.00394 0.00000 0.00000 0.01725 0.00000 + 39 6D+1 0.00000 0.01687 0.00000 0.00000 0.01115 + 40 6D-1 0.00000 0.00000 0.01687 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PY 0.15536 + 37 5PZ 0.00000 0.07840 + 38 6D 0 0.00000 0.00858 0.00118 + 39 6D+1 0.00000 0.00000 0.00000 0.00101 + 40 6D-1 0.01115 0.00000 0.00000 0.00000 0.00101 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + 41 6D+2 0.00000 + 42 6D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06247 + 2 2S -0.02766 0.39270 + 3 3S -0.00919 0.09705 0.03774 + 4 4PX 0.00000 0.00000 0.00000 0.27197 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.27197 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.05439 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05439 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00066 -0.00050 0.00000 0.00000 + 16 2S -0.00036 0.00686 0.00555 0.00000 0.00000 + 17 3S -0.00011 -0.02070 -0.00430 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.02769 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.02769 + 20 4PZ -0.00287 0.06122 0.01153 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.04995 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.04995 + 23 5PZ -0.00967 0.08469 0.02050 0.00000 0.00000 + 24 6D 0 -0.00045 0.00397 0.00031 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00373 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 -0.00066 -0.00050 0.00000 0.00000 + 30 2S -0.00036 0.00686 0.00555 0.00000 0.00000 + 31 3S -0.00011 -0.02070 -0.00430 0.00000 0.00000 + 32 4PX 0.00000 0.00000 0.00000 0.02769 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.02769 + 34 4PZ -0.00287 0.06122 0.01153 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.04995 0.00000 + 36 5PY 0.00000 0.00000 0.00000 0.00000 0.04995 + 37 5PZ -0.00967 0.08469 0.02050 0.00000 0.00000 + 38 6D 0 -0.00045 0.00397 0.00031 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00373 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.50316 + 7 5PX 0.00000 0.03861 + 8 5PY 0.00000 0.00000 0.03861 + 9 5PZ -0.01633 0.00000 0.00000 0.00597 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00794 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.00257 0.00000 0.00000 -0.00055 -0.00205 + 16 2S 0.02740 0.00000 0.00000 0.01092 0.01214 + 17 3S 0.00037 0.00000 0.00000 0.02046 0.00599 + 18 4PX 0.00000 0.01562 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.01562 0.00000 0.00000 + 20 4PZ 0.10554 0.00000 0.00000 -0.00171 0.00574 + 21 5PX 0.00000 0.03430 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.03430 0.00000 0.00000 + 23 5PZ 0.04176 0.00000 0.00000 0.00065 -0.00046 + 24 6D 0 0.00539 0.00000 0.00000 0.00007 0.00015 + 25 6D+1 0.00000 0.00070 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00070 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S -0.00257 0.00000 0.00000 -0.00055 -0.00205 + 30 2S 0.02740 0.00000 0.00000 0.01092 0.01214 + 31 3S 0.00037 0.00000 0.00000 0.02046 0.00599 + 32 4PX 0.00000 0.01562 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.01562 0.00000 0.00000 + 34 4PZ 0.10554 0.00000 0.00000 -0.00171 0.00574 + 35 5PX 0.00000 0.03430 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.03430 0.00000 0.00000 + 37 5PZ 0.04176 0.00000 0.00000 0.00065 -0.00046 + 38 6D 0 0.00539 0.00000 0.00000 0.00007 0.00015 + 39 6D+1 0.00000 0.00070 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00070 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.02002 + 12 6D-1 0.00000 0.02002 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.08920 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04090 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04299 + 18 4PX 0.02495 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02495 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.02529 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.02529 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00102 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00102 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PX 0.02495 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.02495 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PX 0.02529 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00000 0.02529 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00102 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00102 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.45604 + 17 3S 0.38142 0.54914 + 18 4PX 0.00000 0.00000 0.65886 + 19 4PY 0.00000 0.00000 0.00000 0.65886 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.55219 + 21 5PX 0.00000 0.00000 0.22604 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.22604 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14506 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 2S 0.00000 0.00013 0.00000 0.00000 0.00000 + 31 3S 0.00013 0.00244 0.00000 0.00000 -0.00035 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 -0.00035 0.00000 0.00000 -0.00003 + 35 5PX 0.00000 0.00000 -0.00093 0.00000 0.00000 + 36 5PY 0.00000 0.00000 0.00000 -0.00093 0.00000 + 37 5PZ -0.00029 -0.00207 0.00000 0.00000 -0.00142 + 38 6D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.31072 + 22 5PY 0.00000 0.31072 + 23 5PZ 0.00000 0.00000 0.15680 + 24 6D 0 0.00000 0.00000 0.00000 0.00235 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00202 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 30 2S 0.00000 0.00000 -0.00029 0.00000 0.00000 + 31 3S 0.00000 0.00000 -0.00207 -0.00003 0.00000 + 32 4PX -0.00093 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.00093 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 -0.00142 0.00000 0.00000 + 35 5PX -0.00810 0.00000 0.00000 0.00000 0.00003 + 36 5PY 0.00000 -0.00810 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 -0.00256 -0.00004 0.00000 + 38 6D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 39 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00202 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 2.08920 + 30 2S 0.00000 0.00000 0.00000 -0.04090 0.45604 + 31 3S 0.00000 0.00000 0.00000 -0.04299 0.38142 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3S 0.54914 + 32 4PX 0.00000 0.65886 + 33 4PY 0.00000 0.00000 0.65886 + 34 4PZ 0.00000 0.00000 0.00000 0.55219 + 35 5PX 0.00000 0.22604 0.00000 0.00000 0.31072 + 36 5PY 0.00000 0.00000 0.22604 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.14506 0.00000 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PY 0.31072 + 37 5PZ 0.00000 0.15680 + 38 6D 0 0.00000 0.00000 0.00235 + 39 6D+1 0.00000 0.00000 0.00000 0.00202 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00202 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + 41 6D+2 0.00000 + 42 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99871 0.99935 0.99935 0.00000 + 2 2S 0.73283 0.36642 0.36642 0.00000 + 3 3S 0.19177 0.09589 0.09589 0.00000 + 4 4PX 0.48910 0.24455 0.24455 0.00000 + 5 4PY 0.48910 0.24455 0.24455 0.00000 + 6 4PZ 0.84262 0.42131 0.42131 0.00000 + 7 5PX 0.19426 0.09713 0.09713 0.00000 + 8 5PY 0.19426 0.09713 0.09713 0.00000 + 9 5PZ 0.04933 0.02466 0.02466 0.00000 + 10 6D 0 0.05096 0.02548 0.02548 0.00000 + 11 6D+1 0.12255 0.06127 0.06127 0.00000 + 12 6D-1 0.12255 0.06127 0.06127 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 1.99899 0.99949 0.99949 0.00000 + 16 2S 0.85890 0.42945 0.42945 0.00000 + 17 3S 0.88942 0.44471 0.44471 0.00000 + 18 4PX 0.95223 0.47612 0.47612 0.00000 + 19 4PY 0.95223 0.47612 0.47612 0.00000 + 20 4PZ 0.87490 0.43745 0.43745 0.00000 + 21 5PX 0.63731 0.31865 0.31865 0.00000 + 22 5PY 0.63731 0.31865 0.31865 0.00000 + 23 5PZ 0.43297 0.21648 0.21648 0.00000 + 24 6D 0 0.01172 0.00586 0.00586 0.00000 + 25 6D+1 0.00750 0.00375 0.00375 0.00000 + 26 6D-1 0.00750 0.00375 0.00375 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 O 1S 1.99899 0.99949 0.99949 0.00000 + 30 2S 0.85890 0.42945 0.42945 0.00000 + 31 3S 0.88942 0.44471 0.44471 0.00000 + 32 4PX 0.95223 0.47612 0.47612 0.00000 + 33 4PY 0.95223 0.47612 0.47612 0.00000 + 34 4PZ 0.87490 0.43745 0.43745 0.00000 + 35 5PX 0.63731 0.31865 0.31865 0.00000 + 36 5PY 0.63731 0.31865 0.31865 0.00000 + 37 5PZ 0.43297 0.21648 0.21648 0.00000 + 38 6D 0 0.01172 0.00586 0.00586 0.00000 + 39 6D+1 0.00750 0.00375 0.00375 0.00000 + 40 6D-1 0.00750 0.00375 0.00375 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 3.976469 0.750786 0.750786 + 2 O 0.750786 7.538254 -0.028060 + 3 O 0.750786 -0.028060 7.538254 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.521959 0.000000 + 2 O -0.260980 0.000000 + 3 O -0.260980 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.521959 0.000000 + 2 O -0.260980 0.000000 + 3 O -0.260980 0.000000 + Electronic spatial extent (au): = 113.6502 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.5343 YY= -14.5343 ZZ= -19.8696 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.7784 YY= 1.7784 ZZ= -3.5569 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4576 YYYY= -10.4576 ZZZZ= -101.5999 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4859 XXZZ= -18.2382 YYZZ= -18.2382 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.824738077283D+01 E-N=-5.595463050431D+02 KE= 1.873416547598D+02 + Symmetry AG KE= 1.013635173080D+02 + Symmetry B1G KE= 1.403532473456D-33 + Symmetry B2G KE= 4.689436232325D+00 + Symmetry B3G KE= 4.689436232325D+00 + Symmetry AU KE= 1.503675362517D-34 + Symmetry B1U KE= 6.926615681851D+01 + Symmetry B2U KE= 3.666554084338D+00 + Symmetry B3U KE= 3.666554084338D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -20.651995 29.201224 + 2 (SGG)--O -20.651962 29.200947 + 3 (SGG)--O -11.470138 16.027922 + 4 (SGG)--O -1.528280 2.757357 + 5 (SGU)--O -1.474595 2.857750 + 6 (SGG)--O -0.794933 2.695533 + 7 (SGU)--O -0.736399 2.574105 + 8 (PIU)--O -0.707525 1.833277 + 9 (PIU)--O -0.707525 1.833277 + 10 (PIG)--O -0.536128 2.344718 + 11 (PIG)--O -0.536128 2.344718 + 12 (PIU)--V 0.215089 2.073009 + 13 (PIU)--V 0.215089 2.073009 + 14 (SGG)--V 0.250893 1.627431 + 15 (SGU)--V 0.487595 1.106593 + 16 (PIU)--V 0.601678 1.828852 + 17 (PIU)--V 0.601678 1.828852 + 18 (SGG)--V 0.768430 3.138164 + 19 (SGU)--V 0.986141 2.656363 + 20 (SGG)--V 1.049279 2.290491 + 21 (PIG)--V 1.124254 2.878147 + 22 (PIG)--V 1.124254 2.878147 + 23 (DLTG)--V 1.255229 1.925760 + 24 (DLTG)--V 1.255229 1.925760 + 25 (PIU)--V 1.375658 3.711929 + 26 (PIU)--V 1.375658 3.711929 + 27 (SGU)--V 1.453673 5.438522 + 28 (PIG)--V 1.575872 3.235605 + 29 (PIG)--V 1.575872 3.235605 + 30 (SGG)--V 1.863404 3.814770 + 31 (SGU)--V 2.323740 4.551204 + 32 (DLTU)--V 2.872516 4.147645 + 33 (DLTU)--V 2.872516 4.147645 + 34 (DLTG)--V 3.012449 4.264037 + 35 (DLTG)--V 3.012449 4.264037 + 36 (SGG)--V 3.109046 6.489562 + 37 (PIU)--V 3.117203 4.582678 + 38 (PIU)--V 3.117203 4.582678 + 39 (SGG)--V 3.757700 5.632379 + 40 (PIG)--V 3.871180 5.212370 + 41 (PIG)--V 3.871180 5.212370 + 42 (SGU)--V 3.927756 6.033513 + Total kinetic energy from orbitals= 1.873416547598D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.16287946\X,1,1 + .,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State= + 1-SGG\HF=-187.650554\MP2=-188.1327574\MP3=-188.1189299\PUHF=-187.65055 + 4\PMP2-0=-188.1327574\MP4SDQ=-188.1327887\CCSD=-188.1296389\CCSD(T)=-1 + 88.1477187\RMSD=7.141e-09\PG=D*H [O(C1),C*(O1.O1)]\\@ + + + EDUCATION DOESN'T COST + ... IT PAYS! + + -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 + Job cpu time: 0 days 0 hours 0 minutes 45.9 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:52:58 2019. diff --git a/Ref/Molecules/g09/VDZ/CO2.xyz b/Ref/Molecules/g09/VDZ/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/Ref/Molecules/g09/VDZ/CS.inp b/Ref/Molecules/g09/VDZ/CS.inp new file mode 100644 index 0000000..9115469 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CS.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/Ref/Molecules/g09/VDZ/CS.out b/Ref/Molecules/g09/VDZ/CS.out new file mode 100644 index 0000000..c61199d --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CS.out @@ -0,0 +1,1441 @@ + Entering Gaussian System, Link 0=g09 + Input=CS.inp + Output=CS.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39876.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39877. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:52:58 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + Variables: + CS 1.54093 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 32 + AtmWgt= 12.0000000 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 6.0000000 16.0000000 + Leave Link 101 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.540932 + --------------------------------------------------------------------- + Stoichiometry CS + Framework group C*V[C*(CS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.120678 + 2 16 0 0.000000 0.000000 0.420254 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 + Leave Link 202 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.117774379459 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.117774379459 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.117774379459 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.794165392297 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.794165392297 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.794165392297 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.794165392297 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.794165392297 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.794165392297 + 0.4790000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 32.9677148309 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 2.08D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -434.933692632032 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014682. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -435.215094623153 + DIIS: error= 5.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -435.215094623153 IErMin= 1 ErrMin= 5.19D-02 + ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.466 Goal= None Shift= 0.000 + GapD= 0.466 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.45D-02 MaxDP=1.05D-01 OVMax= 2.33D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -435.256720154552 Delta-E= -0.041625531399 Rises=F Damp=F + DIIS: error= 3.93D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -435.256720154552 IErMin= 2 ErrMin= 3.93D-02 + ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 + Coeff-Com: 0.402D+00 0.598D+00 + Coeff-En: 0.363D+00 0.637D+00 + Coeff: 0.386D+00 0.614D+00 + Gap= 0.513 Goal= None Shift= 0.000 + RMSDP=8.76D-03 MaxDP=1.10D-01 DE=-4.16D-02 OVMax= 1.05D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -435.326978835070 Delta-E= -0.070258680518 Rises=F Damp=F + DIIS: error= 6.74D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -435.326978835070 IErMin= 3 ErrMin= 6.74D-03 + ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 6.16D-02 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 + Coeff-Com: -0.574D-01 0.513D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.536D-01 0.478D-01 0.101D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.39D-03 MaxDP=1.10D-02 DE=-7.03D-02 OVMax= 2.62D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -435.329243177906 Delta-E= -0.002264342836 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -435.329243177906 IErMin= 4 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.19D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: 0.151D-01-0.715D-01-0.340D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.149D-01-0.704D-01-0.334D+00 0.139D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=7.98D-04 MaxDP=1.08D-02 DE=-2.26D-03 OVMax= 7.06D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -435.329495577799 Delta-E= -0.000252399893 Rises=F Damp=F + DIIS: error= 4.04D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -435.329495577799 IErMin= 5 ErrMin= 4.04D-04 + ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 + Coeff-Com: -0.327D-02 0.151D-01 0.768D-01-0.512D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.325D-02 0.150D-01 0.765D-01-0.510D+00 0.142D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=2.59D-04 MaxDP=2.42D-03 DE=-2.52D-04 OVMax= 2.72D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -435.329515197342 Delta-E= -0.000019619543 Rises=F Damp=F + DIIS: error= 7.60D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -435.329515197342 IErMin= 6 ErrMin= 7.60D-05 + ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 6.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01 + Coeff: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=6.11D-05 MaxDP=6.08D-04 DE=-1.96D-05 OVMax= 5.98D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -435.329516156675 Delta-E= -0.000000959333 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -435.329516156675 IErMin= 7 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 2.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01 + Coeff: 0.111D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=7.25D-06 MaxDP=6.29D-05 DE=-9.59D-07 OVMax= 6.83D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -435.329516173366 Delta-E= -0.000000016691 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -435.329516173366 IErMin= 8 ErrMin= 2.70D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 6.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02 + Coeff-Com: -0.210D+00 0.121D+01 + Coeff: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02 + Coeff: -0.210D+00 0.121D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=1.51D-05 DE=-1.67D-08 OVMax= 1.09D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -435.329516173781 Delta-E= -0.000000000415 Rises=F Damp=F + DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -435.329516173781 IErMin= 9 ErrMin= 1.92D-07 + ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02 + Coeff-Com: 0.184D-01-0.199D+00 0.118D+01 + Coeff: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02 + Coeff: 0.184D-01-0.199D+00 0.118D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=8.09D-08 MaxDP=9.55D-07 DE=-4.15D-10 OVMax= 7.58D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -435.329516173783 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -435.329516173783 IErMin=10 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03 + Coeff-Com: -0.507D-03 0.203D-01-0.223D+00 0.120D+01 + Coeff: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03 + Coeff: -0.507D-03 0.203D-01-0.223D+00 0.120D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=1.72D-08 MaxDP=1.88D-07 DE=-2.10D-12 OVMax= 1.15D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -435.329516173783 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.55D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -435.329516173783 IErMin=11 ErrMin= 5.55D-09 + ErrMax= 5.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-16 BMatP= 1.92D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04 + Coeff-Com: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01 + Coeff: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04 + Coeff: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=2.35D-09 MaxDP=2.27D-08 DE=-3.98D-13 OVMax= 1.49D-08 + + SCF Done: E(ROHF) = -435.329516174 A.U. after 11 cycles + NFock= 11 Conv=0.23D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.353061060875D+02 PE=-1.100698555494D+03 EE= 1.970952184021D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.16D-04 + Largest core mixing into a valence orbital is 1.54D-04 + Largest valence mixing into a core orbital is 3.16D-04 + Largest core mixing into a valence orbital is 1.54D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.1229571447D-16 + Leave Link 801 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33356627 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 807726 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33356627 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805677 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1636360160D-01 E2= -0.3177112091D-01 + alpha-beta T2 = 0.8998430819D-01 E2= -0.1801797903D+00 + beta-beta T2 = 0.1636360160D-01 E2= -0.3177112091D-01 + ANorm= 0.1059580819D+01 + E2 = -0.2437220321D+00 EUMP2 = -0.43557323820593D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43532951617D+03 E(PMP2)= -0.43557323821D+03 + Leave Link 804 at Mon Mar 25 23:53:00 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.17699092D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.7843728D-02 conv= 1.00D-05. + RLE energy= -0.2365929872 + E3= -0.10355234D-01 EROMP3= -0.43558359344D+03 + E4(SDQ)= -0.83717747D-02 ROMP4(SDQ)= -0.43559196521D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23637817 E(Corr)= -435.56589435 + NORM(A)= 0.10557185D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.0135277D-01 conv= 1.00D-05. + RLE energy= -0.2387337367 + DE(Corr)= -0.24600610 E(CORR)= -435.57552228 Delta=-9.63D-03 + NORM(A)= 0.10564865D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2330726D-01 conv= 1.00D-05. + RLE energy= -0.2480682299 + DE(Corr)= -0.24869681 E(CORR)= -435.57821298 Delta=-2.69D-03 + NORM(A)= 0.10622537D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1417230D-01 conv= 1.00D-05. + RLE energy= -0.2611882458 + DE(Corr)= -0.25258450 E(CORR)= -435.58210067 Delta=-3.89D-03 + NORM(A)= 0.10767244D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3381519D-02 conv= 1.00D-05. + RLE energy= -0.2606674795 + DE(Corr)= -0.26113369 E(CORR)= -435.59064986 Delta=-8.55D-03 + NORM(A)= 0.10764731D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.3619840D-03 conv= 1.00D-05. + RLE energy= -0.2607879773 + DE(Corr)= -0.26065105 E(CORR)= -435.59016723 Delta= 4.83D-04 + NORM(A)= 0.10769065D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4599369D-03 conv= 1.00D-05. + RLE energy= -0.2607726905 + DE(Corr)= -0.26077418 E(CORR)= -435.59029035 Delta=-1.23D-04 + NORM(A)= 0.10769315D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2305927D-04 conv= 1.00D-05. + RLE energy= -0.2607779623 + DE(Corr)= -0.26078086 E(CORR)= -435.59029703 Delta=-6.68D-06 + NORM(A)= 0.10769313D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3008101D-04 conv= 1.00D-05. + RLE energy= -0.2607759508 + DE(Corr)= -0.26077567 E(CORR)= -435.59029184 Delta= 5.19D-06 + NORM(A)= 0.10769312D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8425975D-05 conv= 1.00D-05. + RLE energy= -0.2607767489 + DE(Corr)= -0.26077643 E(CORR)= -435.59029261 Delta=-7.66D-07 + NORM(A)= 0.10769319D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4460986D-05 conv= 1.00D-05. + RLE energy= -0.2607764913 + DE(Corr)= -0.26077638 E(CORR)= -435.59029256 Delta= 4.84D-08 + NORM(A)= 0.10769323D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.1613346D-06 conv= 1.00D-05. + RLE energy= -0.2607766667 + DE(Corr)= -0.26077668 E(CORR)= -435.59029286 Delta=-2.98D-07 + NORM(A)= 0.10769324D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0008405D-06 conv= 1.00D-05. + RLE energy= -0.2607766534 + DE(Corr)= -0.26077663 E(CORR)= -435.59029280 Delta= 5.69D-08 + NORM(A)= 0.10769325D+01 + CI/CC converged in 13 iterations to DelEn= 5.69D-08 Conv= 1.00D-07 ErrA1= 2.00D-06 Conv= 1.00D-05 + Largest amplitude= 9.92D-02 + Time for triples= 4.42 seconds. + T4(CCSD)= -0.16166602D-01 + T5(CCSD)= 0.18173705D-02 + CCSD(T)= -0.43560464203D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499 + Alpha occ. eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995 + Alpha occ. eigenvalues -- -0.45995 + Alpha virt. eigenvalues -- 0.06902 0.06902 0.27388 0.54310 0.62643 + Alpha virt. eigenvalues -- 0.62643 0.65981 0.73646 0.75440 0.75440 + Alpha virt. eigenvalues -- 0.77583 0.77583 0.85627 0.85627 1.06939 + Alpha virt. eigenvalues -- 1.40375 1.41436 1.41436 1.73049 1.73049 + Alpha virt. eigenvalues -- 2.12001 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499 + 1 1 C 1S 0.00000 0.99754 -0.00052 0.00076 0.00000 + 2 2S -0.00007 0.01492 -0.00128 -0.00057 0.00000 + 3 3S 0.00023 -0.00396 0.00549 -0.00037 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 6 4PZ -0.00005 0.00288 -0.00055 -0.00101 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00009 + 9 5PZ 0.00010 -0.00123 0.00229 -0.00007 0.00000 + 10 6D 0 -0.00005 0.00130 -0.00045 -0.00061 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00011 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 1.00125 -0.00006 -0.27501 -0.00052 0.00000 + 16 2S -0.00444 -0.00001 1.03548 0.00194 0.00000 + 17 3S 0.00077 -0.00069 0.03494 -0.00093 0.00000 + 18 4S -0.00059 0.00147 -0.01458 0.00025 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99642 + 21 5PZ -0.00003 -0.00010 -0.00121 0.99621 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.01081 + 24 6PZ -0.00003 0.00092 -0.00136 0.01109 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00069 + 27 7PZ 0.00014 -0.00059 0.00320 -0.00069 0.00000 + 28 8D 0 0.00000 -0.00104 0.00026 -0.00024 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995 + 1 1 C 1S 0.00000 -0.12687 0.13997 0.09223 0.00000 + 2 2S 0.00000 0.27644 -0.33635 -0.19257 0.00000 + 3 3S 0.00000 0.16848 -0.33003 -0.43624 0.00000 + 4 4PX 0.00005 0.00000 0.00000 0.00000 0.27628 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.18348 0.00250 0.48684 0.00000 + 7 5PX 0.00009 0.00000 0.00000 0.00000 0.17493 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.03462 0.02012 0.25814 0.00000 + 10 6D 0 0.00000 0.03124 -0.00382 0.03600 0.00000 + 11 6D+1 0.00011 0.00000 0.00000 0.00000 0.04840 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.06159 0.04782 -0.00069 0.00000 + 16 2S 0.00000 -0.22678 -0.18224 0.01979 0.00000 + 17 3S 0.00000 0.38861 0.31186 0.01965 0.00000 + 18 4S 0.00000 0.30465 0.45057 -0.17493 0.00000 + 19 5PX 0.99642 0.00000 0.00000 0.00000 -0.21562 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.07810 -0.14460 0.15596 0.00000 + 22 6PX 0.01081 0.00000 0.00000 0.00000 0.49356 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 -0.14427 0.32301 -0.35475 0.00000 + 25 7PX -0.00069 0.00000 0.00000 0.00000 0.40690 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 -0.03291 0.16550 -0.20825 0.00000 + 28 8D 0 0.00000 0.04331 -0.04155 0.03313 0.00000 + 29 8D+1 0.00004 0.00000 0.00000 0.00000 -0.05926 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O V V V V + Eigenvalues -- -0.45995 0.06902 0.06902 0.27388 0.54310 + 1 1 C 1S 0.00000 0.00000 0.00000 0.09254 -0.04526 + 2 2S 0.00000 0.00000 0.00000 -0.19252 -0.33169 + 3 3S 0.00000 0.00000 0.00000 -1.88519 1.40926 + 4 4PX 0.00000 0.00000 0.45320 0.00000 0.00000 + 5 4PY 0.27628 0.45320 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.30000 -0.40164 + 7 5PX 0.00000 0.00000 0.66447 0.00000 0.00000 + 8 5PY 0.17493 0.66447 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -1.27865 1.61280 + 10 6D 0 0.00000 0.00000 0.00000 -0.04080 -0.00477 + 11 6D+1 0.00000 0.00000 0.02068 0.00000 0.00000 + 12 6D-1 0.04840 0.02068 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.01740 -0.05433 + 16 2S 0.00000 0.00000 0.00000 -0.17639 -0.06060 + 17 3S 0.00000 0.00000 0.00000 -0.04593 -0.84428 + 18 4S 0.00000 0.00000 0.00000 1.97627 -0.56838 + 19 5PX 0.00000 0.00000 0.12579 0.00000 0.00000 + 20 5PY -0.21562 0.12579 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.05092 -0.01179 + 22 6PX 0.00000 0.00000 -0.28213 0.00000 0.00000 + 23 6PY 0.49356 -0.28213 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 -0.05457 0.14987 + 25 7PX 0.00000 0.00000 -0.56808 0.00000 0.00000 + 26 7PY 0.40690 -0.56808 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 -1.85444 0.59554 + 28 8D 0 0.00000 0.00000 0.00000 -0.17037 -0.38683 + 29 8D+1 0.00000 0.00000 -0.11166 0.00000 0.00000 + 30 8D-1 -0.05926 -0.11166 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.62643 0.62643 0.65981 0.73646 0.75440 + 1 1 C 1S 0.00000 0.00000 0.05337 -0.00468 0.00000 + 2 2S 0.00000 0.00000 -0.53362 -0.53834 0.00000 + 3 3S 0.00000 0.00000 0.12646 -0.33789 0.00000 + 4 4PX 0.43014 0.00000 0.00000 0.00000 -0.88025 + 5 4PY 0.00000 0.43014 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.32732 0.53529 0.00000 + 7 5PX -0.47944 0.00000 0.00000 0.00000 1.14552 + 8 5PY 0.00000 -0.47944 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.88141 -0.65471 0.00000 + 10 6D 0 0.00000 0.00000 0.00722 -0.22540 0.00000 + 11 6D+1 0.14547 0.00000 0.00000 0.00000 0.00507 + 12 6D-1 0.00000 0.14547 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.06024 -0.03840 0.00000 + 16 2S 0.00000 0.00000 -0.13017 -0.08241 0.00000 + 17 3S 0.00000 0.00000 -1.03418 -0.64887 0.00000 + 18 4S 0.00000 0.00000 1.60900 1.24081 0.00000 + 19 5PX -0.23175 0.00000 0.00000 0.00000 -0.18317 + 20 5PY 0.00000 -0.23175 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.19141 -0.23223 0.00000 + 22 6PX 0.92868 0.00000 0.00000 0.00000 0.73294 + 23 6PY 0.00000 0.92868 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 -0.77216 0.86959 0.00000 + 25 7PX -0.80795 0.00000 0.00000 0.00000 -1.01490 + 26 7PY 0.00000 -0.80795 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.42615 -1.20113 0.00000 + 28 8D 0 0.00000 0.00000 -0.08341 0.31924 0.00000 + 29 8D+1 -0.30325 0.00000 0.00000 0.00000 0.09369 + 30 8D-1 0.00000 -0.30325 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.75440 0.77583 0.77583 0.85627 0.85627 + 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.43050 + 5 4PY -0.88025 0.00000 0.00000 0.43050 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.06849 + 8 5PY 1.14552 0.00000 0.00000 0.06849 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.19022 + 12 6D-1 0.00507 0.00000 0.00000 -0.19022 0.00000 + 13 6D+2 0.00000 0.00000 0.15432 0.00000 0.00000 + 14 6D-2 0.00000 0.15432 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 -0.09771 + 20 5PY -0.18317 0.00000 0.00000 -0.09771 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.40914 + 23 6PY 0.73294 0.00000 0.00000 0.40914 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 -0.43438 + 26 7PY -1.01490 0.00000 0.00000 -0.43438 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.85842 + 30 8D-1 0.09369 0.00000 0.00000 0.85842 0.00000 + 31 8D+2 0.00000 0.00000 0.97072 0.00000 0.00000 + 32 8D-2 0.00000 0.97072 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.06939 1.40375 1.41436 1.41436 1.73049 + 1 1 C 1S -0.02515 0.02793 0.00000 0.00000 0.00000 + 2 2S -1.62836 -0.65466 0.00000 0.00000 0.00000 + 3 3S 4.54159 -0.73517 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00745 + 6 4PZ -0.05868 -0.85925 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.38793 + 9 5PZ 1.99507 -0.04757 0.00000 0.00000 0.00000 + 10 6D 0 0.06413 0.21114 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 1.13038 + 13 6D+2 0.00000 0.00000 0.00000 0.99456 0.00000 + 14 6D-2 0.00000 0.00000 0.99456 0.00000 0.00000 + 15 2 S 1S 0.07866 -0.02349 0.00000 0.00000 0.00000 + 16 2S 0.32103 -0.20916 0.00000 0.00000 0.00000 + 17 3S 1.58297 -0.65906 0.00000 0.00000 0.00000 + 18 4S -4.52905 1.41850 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.06072 + 21 5PZ 0.05210 0.06921 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.22574 + 24 6PZ -0.11886 -0.12729 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.29605 + 27 7PZ 2.16965 -0.90149 0.00000 0.00000 0.00000 + 28 8D 0 -0.25576 1.09003 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.72015 + 31 8D+2 0.00000 0.00000 0.00000 -0.26583 0.00000 + 32 8D-2 0.00000 0.00000 -0.26583 0.00000 0.00000 + 31 32 + V V + Eigenvalues -- 1.73049 2.12001 + 1 1 C 1S 0.00000 -0.09241 + 2 2S 0.00000 -0.33516 + 3 3S 0.00000 2.90495 + 4 4PX 0.00745 0.00000 + 5 4PY 0.00000 0.00000 + 6 4PZ 0.00000 0.59225 + 7 5PX 0.38793 0.00000 + 8 5PY 0.00000 0.00000 + 9 5PZ 0.00000 1.74135 + 10 6D 0 0.00000 1.46526 + 11 6D+1 1.13038 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 + 15 2 S 1S 0.00000 -0.02017 + 16 2S 0.00000 0.10290 + 17 3S 0.00000 -0.19015 + 18 4S 0.00000 -2.64578 + 19 5PX 0.06072 0.00000 + 20 5PY 0.00000 0.00000 + 21 5PZ 0.00000 -0.19752 + 22 6PX -0.22574 0.00000 + 23 6PY 0.00000 0.00000 + 24 6PZ 0.00000 1.21867 + 25 7PX -0.29605 0.00000 + 26 7PY 0.00000 0.00000 + 27 7PZ 0.00000 1.14683 + 28 8D 0 0.00000 -0.87093 + 29 8D+1 0.72015 0.00000 + 30 8D-1 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03929 + 2 2S -0.08503 0.22686 + 3 3S -0.11176 0.24152 0.32766 + 4 4PX 0.00000 0.00000 0.00000 0.07633 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.07633 + 6 4PZ 0.02485 -0.04383 -0.18231 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.04833 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04833 + 9 5PZ 0.02101 -0.04693 -0.11340 0.00000 0.00000 + 10 6D 0 0.00012 0.00301 -0.00919 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01337 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01337 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S -0.00110 0.00136 -0.00638 0.00000 0.00000 + 16 2S 0.00455 -0.00653 0.01898 0.00000 0.00000 + 17 3S -0.00455 -0.00131 -0.04583 0.00000 0.00000 + 18 4S 0.00976 -0.03361 -0.02115 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.05952 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.05952 + 21 5PZ -0.01511 0.03963 -0.00752 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.13636 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.13636 + 24 6PZ 0.03173 -0.08020 0.02383 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.11242 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.11242 + 27 7PZ 0.00754 -0.02467 0.03070 0.00000 0.00000 + 28 8D 0 -0.00929 0.01955 0.00656 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.01637 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01637 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.27069 + 7 5PX 0.00000 0.03060 + 8 5PY 0.00000 0.00000 0.03060 + 9 5PZ 0.13207 0.00000 0.00000 0.06825 + 10 6D 0 0.02325 0.00000 0.00000 0.01029 0.00229 + 11 6D+1 0.00000 0.00847 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00847 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.01119 0.00000 0.00000 0.00238 0.00179 + 16 2S -0.03300 0.00000 0.00000 -0.00404 -0.00614 + 17 3S 0.08163 0.00000 0.00000 0.02488 0.01164 + 18 4S -0.02812 0.00000 0.00000 -0.02558 0.00151 + 19 5PX 0.00000 -0.03763 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.03763 0.00000 0.00000 + 21 5PZ 0.08888 0.00000 0.00000 0.03999 0.00799 + 22 6PX 0.00000 0.08634 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.08634 0.00000 0.00000 + 24 6PZ -0.19837 0.00000 0.00000 -0.09008 -0.01851 + 25 7PX 0.00000 0.07118 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.07118 0.00000 0.00000 + 27 7PZ -0.10701 0.00000 0.00000 -0.05156 -0.00916 + 28 8D 0 0.02397 0.00000 0.00000 0.00922 0.00270 + 29 8D+1 0.00000 -0.01037 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.01037 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00234 + 12 6D-1 0.00000 0.00234 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08422 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31191 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03000 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04385 + 19 5PX -0.01032 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.01032 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00243 + 22 6PX 0.02389 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.02389 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00714 + 25 7PX 0.01969 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.01969 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00529 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00059 + 29 8D+1 -0.00287 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.15727 + 17 3S -0.10839 0.24988 + 18 4S -0.16975 0.25495 0.32664 + 19 5PX 0.00000 0.00000 0.00000 1.03935 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.03935 + 21 5PZ 0.01240 -0.01264 -0.06837 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.09565 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.09565 + 24 6PZ -0.03456 0.03764 0.16367 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.08842 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.08842 + 27 7PZ -0.02351 0.03484 0.10092 0.00000 0.00000 + 28 8D 0 -0.00132 0.00453 -0.01133 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01281 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01281 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.04376 + 22 6PX 0.00000 0.24372 + 23 6PY 0.00000 0.00000 0.24372 + 24 6PZ -0.10226 0.00000 0.00000 0.25112 + 25 7PX 0.00000 0.20082 0.00000 0.00000 0.16557 + 26 7PY 0.00000 0.00000 0.20082 0.00000 0.00000 + 27 7PZ -0.05967 0.00000 0.00000 0.13207 0.00000 + 28 8D 0 0.01432 0.00000 0.00000 -0.03142 0.00000 + 29 8D+1 0.00000 -0.02925 0.00000 0.00000 -0.02411 + 30 8D-1 0.00000 0.00000 -0.02925 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.16557 + 27 7PZ 0.00000 0.07185 + 28 8D 0 0.00000 -0.01520 0.00470 + 29 8D+1 0.00000 0.00000 0.00000 0.00351 + 30 8D-1 -0.02411 0.00000 0.00000 0.00000 0.00351 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03929 + 2 2S -0.08503 0.22686 + 3 3S -0.11176 0.24152 0.32766 + 4 4PX 0.00000 0.00000 0.00000 0.07633 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.07633 + 6 4PZ 0.02485 -0.04383 -0.18231 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.04833 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04833 + 9 5PZ 0.02101 -0.04693 -0.11340 0.00000 0.00000 + 10 6D 0 0.00012 0.00301 -0.00919 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01337 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01337 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S -0.00110 0.00136 -0.00638 0.00000 0.00000 + 16 2S 0.00455 -0.00653 0.01898 0.00000 0.00000 + 17 3S -0.00455 -0.00131 -0.04583 0.00000 0.00000 + 18 4S 0.00976 -0.03361 -0.02115 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.05952 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.05952 + 21 5PZ -0.01511 0.03963 -0.00752 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.13636 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.13636 + 24 6PZ 0.03173 -0.08020 0.02383 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.11242 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.11242 + 27 7PZ 0.00754 -0.02467 0.03070 0.00000 0.00000 + 28 8D 0 -0.00929 0.01955 0.00656 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.01637 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01637 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.27069 + 7 5PX 0.00000 0.03060 + 8 5PY 0.00000 0.00000 0.03060 + 9 5PZ 0.13207 0.00000 0.00000 0.06825 + 10 6D 0 0.02325 0.00000 0.00000 0.01029 0.00229 + 11 6D+1 0.00000 0.00847 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00847 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.01119 0.00000 0.00000 0.00238 0.00179 + 16 2S -0.03300 0.00000 0.00000 -0.00404 -0.00614 + 17 3S 0.08163 0.00000 0.00000 0.02488 0.01164 + 18 4S -0.02812 0.00000 0.00000 -0.02558 0.00151 + 19 5PX 0.00000 -0.03763 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.03763 0.00000 0.00000 + 21 5PZ 0.08888 0.00000 0.00000 0.03999 0.00799 + 22 6PX 0.00000 0.08634 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.08634 0.00000 0.00000 + 24 6PZ -0.19837 0.00000 0.00000 -0.09008 -0.01851 + 25 7PX 0.00000 0.07118 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.07118 0.00000 0.00000 + 27 7PZ -0.10701 0.00000 0.00000 -0.05156 -0.00916 + 28 8D 0 0.02397 0.00000 0.00000 0.00922 0.00270 + 29 8D+1 0.00000 -0.01037 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.01037 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00234 + 12 6D-1 0.00000 0.00234 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08422 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31191 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03000 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04385 + 19 5PX -0.01032 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.01032 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00243 + 22 6PX 0.02389 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.02389 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00714 + 25 7PX 0.01969 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.01969 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00529 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00059 + 29 8D+1 -0.00287 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.15727 + 17 3S -0.10839 0.24988 + 18 4S -0.16975 0.25495 0.32664 + 19 5PX 0.00000 0.00000 0.00000 1.03935 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.03935 + 21 5PZ 0.01240 -0.01264 -0.06837 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.09565 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.09565 + 24 6PZ -0.03456 0.03764 0.16367 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.08842 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.08842 + 27 7PZ -0.02351 0.03484 0.10092 0.00000 0.00000 + 28 8D 0 -0.00132 0.00453 -0.01133 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01281 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01281 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.04376 + 22 6PX 0.00000 0.24372 + 23 6PY 0.00000 0.00000 0.24372 + 24 6PZ -0.10226 0.00000 0.00000 0.25112 + 25 7PX 0.00000 0.20082 0.00000 0.00000 0.16557 + 26 7PY 0.00000 0.00000 0.20082 0.00000 0.00000 + 27 7PZ -0.05967 0.00000 0.00000 0.13207 0.00000 + 28 8D 0 0.01432 0.00000 0.00000 -0.03142 0.00000 + 29 8D+1 0.00000 -0.02925 0.00000 0.00000 -0.02411 + 30 8D-1 0.00000 0.00000 -0.02925 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.16557 + 27 7PZ 0.00000 0.07185 + 28 8D 0 0.00000 -0.01520 0.00470 + 29 8D+1 0.00000 0.00000 0.00000 0.00351 + 30 8D-1 -0.02411 0.00000 0.00000 0.00000 0.00351 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.07857 + 2 2S -0.03506 0.45372 + 3 3S -0.04015 0.38664 0.65532 + 4 4PX 0.00000 0.00000 0.00000 0.15267 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.15267 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.05130 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05130 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 + 16 2S 0.00000 -0.00022 0.00318 0.00000 0.00000 + 17 3S -0.00014 -0.00043 -0.03042 0.00000 0.00000 + 18 4S 0.00096 -0.01952 -0.02162 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.00070 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00070 + 21 5PZ 0.00000 -0.00155 0.00050 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.02453 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.02453 + 24 6PZ -0.00209 0.04109 -0.01358 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.04289 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.04289 + 27 7PZ -0.00165 0.02528 -0.03770 0.00000 0.00000 + 28 8D 0 -0.00134 0.01226 0.00225 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00683 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00683 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.54138 + 7 5PX 0.00000 0.06120 + 8 5PY 0.00000 0.00000 0.06120 + 9 5PZ 0.14020 0.00000 0.00000 0.13650 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00458 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00008 0.00000 0.00000 0.00013 0.00004 + 16 2S -0.00241 0.00000 0.00000 -0.00149 -0.00119 + 17 3S 0.03643 0.00000 0.00000 0.02713 0.00624 + 18 4S -0.01230 0.00000 0.00000 -0.03067 0.00043 + 19 5PX 0.00000 -0.00218 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00218 0.00000 0.00000 + 21 5PZ -0.00681 0.00000 0.00000 -0.00329 -0.00136 + 22 6PX 0.00000 0.04255 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.04255 0.00000 0.00000 + 24 6PZ 0.12529 0.00000 0.00000 0.04267 0.01136 + 25 7PX 0.00000 0.07652 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.07652 0.00000 0.00000 + 27 7PZ 0.03793 0.00000 0.00000 0.01319 -0.00021 + 28 8D 0 0.01479 0.00000 0.00000 -0.00012 0.00091 + 29 8D+1 0.00000 0.00511 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00511 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00469 + 12 6D-1 0.00000 0.00469 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16844 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16952 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00275 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00381 + 19 5PX -0.00054 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00054 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.01054 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.01054 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00780 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00780 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00217 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00217 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 2.31454 + 17 3S -0.03717 0.49976 + 18 4S -0.10083 0.43188 0.65328 + 19 5PX 0.00000 0.00000 0.00000 2.07870 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.07870 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.06342 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06342 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01579 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01579 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.08753 + 22 6PX 0.00000 0.48744 + 23 6PY 0.00000 0.00000 0.48744 + 24 6PZ -0.06780 0.00000 0.00000 0.50225 + 25 7PX 0.00000 0.25095 0.00000 0.00000 0.33113 + 26 7PY 0.00000 0.00000 0.25095 0.00000 0.00000 + 27 7PZ -0.01066 0.00000 0.00000 0.16504 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.33113 + 27 7PZ 0.00000 0.14370 + 28 8D 0 0.00000 0.00000 0.00940 + 29 8D+1 0.00000 0.00000 0.00000 0.00702 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00702 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99912 0.99956 0.99956 0.00000 + 2 2S 0.86221 0.43111 0.43111 0.00000 + 3 3S 0.90427 0.45214 0.45214 0.00000 + 4 4PX 0.27752 0.13876 0.13876 0.00000 + 5 4PY 0.27752 0.13876 0.13876 0.00000 + 6 4PZ 0.87458 0.43729 0.43729 0.00000 + 7 5PX 0.23451 0.11726 0.11726 0.00000 + 8 5PY 0.23451 0.11726 0.11726 0.00000 + 9 5PZ 0.32424 0.16212 0.16212 0.00000 + 10 6D 0 0.02081 0.01040 0.01040 0.00000 + 11 6D+1 0.02466 0.01233 0.01233 0.00000 + 12 6D-1 0.02466 0.01233 0.01233 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 2.00009 1.00004 1.00004 0.00000 + 16 2S 2.00489 1.00244 1.00244 0.00000 + 17 3S 0.93053 0.46527 0.46527 0.00000 + 18 4S 0.90542 0.45271 0.45271 0.00000 + 19 5PX 1.99607 0.99804 0.99804 0.00000 + 20 5PY 1.99607 0.99804 0.99804 0.00000 + 21 5PZ 1.99657 0.99829 0.99829 0.00000 + 22 6PX 0.75259 0.37629 0.37629 0.00000 + 23 6PY 0.75259 0.37629 0.37629 0.00000 + 24 6PZ 0.80422 0.40211 0.40211 0.00000 + 25 7PX 0.69352 0.34676 0.34676 0.00000 + 26 7PY 0.69352 0.34676 0.34676 0.00000 + 27 7PZ 0.33492 0.16746 0.16746 0.00000 + 28 8D 0 0.03815 0.01907 0.01907 0.00000 + 29 8D+1 0.02113 0.01057 0.01057 0.00000 + 30 8D-1 0.02113 0.01057 0.01057 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.415647 0.642959 + 2 S 0.642959 15.298435 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.000000 0.000000 + 2 S 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.058606 0.000000 + 2 S 0.058606 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.058606 0.000000 + 2 S 0.058606 0.000000 + Electronic spatial extent (au): = 79.5858 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.4267 Tot= 1.4267 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.4180 YY= -18.4180 ZZ= -20.4420 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6746 YY= 0.6746 ZZ= -1.3493 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 12.2871 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.4266 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.4266 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -22.3447 YYYY= -22.3447 ZZZZ= -94.8322 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.4482 XXZZ= -17.0503 YYZZ= -17.0503 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.296771483090D+01 E-N=-1.100698555433D+03 KE= 4.353061060875D+02 + Symmetry A1 KE= 3.589139714175D+02 + Symmetry A2 KE= 6.287652129382D-51 + Symmetry B1 KE= 3.819606733502D+01 + Symmetry B2 KE= 3.819606733502D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.998040 121.176798 + 2 O -11.359782 16.045808 + 3 O -9.006391 18.707245 + 4 O -6.687225 17.581915 + 5 O -6.684992 17.589032 + 6 O -6.684992 17.589032 + 7 O -1.101468 2.182543 + 8 O -0.690254 2.135839 + 9 O -0.467958 1.626837 + 10 O -0.459953 1.509002 + 11 O -0.459953 1.509002 + 12 V 0.069021 1.241045 + 13 V 0.069021 1.241045 + 14 V 0.273878 1.262506 + 15 V 0.543097 1.544479 + 16 V 0.626429 2.190744 + 17 V 0.626429 2.190744 + 18 V 0.659811 2.493194 + 19 V 0.736465 2.871034 + 20 V 0.754403 2.458650 + 21 V 0.754403 2.458650 + 22 V 0.775833 1.648664 + 23 V 0.775833 1.648664 + 24 V 0.856274 2.044360 + 25 V 0.856274 2.044360 + 26 V 1.069392 2.519548 + 27 V 1.403748 3.023976 + 28 V 1.414359 1.981877 + 29 V 1.414359 1.981877 + 30 V 1.730487 2.469990 + 31 V 1.730487 2.469990 + 32 V 2.120011 3.882253 + Total kinetic energy from orbitals= 4.353061060875D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1S1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Vers + ion=ES64L-G09RevD.01\State=1-SG\HF=-435.3295162\MP2=-435.5732382\MP3=- + 435.5835934\PUHF=-435.3295162\PMP2-0=-435.5732382\MP4SDQ=-435.5919652\ + CCSD=-435.5902928\CCSD(T)=-435.604642\RMSD=2.348e-09\PG=C*V [C*(C1S1)] + \\@ + + + MICRO CREDO - NEVER TRUST A COMPUTER BIGGER + BIGGER THAN YOU CAN LIFT. + Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:53:17 2019. diff --git a/Ref/Molecules/g09/VDZ/CS.xyz b/Ref/Molecules/g09/VDZ/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/Ref/Molecules/g09/VDZ/Cl2.inp b/Ref/Molecules/g09/VDZ/Cl2.inp new file mode 100644 index 0000000..1a11ab1 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Cl2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/Ref/Molecules/g09/VDZ/Cl2.out b/Ref/Molecules/g09/VDZ/Cl2.out new file mode 100644 index 0000000..6a12108 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Cl2.out @@ -0,0 +1,1606 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl2.inp + Output=Cl2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39890.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39891. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:53:17 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + Cl 1 R + Variables: + R 2.01648 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 35 + AtmWgt= 34.9688527 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 -8.1650000 + NMagM= 0.8218740 0.8218740 + AtZNuc= 17.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.016482 + --------------------------------------------------------------------- + Stoichiometry Cl2 + Framework group D*H[C*(Cl.Cl)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 1.008241 + 2 17 0 0.000000 0.000000 -1.008241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 + Leave Link 202 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 75.8410911085 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 5.37D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -918.058529251770 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1111012. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -918.937474776071 + DIIS: error= 6.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -918.937474776071 IErMin= 1 ErrMin= 6.85D-02 + ErrMax= 6.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-02 BMatP= 8.29D-02 + IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.472 Goal= None Shift= 0.000 + GapD= 0.472 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.71D-03 MaxDP=2.33D-02 OVMax= 1.10D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -918.959729201021 Delta-E= -0.022254424951 Rises=F Damp=F + DIIS: error= 5.97D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -918.959729201021 IErMin= 2 ErrMin= 5.97D-03 + ErrMax= 5.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 8.29D-02 + IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02 + Coeff-Com: 0.284D-01 0.972D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.267D-01 0.973D+00 + Gap= 0.478 Goal= None Shift= 0.000 + RMSDP=1.03D-03 MaxDP=7.44D-03 DE=-2.23D-02 OVMax= 1.28D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -918.960823268707 Delta-E= -0.001094067686 Rises=F Damp=F + DIIS: error= 2.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -918.960823268707 IErMin= 3 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.05D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: -0.100D-01 0.193D+00 0.817D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.978D-02 0.188D+00 0.822D+00 + Gap= 0.478 Goal= None Shift= 0.000 + RMSDP=2.37D-04 MaxDP=1.98D-03 DE=-1.09D-03 OVMax= 1.06D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -918.960941033184 Delta-E= -0.000117764477 Rises=F Damp=F + DIIS: error= 3.71D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -918.960941033184 IErMin= 4 ErrMin= 3.71D-04 + ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 + Coeff-Com: 0.158D-02-0.801D-01-0.194D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.158D-02-0.798D-01-0.194D+00 0.127D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=5.67D-05 MaxDP=3.74D-04 DE=-1.18D-04 OVMax= 9.12D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -918.960946024013 Delta-E= -0.000004990829 Rises=F Damp=F + DIIS: error= 3.06D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -918.960946024013 IErMin= 5 ErrMin= 3.06D-05 + ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01 + Coeff: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=5.15D-06 MaxDP=3.16D-05 DE=-4.99D-06 OVMax= 5.50D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -918.960946059657 Delta-E= -0.000000035644 Rises=F Damp=F + DIIS: error= 5.54D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -918.960946059657 IErMin= 6 ErrMin= 5.54D-06 + ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 1.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01 + Coeff: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=1.32D-05 DE=-3.56D-08 OVMax= 6.74D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -918.960946060623 Delta-E= -0.000000000966 Rises=F Damp=F + DIIS: error= 6.16D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -918.960946060623 IErMin= 7 ErrMin= 6.16D-07 + ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 5.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01 + Coeff: 0.111D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.57D-06 DE=-9.66D-10 OVMax= 9.17D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -918.960946060641 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 4.65D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -918.960946060641 IErMin= 8 ErrMin= 4.65D-08 + ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-14 BMatP= 8.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02 + Coeff-Com: -0.185D+00 0.117D+01 + Coeff: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02 + Coeff: -0.185D+00 0.117D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.30D-08 MaxDP=8.33D-08 DE=-1.71D-11 OVMax= 5.46D-08 + + Cycle 9 Pass 1 IDiag 1: + E= -918.960946060641 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.91D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -918.960946060641 IErMin= 9 ErrMin= 3.91D-09 + ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 5.85D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02 + Coeff-Com: 0.253D-01-0.203D+00 0.118D+01 + Coeff: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02 + Coeff: 0.253D-01-0.203D+00 0.118D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=1.20D-08 DE=-4.55D-13 OVMax= 6.59D-09 + + SCF Done: E(ROHF) = -918.960946061 A.U. after 9 cycles + NFock= 9 Conv=0.11D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.190747799908D+02 PE=-2.339903072157D+03 EE= 4.260262549967D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.15D-04 + Largest core mixing into a valence orbital is 2.15D-04 + Largest valence mixing into a core orbital is 3.15D-04 + Largest core mixing into a valence orbital is 2.15D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.1879726776D-16 + Leave Link 801 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33344091 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 77714 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1533165 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33344091 + LASXX= 6117 LTotXX= 6117 LenRXX= 10204 + LTotAB= 4087 MaxLAS= 77714 LenRXY= 0 + NonZer= 16321 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1529710 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1346980953D-01 E2= -0.3548868901D-01 + alpha-beta T2 = 0.7709378789D-01 E2= -0.1999699650D+00 + beta-beta T2 = 0.1346980953D-01 E2= -0.3548868901D-01 + ANorm= 0.1050729940D+01 + E2 = -0.2709473430D+00 EUMP2 = -0.91923189340364D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.91896094606D+03 E(PMP2)= -0.91923189340D+03 + Leave Link 804 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.30502801D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7250537D-02 conv= 1.00D-05. + RLE energy= -0.2650789093 + E3= -0.24504449D-01 EROMP3= -0.91925639785D+03 + E4(SDQ)= -0.10915661D-02 ROMP4(SDQ)= -0.91925748942D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26494899 E(Corr)= -919.22589505 + NORM(A)= 0.10482630D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6910416D-01 conv= 1.00D-05. + RLE energy= -0.2720060915 + DE(Corr)= -0.28910077 E(CORR)= -919.25004683 Delta=-2.42D-02 + NORM(A)= 0.10508625D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8911490D-01 conv= 1.00D-05. + RLE energy= -0.2794572304 + DE(Corr)= -0.29066405 E(CORR)= -919.25161011 Delta=-1.56D-03 + NORM(A)= 0.10542132D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0510099D-01 conv= 1.00D-05. + RLE energy= -0.2946625283 + DE(Corr)= -0.29240114 E(CORR)= -919.25334720 Delta=-1.74D-03 + NORM(A)= 0.10620719D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2704308D-02 conv= 1.00D-05. + RLE energy= -0.2961926867 + DE(Corr)= -0.29611002 E(CORR)= -919.25705608 Delta=-3.71D-03 + NORM(A)= 0.10630135D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.1648064D-03 conv= 1.00D-05. + RLE energy= -0.2965580384 + DE(Corr)= -0.29646991 E(CORR)= -919.25741597 Delta=-3.60D-04 + NORM(A)= 0.10632494D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.1479118D-04 conv= 1.00D-05. + RLE energy= -0.2965607117 + DE(Corr)= -0.29655944 E(CORR)= -919.25750550 Delta=-8.95D-05 + NORM(A)= 0.10632562D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2786652D-04 conv= 1.00D-05. + RLE energy= -0.2965605256 + DE(Corr)= -0.29656079 E(CORR)= -919.25750685 Delta=-1.35D-06 + NORM(A)= 0.10632552D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9179185D-05 conv= 1.00D-05. + RLE energy= -0.2965602916 + DE(Corr)= -0.29656023 E(CORR)= -919.25750629 Delta= 5.66D-07 + NORM(A)= 0.10632550D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6622364D-05 conv= 1.00D-05. + RLE energy= -0.2965604102 + DE(Corr)= -0.29656036 E(CORR)= -919.25750642 Delta=-1.35D-07 + NORM(A)= 0.10632550D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.7871744D-06 conv= 1.00D-05. + RLE energy= -0.2965603540 + DE(Corr)= -0.29656035 E(CORR)= -919.25750641 Delta= 1.10D-08 + NORM(A)= 0.10632550D+01 + CI/CC converged in 11 iterations to DelEn= 1.10D-08 Conv= 1.00D-07 ErrA1= 6.79D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 13 13 18 18 -0.110911D+00 + Largest amplitude= 1.11D-01 + Time for triples= 5.44 seconds. + T4(CCSD)= -0.65035530D-02 + T5(CCSD)= 0.10385113D-03 + CCSD(T)= -0.91926390611D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:53:43 2019, MaxMem= 33554432 cpu: 11.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757 + Alpha occ. eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215 + Alpha occ. eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610 + Alpha occ. eigenvalues -- -0.44772 -0.44772 + Alpha virt. eigenvalues -- 0.03141 0.62194 0.67900 0.70381 0.70381 + Alpha virt. eigenvalues -- 0.75869 0.75869 0.76329 0.78612 0.78612 + Alpha virt. eigenvalues -- 0.91563 0.91563 0.96425 0.97241 0.97241 + Alpha virt. eigenvalues -- 1.05859 1.16210 1.16210 1.62344 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757 + 1 1 Cl 1S 0.70812 0.70812 -0.19748 -0.19744 -0.00127 + 2 2S -0.00354 -0.00351 0.73284 0.73325 0.00467 + 3 3S 0.00053 0.00062 0.02436 0.02549 -0.00066 + 4 4S -0.00027 -0.00049 -0.00626 -0.01001 0.00023 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00004 -0.00004 -0.00417 -0.00415 0.70626 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.00084 -0.00072 0.00228 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00014 0.00027 0.00261 0.00034 + 14 8D 0 0.00000 -0.00002 -0.00009 -0.00011 -0.00043 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.70812 -0.70812 -0.19748 0.19744 -0.00127 + 20 2S -0.00354 0.00351 0.73284 -0.73325 0.00467 + 21 3S 0.00053 -0.00062 0.02436 -0.02549 -0.00066 + 22 4S -0.00027 0.00049 -0.00626 0.01001 0.00023 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00004 -0.00004 0.00417 -0.00415 -0.70626 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00084 -0.00072 -0.00228 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00014 -0.00027 0.00261 -0.00034 + 32 8D 0 0.00000 0.00002 -0.00009 0.00011 -0.00043 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O + Eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215 + 1 1 Cl 1S -0.00124 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00454 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00057 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00019 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.70697 0.70700 0.00000 + 6 5PY 0.00000 0.70697 0.00000 0.00000 0.70700 + 7 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00013 0.00001 0.00000 + 9 6PY 0.00000 0.00013 0.00000 0.00000 0.00001 + 10 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00091 0.00126 0.00000 + 12 7PY 0.00000 0.00091 0.00000 0.00000 0.00126 + 13 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00021 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.00021 -0.00026 0.00000 + 16 8D-1 0.00000 -0.00021 0.00000 0.00000 -0.00026 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00124 0.00000 0.00000 0.00000 0.00000 + 20 2S -0.00454 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00057 0.00000 0.00000 0.00000 0.00000 + 22 4S -0.00019 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.70697 -0.70700 0.00000 + 24 5PY 0.00000 0.70697 0.00000 0.00000 -0.70700 + 25 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00013 -0.00001 0.00000 + 27 6PY 0.00000 0.00013 0.00000 0.00000 -0.00001 + 28 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00091 -0.00126 0.00000 + 30 7PY 0.00000 0.00091 0.00000 0.00000 -0.00126 + 31 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00021 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00021 -0.00026 0.00000 + 34 8D-1 0.00000 0.00021 0.00000 0.00000 -0.00026 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610 + 1 1 Cl 1S 0.05642 0.06067 0.01570 0.00000 0.00000 + 2 2S -0.20242 -0.21865 -0.05751 0.00000 0.00000 + 3 3S 0.33965 0.37134 0.09925 0.00000 0.00000 + 4 4S 0.33830 0.42861 0.17404 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510 + 6 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000 + 7 5PZ 0.04235 -0.03129 -0.18723 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.45061 + 9 6PY 0.00000 0.00000 0.00000 0.45061 0.00000 + 10 6PZ -0.09274 0.07060 0.44803 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.30723 + 12 7PY 0.00000 0.00000 0.00000 0.30723 0.00000 + 13 7PZ -0.02984 0.02341 0.26115 0.00000 0.00000 + 14 8D 0 0.03226 -0.01096 -0.06885 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.03251 + 16 8D-1 0.00000 0.00000 0.00000 -0.03251 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.05642 -0.06067 0.01570 0.00000 0.00000 + 20 2S -0.20242 0.21865 -0.05751 0.00000 0.00000 + 21 3S 0.33965 -0.37134 0.09925 0.00000 0.00000 + 22 4S 0.33830 -0.42861 0.17404 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510 + 24 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000 + 25 5PZ -0.04235 -0.03129 0.18723 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.45061 + 27 6PY 0.00000 0.00000 0.00000 0.45061 0.00000 + 28 6PZ 0.09274 0.07060 -0.44803 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.30723 + 30 7PY 0.00000 0.00000 0.00000 0.30723 0.00000 + 31 7PZ 0.02984 0.02341 -0.26115 0.00000 0.00000 + 32 8D 0 0.03226 0.01096 -0.06885 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.03251 + 34 8D-1 0.00000 0.00000 0.00000 0.03251 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V + Eigenvalues -- -0.44772 -0.44772 0.03141 0.62194 0.67900 + 1 1 Cl 1S 0.00000 0.00000 -0.01878 0.00280 -0.01984 + 2 2S 0.00000 0.00000 0.08245 0.02454 0.02039 + 3 3S 0.00000 0.00000 -0.10301 0.07627 -0.22213 + 4 4S 0.00000 0.00000 -0.41101 0.02403 -0.26902 + 5 5PX -0.19878 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.19878 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.18465 0.10513 0.21367 + 8 6PX 0.49196 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.49196 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.44226 -0.50077 -0.82474 + 11 7PX 0.38507 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.38507 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.70908 0.59213 1.21298 + 14 8D 0 0.00000 0.00000 0.05332 0.47546 -0.07032 + 15 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.01271 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.01878 0.00280 0.01984 + 20 2S 0.00000 0.00000 -0.08245 0.02454 -0.02039 + 21 3S 0.00000 0.00000 0.10301 0.07627 0.22213 + 22 4S 0.00000 0.00000 0.41101 0.02403 0.26902 + 23 5PX 0.19878 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.19878 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.18465 -0.10513 0.21367 + 26 6PX -0.49196 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 -0.49196 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.44226 0.50077 -0.82474 + 29 7PX -0.38507 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -0.38507 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.70908 -0.59213 1.21298 + 32 8D 0 0.00000 0.00000 -0.05332 0.47546 0.07032 + 33 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.01271 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V + Eigenvalues -- 0.70381 0.70381 0.75869 0.75869 0.76329 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07817 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14300 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.18985 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.20182 + 5 5PX 0.00000 -0.20733 0.00000 0.20133 0.00000 + 6 5PY -0.20733 0.00000 0.20133 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.06721 + 8 6PX 0.00000 0.80737 0.00000 -0.82396 0.00000 + 9 6PY 0.80737 0.00000 -0.82396 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.26555 + 11 7PX 0.00000 -0.67382 0.00000 0.97755 0.00000 + 12 7PY -0.67382 0.00000 0.97755 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30074 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14893 + 15 8D+1 0.00000 0.21149 0.00000 0.15881 0.00000 + 16 8D-1 0.21149 0.00000 0.15881 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07817 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.14300 + 21 3S 0.00000 0.00000 0.00000 0.00000 -1.18985 + 22 4S 0.00000 0.00000 0.00000 0.00000 1.20182 + 23 5PX 0.00000 -0.20733 0.00000 -0.20133 0.00000 + 24 5PY -0.20733 0.00000 -0.20133 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06721 + 26 6PX 0.00000 0.80737 0.00000 0.82396 0.00000 + 27 6PY 0.80737 0.00000 0.82396 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.26555 + 29 7PX 0.00000 -0.67382 0.00000 -0.97755 0.00000 + 30 7PY -0.67382 0.00000 -0.97755 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.30074 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14893 + 33 8D+1 0.00000 -0.21149 0.00000 0.15881 0.00000 + 34 8D-1 -0.21149 0.00000 0.15881 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGU)--V + Eigenvalues -- 0.78612 0.78612 0.91563 0.91563 0.96425 + 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.07524 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.21711 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.25910 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.78854 + 5 5PX 0.00000 0.06192 0.00000 0.00000 0.00000 + 6 5PY 0.06192 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06284 + 8 6PX 0.00000 -0.27196 0.00000 0.00000 0.00000 + 9 6PY -0.27196 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.25250 + 11 7PX 0.00000 0.31805 0.00000 0.00000 0.00000 + 12 7PY 0.31805 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.73317 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.32452 + 15 8D+1 0.00000 0.64355 0.00000 0.00000 0.00000 + 16 8D-1 0.64355 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.70261 0.00000 + 18 8D-2 0.00000 0.00000 0.70261 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.07524 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.21711 + 21 3S 0.00000 0.00000 0.00000 0.00000 1.25910 + 22 4S 0.00000 0.00000 0.00000 0.00000 -1.78854 + 23 5PX 0.00000 0.06192 0.00000 0.00000 0.00000 + 24 5PY 0.06192 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06284 + 26 6PX 0.00000 -0.27196 0.00000 0.00000 0.00000 + 27 6PY -0.27196 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.25250 + 29 7PX 0.00000 0.31805 0.00000 0.00000 0.00000 + 30 7PY 0.31805 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.73317 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.32452 + 33 8D+1 0.00000 -0.64355 0.00000 0.00000 0.00000 + 34 8D-1 -0.64355 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.70261 0.00000 + 36 8D-2 0.00000 0.00000 0.70261 0.00000 0.00000 + 31 32 33 34 35 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.97241 0.97241 1.05859 1.16210 1.16210 + 1 1 Cl 1S 0.00000 0.00000 -0.03614 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.04956 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.52994 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.31083 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.04898 + 6 5PY 0.00000 0.00000 0.00000 -0.04898 0.00000 + 7 5PZ 0.00000 0.00000 -0.17719 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.23623 + 9 6PY 0.00000 0.00000 0.00000 0.23623 0.00000 + 10 6PZ 0.00000 0.00000 0.73758 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39975 + 12 7PY 0.00000 0.00000 0.00000 -0.39975 0.00000 + 13 7PZ 0.00000 0.00000 -0.57437 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.42198 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.73832 + 16 8D-1 0.00000 0.00000 0.00000 0.73832 0.00000 + 17 8D+2 0.00000 0.71169 0.00000 0.00000 0.00000 + 18 8D-2 0.71169 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 -0.03614 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.04956 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.52994 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.31083 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.04898 + 24 5PY 0.00000 0.00000 0.00000 0.04898 0.00000 + 25 5PZ 0.00000 0.00000 0.17719 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.23623 + 27 6PY 0.00000 0.00000 0.00000 -0.23623 0.00000 + 28 6PZ 0.00000 0.00000 -0.73758 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.39975 + 30 7PY 0.00000 0.00000 0.00000 0.39975 0.00000 + 31 7PZ 0.00000 0.00000 0.57437 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.42198 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.73832 + 34 8D-1 0.00000 0.00000 0.00000 0.73832 0.00000 + 35 8D+2 0.00000 -0.71169 0.00000 0.00000 0.00000 + 36 8D-2 -0.71169 0.00000 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 1.62344 + 1 1 Cl 1S -0.05221 + 2 2S -0.29004 + 3 3S -1.08457 + 4 4S 2.06078 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.02438 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ 0.02329 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -1.16256 + 14 8D 0 0.84987 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 Cl 1S 0.05221 + 20 2S 0.29004 + 21 3S 1.08457 + 22 4S -2.06078 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.02438 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ 0.02329 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.16256 + 32 8D 0 -0.84987 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08796 + 2 2S -0.32009 1.16687 + 3 3S 0.03422 -0.11912 0.26435 + 4 4S 0.05050 -0.18413 0.29093 0.32858 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07344 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00264 0.00944 -0.01690 -0.03131 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18110 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00639 -0.02356 0.03915 0.07687 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13188 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00337 -0.01198 0.02455 0.04536 0.00000 + 14 8D 0 0.00010 -0.00032 0.00005 -0.00577 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00315 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S -0.00024 0.00097 -0.00164 -0.00477 0.00000 + 20 2S 0.00097 -0.00413 0.00589 0.01799 0.00000 + 21 3S -0.00164 0.00589 -0.01273 -0.02688 0.00000 + 22 4S -0.00477 0.01799 -0.02688 -0.03904 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00530 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00133 0.00457 -0.00736 0.00484 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.01447 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00245 -0.00836 0.01325 -0.01634 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.01943 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00136 0.00557 -0.00703 -0.02534 0.00000 + 32 8D 0 0.00141 -0.00495 0.00819 0.00363 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00858 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07344 + 7 5PZ 0.00000 1.03566 + 8 6PX 0.00000 0.00000 0.44508 + 9 6PY -0.18110 0.00000 0.00000 0.44508 + 10 6PZ 0.00000 -0.08698 0.00000 0.00000 0.21432 + 11 7PX 0.00000 0.00000 0.32788 0.00000 0.00000 + 12 7PY -0.13188 0.00000 0.00000 0.32788 0.00000 + 13 7PZ 0.00000 -0.05043 0.00000 0.00000 0.12142 + 14 8D 0 0.00000 0.01415 0.00000 0.00000 -0.03461 + 15 8D+1 0.00000 0.00000 -0.00840 0.00000 0.00000 + 16 8D-1 0.00315 0.00000 0.00000 -0.00840 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00133 0.00000 0.00000 -0.00245 + 20 2S 0.00000 -0.00457 0.00000 0.00000 0.00836 + 21 3S 0.00000 0.00736 0.00000 0.00000 -0.01325 + 22 4S 0.00000 -0.00484 0.00000 0.00000 0.01634 + 23 5PX 0.00000 0.00000 0.01447 0.00000 0.00000 + 24 5PY -0.00530 0.00000 0.00000 0.01447 0.00000 + 25 5PZ 0.00000 -0.03567 0.00000 0.00000 0.08542 + 26 6PX 0.00000 0.00000 -0.03898 0.00000 0.00000 + 27 6PY 0.01447 0.00000 0.00000 -0.03898 0.00000 + 28 6PZ 0.00000 0.08542 0.00000 0.00000 -0.20435 + 29 7PX 0.00000 0.00000 -0.05100 0.00000 0.00000 + 30 7PY 0.01943 0.00000 0.00000 -0.05100 0.00000 + 31 7PZ 0.00000 0.04942 0.00000 0.00000 -0.11812 + 32 8D 0 0.00000 0.01376 0.00000 0.00000 -0.03306 + 33 8D+1 0.00000 0.00000 0.02090 0.00000 0.00000 + 34 8D-1 -0.00858 0.00000 0.00000 0.02090 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.24267 + 12 7PY 0.00000 0.24267 + 13 7PZ 0.00000 0.00000 0.06964 + 14 8D 0 0.00000 0.00000 -0.01920 0.00590 + 15 8D+1 -0.00510 0.00000 0.00000 0.00000 0.00122 + 16 8D-1 0.00000 -0.00510 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00136 0.00141 0.00000 + 20 2S 0.00000 0.00000 -0.00557 -0.00495 0.00000 + 21 3S 0.00000 0.00000 0.00703 0.00819 0.00000 + 22 4S 0.00000 0.00000 0.02534 0.00363 0.00000 + 23 5PX 0.01943 0.00000 0.00000 0.00000 0.00858 + 24 5PY 0.00000 0.01943 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04942 -0.01376 0.00000 + 26 6PX -0.05100 0.00000 0.00000 0.00000 -0.02090 + 27 6PY 0.00000 -0.05100 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11812 0.03306 0.00000 + 29 7PX -0.05389 0.00000 0.00000 0.00000 -0.01488 + 30 7PY 0.00000 -0.05389 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.06853 0.01869 0.00000 + 32 8D 0 0.00000 0.00000 -0.01869 0.00566 0.00000 + 33 8D+1 0.01488 0.00000 0.00000 0.00000 -0.00090 + 34 8D-1 0.00000 0.01488 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00122 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 1.08796 + 20 2S 0.00000 0.00000 0.00000 -0.32009 1.16687 + 21 3S 0.00000 0.00000 0.00000 0.03422 -0.11912 + 22 4S 0.00000 0.00000 0.00000 0.05050 -0.18413 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00858 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00264 -0.00944 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02090 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00639 0.02356 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.01488 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00337 0.01198 + 32 8D 0 0.00000 0.00000 0.00000 0.00010 -0.00032 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00090 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26435 + 22 4S 0.29093 0.32858 + 23 5PX 0.00000 0.00000 1.07344 + 24 5PY 0.00000 0.00000 0.00000 1.07344 + 25 5PZ 0.01690 0.03131 0.00000 0.00000 1.03566 + 26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000 + 28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698 + 29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000 + 31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043 + 32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415 + 33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.44508 + 27 6PY 0.00000 0.44508 + 28 6PZ 0.00000 0.00000 0.21432 + 29 7PX 0.32788 0.00000 0.00000 0.24267 + 30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267 + 31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000 + 33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000 + 34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.06964 + 32 8D 0 0.01920 0.00590 + 33 8D+1 0.00000 0.00000 0.00122 + 34 8D-1 0.00000 0.00000 0.00000 0.00122 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08796 + 2 2S -0.32009 1.16687 + 3 3S 0.03422 -0.11912 0.26435 + 4 4S 0.05050 -0.18413 0.29093 0.32858 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07344 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00264 0.00944 -0.01690 -0.03131 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18110 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00639 -0.02356 0.03915 0.07687 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13188 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00337 -0.01198 0.02455 0.04536 0.00000 + 14 8D 0 0.00010 -0.00032 0.00005 -0.00577 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00315 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S -0.00024 0.00097 -0.00164 -0.00477 0.00000 + 20 2S 0.00097 -0.00413 0.00589 0.01799 0.00000 + 21 3S -0.00164 0.00589 -0.01273 -0.02688 0.00000 + 22 4S -0.00477 0.01799 -0.02688 -0.03904 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00530 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00133 0.00457 -0.00736 0.00484 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.01447 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00245 -0.00836 0.01325 -0.01634 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.01943 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00136 0.00557 -0.00703 -0.02534 0.00000 + 32 8D 0 0.00141 -0.00495 0.00819 0.00363 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00858 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07344 + 7 5PZ 0.00000 1.03566 + 8 6PX 0.00000 0.00000 0.44508 + 9 6PY -0.18110 0.00000 0.00000 0.44508 + 10 6PZ 0.00000 -0.08698 0.00000 0.00000 0.21432 + 11 7PX 0.00000 0.00000 0.32788 0.00000 0.00000 + 12 7PY -0.13188 0.00000 0.00000 0.32788 0.00000 + 13 7PZ 0.00000 -0.05043 0.00000 0.00000 0.12142 + 14 8D 0 0.00000 0.01415 0.00000 0.00000 -0.03461 + 15 8D+1 0.00000 0.00000 -0.00840 0.00000 0.00000 + 16 8D-1 0.00315 0.00000 0.00000 -0.00840 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00133 0.00000 0.00000 -0.00245 + 20 2S 0.00000 -0.00457 0.00000 0.00000 0.00836 + 21 3S 0.00000 0.00736 0.00000 0.00000 -0.01325 + 22 4S 0.00000 -0.00484 0.00000 0.00000 0.01634 + 23 5PX 0.00000 0.00000 0.01447 0.00000 0.00000 + 24 5PY -0.00530 0.00000 0.00000 0.01447 0.00000 + 25 5PZ 0.00000 -0.03567 0.00000 0.00000 0.08542 + 26 6PX 0.00000 0.00000 -0.03898 0.00000 0.00000 + 27 6PY 0.01447 0.00000 0.00000 -0.03898 0.00000 + 28 6PZ 0.00000 0.08542 0.00000 0.00000 -0.20435 + 29 7PX 0.00000 0.00000 -0.05100 0.00000 0.00000 + 30 7PY 0.01943 0.00000 0.00000 -0.05100 0.00000 + 31 7PZ 0.00000 0.04942 0.00000 0.00000 -0.11812 + 32 8D 0 0.00000 0.01376 0.00000 0.00000 -0.03306 + 33 8D+1 0.00000 0.00000 0.02090 0.00000 0.00000 + 34 8D-1 -0.00858 0.00000 0.00000 0.02090 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.24267 + 12 7PY 0.00000 0.24267 + 13 7PZ 0.00000 0.00000 0.06964 + 14 8D 0 0.00000 0.00000 -0.01920 0.00590 + 15 8D+1 -0.00510 0.00000 0.00000 0.00000 0.00122 + 16 8D-1 0.00000 -0.00510 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00136 0.00141 0.00000 + 20 2S 0.00000 0.00000 -0.00557 -0.00495 0.00000 + 21 3S 0.00000 0.00000 0.00703 0.00819 0.00000 + 22 4S 0.00000 0.00000 0.02534 0.00363 0.00000 + 23 5PX 0.01943 0.00000 0.00000 0.00000 0.00858 + 24 5PY 0.00000 0.01943 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04942 -0.01376 0.00000 + 26 6PX -0.05100 0.00000 0.00000 0.00000 -0.02090 + 27 6PY 0.00000 -0.05100 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11812 0.03306 0.00000 + 29 7PX -0.05389 0.00000 0.00000 0.00000 -0.01488 + 30 7PY 0.00000 -0.05389 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.06853 0.01869 0.00000 + 32 8D 0 0.00000 0.00000 -0.01869 0.00566 0.00000 + 33 8D+1 0.01488 0.00000 0.00000 0.00000 -0.00090 + 34 8D-1 0.00000 0.01488 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00122 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 1.08796 + 20 2S 0.00000 0.00000 0.00000 -0.32009 1.16687 + 21 3S 0.00000 0.00000 0.00000 0.03422 -0.11912 + 22 4S 0.00000 0.00000 0.00000 0.05050 -0.18413 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00858 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00264 -0.00944 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02090 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00639 0.02356 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.01488 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00337 0.01198 + 32 8D 0 0.00000 0.00000 0.00000 0.00010 -0.00032 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00090 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26435 + 22 4S 0.29093 0.32858 + 23 5PX 0.00000 0.00000 1.07344 + 24 5PY 0.00000 0.00000 0.00000 1.07344 + 25 5PZ 0.01690 0.03131 0.00000 0.00000 1.03566 + 26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000 + 28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698 + 29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000 + 31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043 + 32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415 + 33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.44508 + 27 6PY 0.00000 0.44508 + 28 6PZ 0.00000 0.00000 0.21432 + 29 7PX 0.32788 0.00000 0.00000 0.24267 + 30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267 + 31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000 + 33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000 + 34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.06964 + 32 8D 0 0.01920 0.00590 + 33 8D+1 0.00000 0.00000 0.00122 + 34 8D-1 0.00000 0.00000 0.00000 0.00122 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17592 + 2 2S -0.17685 2.33374 + 3 3S -0.00360 -0.03943 0.52871 + 4 4S 0.00468 -0.11327 0.49085 0.65716 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.14687 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12322 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02362 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 20 2S 0.00000 0.00000 0.00001 0.00078 0.00000 + 21 3S 0.00000 0.00001 -0.00076 -0.00627 0.00000 + 22 4S -0.00003 0.00078 -0.00627 -0.01912 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00002 0.00013 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00005 0.00163 -0.00472 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00038 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00003 0.00095 -0.00450 -0.02337 0.00000 + 32 8D 0 0.00000 -0.00006 0.00142 0.00083 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.14687 + 7 5PZ 0.00000 2.07132 + 8 6PX 0.00000 0.00000 0.89016 + 9 6PY -0.12322 0.00000 0.00000 0.89016 + 10 6PZ 0.00000 -0.05918 0.00000 0.00000 0.42865 + 11 7PX 0.00000 0.00000 0.40617 0.00000 0.00000 + 12 7PY -0.02362 0.00000 0.00000 0.40617 0.00000 + 13 7PZ 0.00000 -0.00903 0.00000 0.00000 0.15041 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 + 21 3S 0.00000 -0.00002 0.00000 0.00000 0.00163 + 22 4S 0.00000 0.00013 0.00000 0.00000 -0.00472 + 23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 + 26 6PX 0.00000 0.00000 -0.00130 0.00000 0.00000 + 27 6PY 0.00001 0.00000 0.00000 -0.00130 0.00000 + 28 6PZ 0.00000 -0.00084 0.00000 0.00000 0.04683 + 29 7PX 0.00000 0.00000 -0.01020 0.00000 0.00000 + 30 7PY 0.00038 0.00000 0.00000 -0.01020 0.00000 + 31 7PZ 0.00000 -0.00331 0.00000 0.00000 0.06239 + 32 8D 0 0.00000 -0.00025 0.00000 0.00000 0.00991 + 33 8D+1 0.00000 0.00000 0.00172 0.00000 0.00000 + 34 8D-1 -0.00002 0.00000 0.00000 0.00172 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.48535 + 12 7PY 0.00000 0.48535 + 13 7PZ 0.00000 0.00000 0.13929 + 14 8D 0 0.00000 0.00000 0.00000 0.01180 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00244 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00095 -0.00006 0.00000 + 21 3S 0.00000 0.00000 -0.00450 0.00142 0.00000 + 22 4S 0.00000 0.00000 -0.02337 0.00083 0.00000 + 23 5PX 0.00038 0.00000 0.00000 0.00000 -0.00002 + 24 5PY 0.00000 0.00038 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00331 -0.00025 0.00000 + 26 6PX -0.01020 0.00000 0.00000 0.00000 0.00172 + 27 6PY 0.00000 -0.01020 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06239 0.00991 0.00000 + 29 7PX -0.03324 0.00000 0.00000 0.00000 0.00355 + 30 7PY 0.00000 -0.03324 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.05718 0.00439 0.00000 + 32 8D 0 0.00000 0.00000 0.00439 0.00213 0.00000 + 33 8D+1 0.00355 0.00000 0.00000 0.00000 0.00018 + 34 8D-1 0.00000 0.00355 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00244 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 2.17592 + 20 2S 0.00000 0.00000 0.00000 -0.17685 2.33374 + 21 3S 0.00000 0.00000 0.00000 -0.00360 -0.03943 + 22 4S 0.00000 0.00000 0.00000 0.00468 -0.11327 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00172 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00355 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00018 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.52871 + 22 4S 0.49085 0.65716 + 23 5PX 0.00000 0.00000 2.14687 + 24 5PY 0.00000 0.00000 0.00000 2.14687 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.07132 + 26 6PX 0.00000 0.00000 -0.12322 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.12322 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05918 + 29 7PX 0.00000 0.00000 -0.02362 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.02362 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00903 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.89016 + 27 6PY 0.00000 0.89016 + 28 6PZ 0.00000 0.00000 0.42865 + 29 7PX 0.40617 0.00000 0.00000 0.48535 + 30 7PY 0.00000 0.40617 0.00000 0.00000 0.48535 + 31 7PZ 0.00000 0.00000 0.15041 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.13929 + 32 8D 0 0.00000 0.01180 + 33 8D+1 0.00000 0.00000 0.00244 + 34 8D-1 0.00000 0.00000 0.00000 0.00244 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00583 1.00292 1.00292 0.00000 + 3 3S 0.96804 0.48402 0.48402 0.00000 + 4 4S 0.98765 0.49383 0.49383 0.00000 + 5 5PX 2.00040 1.00020 1.00020 0.00000 + 6 5PY 2.00040 1.00020 1.00020 0.00000 + 7 5PZ 1.99882 0.99941 0.99941 0.00000 + 8 6PX 1.16335 0.58168 0.58168 0.00000 + 9 6PY 1.16335 0.58168 0.58168 0.00000 + 10 6PZ 0.63503 0.31751 0.31751 0.00000 + 11 7PX 0.82839 0.41419 0.41419 0.00000 + 12 7PY 0.82839 0.41419 0.41419 0.00000 + 13 7PZ 0.37436 0.18718 0.18718 0.00000 + 14 8D 0 0.03017 0.01509 0.01509 0.00000 + 15 8D+1 0.00786 0.00393 0.00393 0.00000 + 16 8D-1 0.00786 0.00393 0.00393 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 20 2S 2.00583 1.00292 1.00292 0.00000 + 21 3S 0.96804 0.48402 0.48402 0.00000 + 22 4S 0.98765 0.49383 0.49383 0.00000 + 23 5PX 2.00040 1.00020 1.00020 0.00000 + 24 5PY 2.00040 1.00020 1.00020 0.00000 + 25 5PZ 1.99882 0.99941 0.99941 0.00000 + 26 6PX 1.16335 0.58168 0.58168 0.00000 + 27 6PY 1.16335 0.58168 0.58168 0.00000 + 28 6PZ 0.63503 0.31751 0.31751 0.00000 + 29 7PX 0.82839 0.41419 0.41419 0.00000 + 30 7PY 0.82839 0.41419 0.41419 0.00000 + 31 7PZ 0.37436 0.18718 0.18718 0.00000 + 32 8D 0 0.03017 0.01509 0.01509 0.00000 + 33 8D+1 0.00786 0.00393 0.00393 0.00000 + 34 8D-1 0.00786 0.00393 0.00393 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.922715 0.077285 + 2 Cl 0.077285 16.922715 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 177.9257 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.5401 YY= -25.5401 ZZ= -22.2243 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.1053 YY= -1.1053 ZZ= 2.2105 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -27.5738 YYYY= -27.5738 ZZZZ= -151.8150 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.1913 XXZZ= -34.8585 YYZZ= -34.8585 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.584109110850D+01 E-N=-2.339903072263D+03 KE= 9.190747799908D+02 + Symmetry AG KE= 3.695468650429D+02 + Symmetry B1G KE= 3.889564503872D-35 + Symmetry B2G KE= 4.633552894602D+01 + Symmetry B3G KE= 4.633552894602D+01 + Symmetry AU KE= 8.016593626367D-35 + Symmetry B1U KE= 3.656842357618D+02 + Symmetry B2U KE= 4.558631064705D+01 + Symmetry B3U KE= 4.558631064705D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -104.895228 137.133433 + 2 (SGU)--O -104.895226 137.134079 + 3 (SGG)--O -10.619479 21.793525 + 4 (SGU)--O -10.619375 21.791399 + 5 (SGG)--O -8.087567 20.615406 + 6 (SGU)--O -8.087361 20.623506 + 7 (PIU)--O -8.082156 20.652826 + 8 (PIU)--O -8.082156 20.652826 + 9 (PIG)--O -8.082148 20.654553 + 10 (PIG)--O -8.082148 20.654553 + 11 (SGG)--O -1.215576 2.809090 + 12 (SGU)--O -1.020113 3.293135 + 13 (SGG)--O -0.591726 2.421979 + 14 (PIU)--O -0.566098 2.140329 + 15 (PIU)--O -0.566098 2.140329 + 16 (PIG)--O -0.447719 2.513211 + 17 (PIG)--O -0.447719 2.513211 + 18 (SGU)--V 0.031405 2.662832 + 19 (SGG)--V 0.621936 1.871629 + 20 (SGU)--V 0.679000 3.407074 + 21 (PIU)--V 0.703808 3.172979 + 22 (PIU)--V 0.703808 3.172979 + 23 (PIG)--V 0.758687 3.026127 + 24 (PIG)--V 0.758687 3.026127 + 25 (SGG)--V 0.763289 3.552473 + 26 (PIU)--V 0.786123 2.005035 + 27 (PIU)--V 0.786123 2.005035 + 28 (DLTG)--V 0.915625 2.066898 + 29 (DLTG)--V 0.915625 2.066898 + 30 (SGU)--V 0.964252 3.445144 + 31 (DLTU)--V 0.972406 2.133962 + 32 (DLTU)--V 0.972406 2.133962 + 33 (SGG)--V 1.058591 3.756223 + 34 (PIG)--V 1.162102 2.419200 + 35 (PIG)--V 1.162102 2.419200 + 36 (SGU)--V 1.623438 3.175315 + Total kinetic energy from orbitals= 9.190747799908D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl2\LOOS\25-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.01648224\\Ver + sion=ES64L-G09RevD.01\State=1-SGG\HF=-918.9609461\MP2=-919.2318934\MP3 + =-919.2563979\PUHF=-918.9609461\PMP2-0=-919.2318934\MP4SDQ=-919.257489 + 4\CCSD=-919.2575064\CCSD(T)=-919.2639061\RMSD=1.057e-09\PG=D*H [C*(Cl1 + .Cl1)]\\@ + + + ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, + BUT QUEERER THAN WE CAN SUPPOSE ... + + -- J. B. S. HALDANE + Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:53:44 2019. diff --git a/Ref/Molecules/g09/VDZ/Cl2.xyz b/Ref/Molecules/g09/VDZ/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/Ref/Molecules/g09/VDZ/ClF.inp b/Ref/Molecules/g09/VDZ/ClF.inp new file mode 100644 index 0000000..cfa19ee --- /dev/null +++ b/Ref/Molecules/g09/VDZ/ClF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/Ref/Molecules/g09/VDZ/ClF.out b/Ref/Molecules/g09/VDZ/ClF.out new file mode 100644 index 0000000..0a8d3c6 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/ClF.out @@ -0,0 +1,1437 @@ + Entering Gaussian System, Link 0=g09 + Input=ClF.inp + Output=ClF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39892.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39893. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:53:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + Cl 1 R1 + Variables: + R1 1.64275 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 35 + AtmWgt= 18.9984033 34.9688527 + NucSpn= 1 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 + NMagM= 2.6288670 0.8218740 + AtZNuc= 9.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.642751 + --------------------------------------------------------------------- + Stoichiometry ClF + Framework group C*V[C*(FCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 -1.074106 + 2 17 0 0.000000 0.000000 0.568645 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 + Leave Link 202 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.029766717715 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.029766717715 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.029766717715 + 0.1640000000D+01 0.1000000000D+01 + Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.074582379967 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.074582379967 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.074582379967 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.074582379967 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.074582379967 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.074582379967 + 0.6000000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 49.2856940974 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 1.20D-01 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -558.367901784030 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1013436. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -558.816369015894 + DIIS: error= 5.40D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -558.816369015894 IErMin= 1 ErrMin= 5.40D-02 + ErrMax= 5.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-02 BMatP= 8.27D-02 + IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.568 Goal= None Shift= 0.000 + GapD= 0.568 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.99D-03 MaxDP=5.93D-02 OVMax= 5.93D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -558.839206086265 Delta-E= -0.022837070371 Rises=F Damp=F + DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -558.839206086265 IErMin= 2 ErrMin= 1.43D-02 + ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-03 BMatP= 8.27D-02 + IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 + Coeff-Com: 0.140D+00 0.860D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.120D+00 0.880D+00 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=2.36D-03 MaxDP=2.12D-02 DE=-2.28D-02 OVMax= 3.02D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -558.842945392986 Delta-E= -0.003739306720 Rises=F Damp=F + DIIS: error= 6.79D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -558.842945392986 IErMin= 3 ErrMin= 6.79D-03 + ErrMax= 6.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 7.35D-03 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.79D-02 + Coeff-Com: -0.121D-01 0.309D+00 0.703D+00 + Coeff-En: 0.000D+00 0.289D-01 0.971D+00 + Coeff: -0.113D-01 0.290D+00 0.722D+00 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=7.77D-04 MaxDP=1.09D-02 DE=-3.74D-03 OVMax= 1.31D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -558.844083670297 Delta-E= -0.001138277312 Rises=F Damp=F + DIIS: error= 9.88D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -558.844083670297 IErMin= 4 ErrMin= 9.88D-04 + ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.67D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 + Coeff-Com: -0.515D-02-0.389D-01 0.371D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.510D-02-0.385D-01 0.367D-01 0.101D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=1.28D-03 DE=-1.14D-03 OVMax= 5.55D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -558.844106456934 Delta-E= -0.000022786637 Rises=F Damp=F + DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -558.844106456934 IErMin= 5 ErrMin= 1.75D-04 + ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.81D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 + Coeff-Com: 0.160D-02-0.202D-01-0.388D-01-0.717D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.160D-02-0.201D-01-0.388D-01-0.716D-01 0.113D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=4.42D-05 MaxDP=4.96D-04 DE=-2.28D-05 OVMax= 6.69D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -558.844108557302 Delta-E= -0.000002100368 Rises=F Damp=F + DIIS: error= 6.59D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -558.844108557302 IErMin= 6 ErrMin= 6.59D-05 + ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01 + Coeff: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.92D-05 MaxDP=1.90D-04 DE=-2.10D-06 OVMax= 3.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -558.844108815744 Delta-E= -0.000000258442 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -558.844108815744 IErMin= 7 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00 + Coeff-Com: 0.116D+01 + Coeff: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00 + Coeff: 0.116D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=1.61D-05 DE=-2.58D-07 OVMax= 3.66D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -558.844108818387 Delta-E= -0.000000002644 Rises=F Damp=F + DIIS: error= 7.16D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -558.844108818387 IErMin= 8 ErrMin= 7.16D-07 + ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01 + Coeff-Com: -0.381D-01 0.106D+01 + Coeff: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01 + Coeff: -0.381D-01 0.106D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=2.03D-07 MaxDP=1.32D-06 DE=-2.64D-09 OVMax= 2.40D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -558.844108818431 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -558.844108818431 IErMin= 9 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 3.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02 + Coeff-Com: -0.280D-01-0.431D-01 0.107D+01 + Coeff: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02 + Coeff: -0.280D-01-0.431D-01 0.107D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=3.38D-08 MaxDP=2.96D-07 DE=-4.37D-11 OVMax= 4.35D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -558.844108818431 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.67D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -558.844108818431 IErMin=10 ErrMin= 1.67D-08 + ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 5.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04 + Coeff-Com: 0.431D-02-0.182D-01-0.128D+00 0.114D+01 + Coeff: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04 + Coeff: 0.431D-02-0.182D-01-0.128D+00 0.114D+01 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=4.91D-09 MaxDP=4.62D-08 DE=-2.27D-13 OVMax= 4.74D-08 + + SCF Done: E(ROHF) = -558.844108818 A.U. after 10 cycles + NFock= 10 Conv=0.49D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.588542830135D+02 PE=-1.430857427856D+03 EE= 2.638733419268D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.71D-04 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.71D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2028965367D-15 + Leave Link 801 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33358296 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116298 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33358296 + LASXX= 12179 LTotXX= 12179 LenRXX= 108290 + LTotAB= 8144 MaxLAS= 108290 LenRXY= 8144 + NonZer= 116298 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 837330 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1143082090D-01 E2= -0.4272288065D-01 + alpha-beta T2 = 0.6868643967D-01 E2= -0.2413711211D+00 + beta-beta T2 = 0.1143082090D-01 E2= -0.4272288065D-01 + ANorm= 0.1044771784D+01 + E2 = -0.3268168824D+00 EUMP2 = -0.55917092570082D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55884410882D+03 E(PMP2)= -0.55917092570D+03 + Leave Link 804 at Mon Mar 25 23:53:46 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.16550457D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8003367D-02 conv= 1.00D-05. + RLE energy= -0.3220502240 + E3= -0.11713248D-01 EROMP3= -0.55918263895D+03 + E4(SDQ)= -0.51025607D-02 ROMP4(SDQ)= -0.55918774151D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32197967 E(Corr)= -559.16608849 + NORM(A)= 0.10429499D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8585901D-01 conv= 1.00D-05. + RLE energy= -0.3244369669 + DE(Corr)= -0.33328347 E(CORR)= -559.17739229 Delta=-1.13D-02 + NORM(A)= 0.10438143D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1620162D-01 conv= 1.00D-05. + RLE energy= -0.3308865680 + DE(Corr)= -0.33495473 E(CORR)= -559.17906355 Delta=-1.67D-03 + NORM(A)= 0.10465788D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2600370D-01 conv= 1.00D-05. + RLE energy= -0.3458411982 + DE(Corr)= -0.33727788 E(CORR)= -559.18138670 Delta=-2.32D-03 + NORM(A)= 0.10559560D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3717844D-02 conv= 1.00D-05. + RLE energy= -0.3415800021 + DE(Corr)= -0.34446486 E(CORR)= -559.18857368 Delta=-7.19D-03 + NORM(A)= 0.10530879D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9720782D-02 conv= 1.00D-05. + RLE energy= -0.3431888027 + DE(Corr)= -0.34241219 E(CORR)= -559.18652101 Delta= 2.05D-03 + NORM(A)= 0.10542861D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5420421D-03 conv= 1.00D-05. + RLE energy= -0.3431814730 + DE(Corr)= -0.34318871 E(CORR)= -559.18729753 Delta=-7.77D-04 + NORM(A)= 0.10542911D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9632256D-04 conv= 1.00D-05. + RLE energy= -0.3431833564 + DE(Corr)= -0.34318409 E(CORR)= -559.18729291 Delta= 4.61D-06 + NORM(A)= 0.10542919D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1244021D-04 conv= 1.00D-05. + RLE energy= -0.3431830559 + DE(Corr)= -0.34318189 E(CORR)= -559.18729070 Delta= 2.21D-06 + NORM(A)= 0.10542922D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.9024360D-05 conv= 1.00D-05. + RLE energy= -0.3431834849 + DE(Corr)= -0.34318307 E(CORR)= -559.18729189 Delta=-1.18D-06 + NORM(A)= 0.10542922D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5069323D-05 conv= 1.00D-05. + RLE energy= -0.3431832781 + DE(Corr)= -0.34318323 E(CORR)= -559.18729205 Delta=-1.66D-07 + NORM(A)= 0.10542923D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8724975D-06 conv= 1.00D-05. + RLE energy= -0.3431834380 + DE(Corr)= -0.34318342 E(CORR)= -559.18729224 Delta=-1.91D-07 + NORM(A)= 0.10542923D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6014466D-06 conv= 1.00D-05. + RLE energy= -0.3431834203 + DE(Corr)= -0.34318340 E(CORR)= -559.18729221 Delta= 2.87D-08 + NORM(A)= 0.10542924D+01 + CI/CC converged in 13 iterations to DelEn= 2.87D-08 Conv= 1.00D-07 ErrA1= 3.60D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 11 11 14 14 -0.110166D+00 + Largest amplitude= 1.10D-01 + Time for triples= 6.22 seconds. + T4(CCSD)= -0.71500934D-02 + T5(CCSD)= 0.44353585D-03 + CCSD(T)= -0.55919399877D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 10.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417 + Alpha occ. eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561 + Alpha occ. eigenvalues -- -0.68509 -0.49266 -0.49266 + Alpha virt. eigenvalues -- 0.06838 0.69068 0.71730 0.71730 0.77666 + Alpha virt. eigenvalues -- 0.90596 0.90596 0.92661 0.92661 1.14137 + Alpha virt. eigenvalues -- 1.51498 1.51498 1.56480 2.37847 3.94606 + Alpha virt. eigenvalues -- 3.94606 3.96213 3.96213 4.20286 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417 + 1 1 F 1S 0.00000 0.99712 -0.00002 0.00010 0.00000 + 2 2S -0.00001 0.01466 0.00025 -0.00022 0.00000 + 3 3S 0.00004 -0.00358 0.00027 0.00003 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00010 + 6 4PZ 0.00000 0.00104 0.00031 -0.00040 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016 + 9 5PZ -0.00001 -0.00117 -0.00060 0.00001 0.00000 + 10 6D 0 -0.00002 -0.00031 -0.00042 -0.00017 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 1.00143 -0.00001 -0.27930 -0.00212 0.00000 + 16 2S -0.00500 -0.00017 1.03640 0.00778 0.00000 + 17 3S 0.00077 -0.00031 0.03413 -0.00089 0.00000 + 18 4S -0.00042 0.00120 -0.00915 0.00034 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99994 + 21 5PZ -0.00007 0.00006 -0.00709 0.99878 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00025 + 24 6PZ 0.00001 -0.00028 -0.00107 0.00339 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00161 + 27 7PZ 0.00002 -0.00090 0.00041 0.00033 0.00000 + 28 8D 0 0.00001 0.00044 0.00042 -0.00053 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00037 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561 + 1 1 F 1S 0.00000 -0.22099 0.06867 0.00000 0.00000 + 2 2S 0.00000 0.47202 -0.15347 0.00000 0.00000 + 3 3S 0.00000 0.53156 -0.21349 0.00000 0.00000 + 4 4PX 0.00010 0.00000 0.00000 0.00000 0.62519 + 5 4PY 0.00000 0.00000 0.00000 0.62519 0.00000 + 6 4PZ 0.00000 0.05311 0.15924 0.00000 0.00000 + 7 5PX -0.00016 0.00000 0.00000 0.00000 0.42765 + 8 5PY 0.00000 0.00000 0.00000 0.42765 0.00000 + 9 5PZ 0.00000 0.03901 0.08854 0.00000 0.00000 + 10 6D 0 0.00000 0.00852 0.01071 0.00000 0.00000 + 11 6D+1 0.00004 0.00000 0.00000 0.00000 0.01462 + 12 6D-1 0.00000 0.00000 0.00000 0.01462 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.01859 0.08035 0.00000 0.00000 + 16 2S 0.00000 -0.06490 -0.28242 0.00000 0.00000 + 17 3S 0.00000 0.10934 0.50008 0.00000 0.00000 + 18 4S 0.00000 0.07757 0.49830 0.00000 0.00000 + 19 5PX 0.99994 0.00000 0.00000 0.00000 -0.08791 + 20 5PY 0.00000 0.00000 0.00000 -0.08791 0.00000 + 21 5PZ 0.00000 0.04054 -0.00079 0.00000 0.00000 + 22 6PX -0.00025 0.00000 0.00000 0.00000 0.20882 + 23 6PY 0.00000 0.00000 0.00000 0.20882 0.00000 + 24 6PZ 0.00000 -0.07963 0.00249 0.00000 0.00000 + 25 7PX 0.00161 0.00000 0.00000 0.00000 0.13204 + 26 7PY 0.00000 0.00000 0.00000 0.13204 0.00000 + 27 7PZ 0.00000 -0.01251 0.01923 0.00000 0.00000 + 28 8D 0 0.00000 0.02999 0.00601 0.00000 0.00000 + 29 8D+1 -0.00037 0.00000 0.00000 0.00000 -0.03683 + 30 8D-1 0.00000 0.00000 0.00000 -0.03683 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.68509 -0.49266 -0.49266 0.06838 0.69068 + 1 1 F 1S 0.03137 0.00000 0.00000 -0.05254 -0.01040 + 2 2S -0.08197 0.00000 0.00000 0.08635 -0.06398 + 3 3S -0.10085 0.00000 0.00000 0.41008 0.49712 + 4 4PX 0.00000 0.00000 -0.26553 0.00000 0.00000 + 5 4PY 0.00000 -0.26553 0.00000 0.00000 0.00000 + 6 4PZ 0.48906 0.00000 0.00000 0.38247 -0.23900 + 7 5PX 0.00000 0.00000 -0.21252 0.00000 0.00000 + 8 5PY 0.00000 -0.21252 0.00000 0.00000 0.00000 + 9 5PZ 0.36259 0.00000 0.00000 0.44695 0.16305 + 10 6D 0 0.02031 0.00000 0.00000 -0.00032 0.03747 + 11 6D+1 0.00000 0.00000 0.00188 0.00000 0.00000 + 12 6D-1 0.00000 0.00188 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S -0.02051 0.00000 0.00000 -0.01966 0.01036 + 16 2S 0.08227 0.00000 0.00000 0.07510 0.04728 + 17 3S -0.11891 0.00000 0.00000 -0.12629 0.19593 + 18 4S -0.25006 0.00000 0.00000 -0.27296 -0.33754 + 19 5PX 0.00000 0.00000 -0.26131 0.00000 0.00000 + 20 5PY 0.00000 -0.26131 0.00000 0.00000 0.00000 + 21 5PZ 0.16707 0.00000 0.00000 -0.20000 0.29824 + 22 6PX 0.00000 0.00000 0.65136 0.00000 0.00000 + 23 6PY 0.00000 0.65136 0.00000 0.00000 0.00000 + 24 6PZ -0.39116 0.00000 0.00000 0.47702 -1.17869 + 25 7PX 0.00000 0.00000 0.45715 0.00000 0.00000 + 26 7PY 0.00000 0.45715 0.00000 0.00000 0.00000 + 27 7PZ -0.16024 0.00000 0.00000 0.73121 1.33893 + 28 8D 0 0.07196 0.00000 0.00000 0.10385 0.10792 + 29 8D+1 0.00000 0.00000 0.01490 0.00000 0.00000 + 30 8D-1 0.00000 0.01490 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.71730 0.71730 0.77666 0.90596 0.90596 + 1 1 F 1S 0.00000 0.00000 0.01271 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.03514 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.16977 0.00000 0.00000 + 4 4PX 0.00000 -0.04041 0.00000 0.29051 0.00000 + 5 4PY -0.04041 0.00000 0.00000 0.00000 0.29051 + 6 4PZ 0.00000 0.00000 0.06052 0.00000 0.00000 + 7 5PX 0.00000 -0.09948 0.00000 -0.12357 0.00000 + 8 5PY -0.09948 0.00000 0.00000 0.00000 -0.12357 + 9 5PZ 0.00000 0.00000 -0.12299 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.02432 0.00000 0.00000 + 11 6D+1 0.00000 -0.00678 0.00000 -0.03810 0.00000 + 12 6D-1 -0.00678 0.00000 0.00000 0.00000 -0.03810 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 -0.11320 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.24119 0.00000 0.00000 + 17 3S 0.00000 0.00000 -1.77228 0.00000 0.00000 + 18 4S 0.00000 0.00000 1.91209 0.00000 0.00000 + 19 5PX 0.00000 0.29167 0.00000 -0.03699 0.00000 + 20 5PY 0.29167 0.00000 0.00000 0.00000 -0.03699 + 21 5PZ 0.00000 0.00000 0.04706 0.00000 0.00000 + 22 6PX 0.00000 -1.17828 0.00000 0.14966 0.00000 + 23 6PY -1.17828 0.00000 0.00000 0.00000 0.14966 + 24 6PZ 0.00000 0.00000 -0.17348 0.00000 0.00000 + 25 7PX 0.00000 1.22174 0.00000 -0.13681 0.00000 + 26 7PY 1.22174 0.00000 0.00000 0.00000 -0.13681 + 27 7PZ 0.00000 0.00000 0.03018 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 -0.25017 0.00000 0.00000 + 29 8D+1 0.00000 0.12389 0.00000 0.94294 0.00000 + 30 8D-1 0.12389 0.00000 0.00000 0.00000 0.94294 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.92661 0.92661 1.14137 1.51498 1.51498 + 1 1 F 1S 0.00000 0.00000 0.07475 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.37044 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.23539 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.88734 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.88734 + 6 4PZ 0.00000 0.00000 -0.03602 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.12535 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 1.12535 + 9 5PZ 0.00000 0.00000 -0.58420 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.02555 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.03301 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03301 + 13 6D+2 0.00000 0.00837 0.00000 0.00000 0.00000 + 14 6D-2 0.00837 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 -0.03282 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.13328 0.00000 0.00000 + 17 3S 0.00000 0.00000 -0.60648 0.00000 0.00000 + 18 4S 0.00000 0.00000 0.94604 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.01204 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.01204 + 21 5PZ 0.00000 0.00000 -0.01458 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.08048 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.08048 + 24 6PZ 0.00000 0.00000 0.09300 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.29718 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.29718 + 27 7PZ 0.00000 0.00000 -0.56049 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 1.01073 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.36319 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.36319 + 31 8D+2 0.00000 0.99989 0.00000 0.00000 0.00000 + 32 8D-2 0.99989 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.56480 2.37847 3.94606 3.94606 3.96213 + 1 1 F 1S -0.02582 0.03168 0.00000 0.00000 0.00000 + 2 2S 0.38526 -1.67428 0.00000 0.00000 0.00000 + 3 3S -0.37667 2.31033 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.03843 + 6 4PZ -0.90400 -0.29613 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06202 + 9 5PZ 1.08496 0.96584 0.00000 0.00000 0.00000 + 10 6D 0 -0.03616 -0.14727 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 1.00249 + 13 6D+2 0.00000 0.00000 0.00000 1.00001 0.00000 + 14 6D-2 0.00000 0.00000 1.00001 0.00000 0.00000 + 15 2 Cl 1S -0.01897 0.01434 0.00000 0.00000 0.00000 + 16 2S -0.02429 0.16515 0.00000 0.00000 0.00000 + 17 3S -0.28830 0.40924 0.00000 0.00000 0.00000 + 18 4S 0.02272 -1.12310 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00454 + 21 5PZ -0.06930 -0.05061 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00131 + 24 6PZ 0.37742 0.19380 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.06569 + 27 7PZ -0.13335 0.76601 0.00000 0.00000 0.00000 + 28 8D 0 0.08266 -0.51913 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.12686 + 31 8D+2 0.00000 0.00000 0.00000 -0.01785 0.00000 + 32 8D-2 0.00000 0.00000 -0.01785 0.00000 0.00000 + 31 32 + V V + Eigenvalues -- 3.96213 4.20286 + 1 1 F 1S 0.00000 -0.00626 + 2 2S 0.00000 -0.37924 + 3 3S 0.00000 0.63888 + 4 4PX -0.03843 0.00000 + 5 4PY 0.00000 0.00000 + 6 4PZ 0.00000 -0.12307 + 7 5PX 0.06202 0.00000 + 8 5PY 0.00000 0.00000 + 9 5PZ 0.00000 0.43540 + 10 6D 0 0.00000 1.01475 + 11 6D+1 1.00249 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 + 15 2 Cl 1S 0.00000 -0.00335 + 16 2S 0.00000 0.06691 + 17 3S 0.00000 0.05430 + 18 4S 0.00000 -0.37983 + 19 5PX 0.00454 0.00000 + 20 5PY 0.00000 0.00000 + 21 5PZ 0.00000 -0.07119 + 22 6PX 0.00131 0.00000 + 23 6PY 0.00000 0.00000 + 24 6PZ 0.00000 0.25650 + 25 7PX -0.06569 0.00000 + 26 7PY 0.00000 0.00000 + 27 7PZ 0.00000 0.19944 + 28 8D 0 0.00000 -0.35221 + 29 8D+1 0.12686 0.00000 + 30 8D-1 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04879 + 2 2S -0.10280 0.25329 + 3 3S -0.13886 0.29189 0.33832 + 4 4PX 0.00000 0.00000 0.00000 0.46137 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.46137 + 6 4PZ 0.01558 -0.03944 -0.05509 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32379 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32379 + 9 5PZ 0.00767 -0.02492 -0.03473 0.00000 0.00000 + 10 6D 0 -0.00082 0.00071 0.00020 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00865 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00865 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00076 -0.00195 -0.00524 0.00000 0.00000 + 16 2S -0.00265 0.00622 0.01778 0.00000 0.00000 + 17 3S 0.00614 -0.01538 -0.03664 0.00000 0.00000 + 18 4S 0.01043 -0.01934 -0.03994 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.01452 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.01452 + 21 5PZ -0.00361 0.00534 0.00489 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.04240 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04240 + 24 6PZ 0.00522 -0.00591 -0.00341 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.03884 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03884 + 27 7PZ -0.00184 0.00426 0.00541 0.00000 0.00000 + 28 8D 0 -0.00352 0.00734 0.00740 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.02698 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02698 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26736 + 7 5PX 0.00000 0.22805 + 8 5PY 0.00000 0.00000 0.22805 + 9 5PZ 0.19350 0.00000 0.00000 0.14084 + 10 6D 0 0.01209 0.00000 0.00000 0.00865 0.00060 + 11 6D+1 0.00000 0.00586 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00586 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00367 0.00000 0.00000 0.00056 0.00070 + 16 2S -0.00787 0.00000 0.00000 0.00167 -0.00234 + 17 3S 0.02730 0.00000 0.00000 0.00541 0.00386 + 18 4S -0.03883 0.00000 0.00000 -0.04352 0.00092 + 19 5PX 0.00000 0.01778 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.01778 0.00000 0.00000 + 21 5PZ 0.08333 0.00000 0.00000 0.06210 0.00356 + 22 6PX 0.00000 -0.04912 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.04912 0.00000 0.00000 + 24 6PZ -0.19514 0.00000 0.00000 -0.14472 -0.00860 + 25 7PX 0.00000 -0.04069 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.04069 0.00000 0.00000 + 27 7PZ -0.07597 0.00000 0.00000 -0.05689 -0.00316 + 28 8D 0 0.03774 0.00000 0.00000 0.02779 0.00178 + 29 8D+1 0.00000 -0.01892 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.01892 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00022 + 12 6D-1 0.00000 0.00022 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08810 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.32008 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03590 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04875 + 19 5PX -0.00174 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00174 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00293 + 22 6PX 0.00428 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00428 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00705 + 25 7PX 0.00279 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00279 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00450 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00055 + 29 8D+1 -0.00051 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.16495 + 17 3S -0.12276 0.27734 + 18 4S -0.17582 0.28709 0.31693 + 19 5PX 0.00000 0.00000 0.00000 1.07589 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.07589 + 21 5PZ 0.01176 -0.01696 -0.03863 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.18881 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.18881 + 24 6PZ -0.02880 0.03901 0.09289 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.12945 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.12945 + 27 7PZ -0.01738 0.02731 0.04868 0.00000 0.00000 + 28 8D 0 0.00271 -0.00226 -0.01268 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.00102 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00102 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.02717 + 22 6PX 0.00000 0.46788 + 23 6PY 0.00000 0.00000 0.46788 + 24 6PZ -0.06518 0.00000 0.00000 0.15937 + 25 7PX 0.00000 0.32534 0.00000 0.00000 0.22642 + 26 7PY 0.00000 0.00000 0.32534 0.00000 0.00000 + 27 7PZ -0.02696 0.00000 0.00000 0.06373 0.00000 + 28 8D 0 0.01271 0.00000 0.00000 -0.03052 0.00000 + 29 8D+1 0.00000 0.00201 0.00000 0.00000 0.00195 + 30 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.22642 + 27 7PZ 0.00000 0.02621 + 28 8D 0 0.00000 -0.01179 0.00611 + 29 8D+1 0.00000 0.00000 0.00000 0.00158 + 30 8D-1 0.00195 0.00000 0.00000 0.00000 0.00158 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04879 + 2 2S -0.10280 0.25329 + 3 3S -0.13886 0.29189 0.33832 + 4 4PX 0.00000 0.00000 0.00000 0.46137 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.46137 + 6 4PZ 0.01558 -0.03944 -0.05509 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32379 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32379 + 9 5PZ 0.00767 -0.02492 -0.03473 0.00000 0.00000 + 10 6D 0 -0.00082 0.00071 0.00020 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00865 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00865 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00076 -0.00195 -0.00524 0.00000 0.00000 + 16 2S -0.00265 0.00622 0.01778 0.00000 0.00000 + 17 3S 0.00614 -0.01538 -0.03664 0.00000 0.00000 + 18 4S 0.01043 -0.01934 -0.03994 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.01452 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.01452 + 21 5PZ -0.00361 0.00534 0.00489 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.04240 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04240 + 24 6PZ 0.00522 -0.00591 -0.00341 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.03884 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03884 + 27 7PZ -0.00184 0.00426 0.00541 0.00000 0.00000 + 28 8D 0 -0.00352 0.00734 0.00740 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.02698 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02698 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26736 + 7 5PX 0.00000 0.22805 + 8 5PY 0.00000 0.00000 0.22805 + 9 5PZ 0.19350 0.00000 0.00000 0.14084 + 10 6D 0 0.01209 0.00000 0.00000 0.00865 0.00060 + 11 6D+1 0.00000 0.00586 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00586 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00367 0.00000 0.00000 0.00056 0.00070 + 16 2S -0.00787 0.00000 0.00000 0.00167 -0.00234 + 17 3S 0.02730 0.00000 0.00000 0.00541 0.00386 + 18 4S -0.03883 0.00000 0.00000 -0.04352 0.00092 + 19 5PX 0.00000 0.01778 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.01778 0.00000 0.00000 + 21 5PZ 0.08333 0.00000 0.00000 0.06210 0.00356 + 22 6PX 0.00000 -0.04912 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.04912 0.00000 0.00000 + 24 6PZ -0.19514 0.00000 0.00000 -0.14472 -0.00860 + 25 7PX 0.00000 -0.04069 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.04069 0.00000 0.00000 + 27 7PZ -0.07597 0.00000 0.00000 -0.05689 -0.00316 + 28 8D 0 0.03774 0.00000 0.00000 0.02779 0.00178 + 29 8D+1 0.00000 -0.01892 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.01892 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00022 + 12 6D-1 0.00000 0.00022 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08810 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.32008 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03590 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04875 + 19 5PX -0.00174 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00174 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00293 + 22 6PX 0.00428 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00428 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00705 + 25 7PX 0.00279 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00279 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00450 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00055 + 29 8D+1 -0.00051 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.16495 + 17 3S -0.12276 0.27734 + 18 4S -0.17582 0.28709 0.31693 + 19 5PX 0.00000 0.00000 0.00000 1.07589 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.07589 + 21 5PZ 0.01176 -0.01696 -0.03863 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.18881 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.18881 + 24 6PZ -0.02880 0.03901 0.09289 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.12945 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.12945 + 27 7PZ -0.01738 0.02731 0.04868 0.00000 0.00000 + 28 8D 0 0.00271 -0.00226 -0.01268 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.00102 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00102 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.02717 + 22 6PX 0.00000 0.46788 + 23 6PY 0.00000 0.00000 0.46788 + 24 6PZ -0.06518 0.00000 0.00000 0.15937 + 25 7PX 0.00000 0.32534 0.00000 0.00000 0.22642 + 26 7PY 0.00000 0.00000 0.32534 0.00000 0.00000 + 27 7PZ -0.02696 0.00000 0.00000 0.06373 0.00000 + 28 8D 0 0.01271 0.00000 0.00000 -0.03052 0.00000 + 29 8D+1 0.00000 0.00201 0.00000 0.00000 0.00195 + 30 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.22642 + 27 7PZ 0.00000 0.02621 + 28 8D 0 0.00000 -0.01179 0.00611 + 29 8D+1 0.00000 0.00000 0.00000 0.00158 + 30 8D-1 0.00195 0.00000 0.00000 0.00000 0.00158 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09757 + 2 2S -0.04757 0.50659 + 3 3S -0.05138 0.46090 0.67665 + 4 4PX 0.00000 0.00000 0.00000 0.92274 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.92274 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31754 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31754 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00060 0.00000 0.00000 + 17 3S 0.00003 -0.00089 -0.00933 0.00000 0.00000 + 18 4S 0.00038 -0.00435 -0.02098 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 -0.00001 -0.00016 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00114 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00114 + 24 6PZ -0.00007 0.00080 0.00135 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00470 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00470 + 27 7PZ 0.00019 -0.00243 -0.00551 0.00000 0.00000 + 28 8D 0 -0.00009 0.00165 0.00304 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00212 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00212 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.53472 + 7 5PX 0.00000 0.45609 + 8 5PY 0.00000 0.00000 0.45609 + 9 5PZ 0.18976 0.00000 0.00000 0.28167 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00120 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 16 2S -0.00001 0.00000 0.00000 0.00024 0.00000 + 17 3S 0.00228 0.00000 0.00000 0.00329 0.00034 + 18 4S -0.00600 0.00000 0.00000 -0.03232 0.00007 + 19 5PX 0.00000 0.00036 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00036 0.00000 0.00000 + 21 5PZ -0.00024 0.00000 0.00000 -0.00624 -0.00002 + 22 6PX 0.00000 -0.01127 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.01127 0.00000 0.00000 + 24 6PZ 0.03417 0.00000 0.00000 0.10370 0.00142 + 25 7PX 0.00000 -0.02351 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.02351 0.00000 0.00000 + 27 7PZ 0.01665 0.00000 0.00000 0.03711 0.00013 + 28 8D 0 0.01054 0.00000 0.00000 0.01387 0.00046 + 29 8D+1 0.00000 0.00730 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00730 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00043 + 12 6D-1 0.00000 0.00043 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17620 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.17684 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00377 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00452 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00021 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00024 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00024 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00007 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 2.32990 + 17 3S -0.04063 0.55469 + 18 4S -0.10816 0.48437 0.63386 + 19 5PX 0.00000 0.00000 0.00000 2.15179 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.15179 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.12847 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.12847 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02319 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02319 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.05434 + 22 6PX 0.00000 0.93576 + 23 6PY 0.00000 0.00000 0.93576 + 24 6PZ -0.04435 0.00000 0.00000 0.31874 + 25 7PX 0.00000 0.40302 0.00000 0.00000 0.45284 + 26 7PY 0.00000 0.00000 0.40302 0.00000 0.00000 + 27 7PZ -0.00483 0.00000 0.00000 0.07894 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.45284 + 27 7PZ 0.00000 0.05241 + 28 8D 0 0.00000 0.00000 0.01223 + 29 8D+1 0.00000 0.00000 0.00000 0.00316 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00316 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99905 0.99953 0.99953 0.00000 + 2 2S 0.91470 0.45735 0.45735 0.00000 + 3 3S 1.05516 0.52758 0.52758 0.00000 + 4 4PX 1.23656 0.61828 0.61828 0.00000 + 5 4PY 1.23656 0.61828 0.61828 0.00000 + 6 4PZ 0.78187 0.39094 0.39094 0.00000 + 7 5PX 0.74652 0.37326 0.37326 0.00000 + 8 5PY 0.74652 0.37326 0.37326 0.00000 + 9 5PZ 0.59110 0.29555 0.29555 0.00000 + 10 6D 0 0.00361 0.00180 0.00180 0.00000 + 11 6D+1 0.00095 0.00048 0.00048 0.00000 + 12 6D-1 0.00095 0.00048 0.00048 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 2.00009 1.00004 1.00004 0.00000 + 16 2S 2.00510 1.00255 1.00255 0.00000 + 17 3S 0.99038 0.49519 0.49519 0.00000 + 18 4S 0.95139 0.47569 0.47569 0.00000 + 19 5PX 2.00050 1.00025 1.00025 0.00000 + 20 5PY 2.00050 1.00025 1.00025 0.00000 + 21 5PZ 1.99850 0.99925 0.99925 0.00000 + 22 6PX 1.19811 0.59905 0.59905 0.00000 + 23 6PY 1.19811 0.59905 0.59905 0.00000 + 24 6PZ 0.49470 0.24735 0.24735 0.00000 + 25 7PX 0.80470 0.40235 0.40235 0.00000 + 26 7PY 0.80470 0.40235 0.40235 0.00000 + 27 7PZ 0.17267 0.08633 0.08633 0.00000 + 28 8D 0 0.04169 0.02085 0.02085 0.00000 + 29 8D+1 0.01265 0.00633 0.00633 0.00000 + 30 8D-1 0.01265 0.00633 0.00633 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.230515 0.083036 + 2 Cl 0.083036 16.603413 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.313551 0.000000 + 2 Cl 0.313551 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F -0.313551 0.000000 + 2 Cl 0.313551 0.000000 + Electronic spatial extent (au): = 94.2829 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.4346 Tot= 1.4346 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.2394 YY= -17.2394 ZZ= -16.0581 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3938 YY= -0.3938 ZZ= 0.7876 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5597 XYY= 0.0000 + XXY= 0.0000 XXZ= -2.1746 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -2.1746 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.8819 YYYY= -15.8819 ZZZZ= -63.0756 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.2940 XXZZ= -14.3908 YYZZ= -14.3908 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.928569409744D+01 E-N=-1.430857427490D+03 KE= 5.588542830135D+02 + Symmetry A1 KE= 4.536314765543D+02 + Symmetry A2 KE=-8.255043796216D-51 + Symmetry B1 KE= 5.261140322959D+01 + Symmetry B2 KE= 5.261140322959D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.931618 137.134170 + 2 O -26.355353 37.252789 + 3 O -10.651975 21.797019 + 4 O -8.120524 20.615401 + 5 O -8.114172 20.657899 + 6 O -8.114172 20.657899 + 7 O -1.633100 3.772569 + 8 O -1.105688 3.333154 + 9 O -0.715611 2.993880 + 10 O -0.715611 2.993880 + 11 O -0.685091 2.910637 + 12 O -0.492658 2.653922 + 13 O -0.492658 2.653922 + 14 V 0.068382 2.871255 + 15 V 0.690679 3.470932 + 16 V 0.717298 3.049407 + 17 V 0.717298 3.049407 + 18 V 0.776658 3.473199 + 19 V 0.905964 2.405278 + 20 V 0.905964 2.405278 + 21 V 0.926607 2.099819 + 22 V 0.926607 2.099819 + 23 V 1.141375 2.944695 + 24 V 1.514976 4.335386 + 25 V 1.514976 4.335386 + 26 V 1.564802 4.863058 + 27 V 2.378469 5.401602 + 28 V 3.946061 5.741002 + 29 V 3.946061 5.741002 + 30 V 3.962129 5.800403 + 31 V 3.962129 5.800403 + 32 V 4.202864 6.284186 + Total kinetic energy from orbitals= 5.588542830135D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1F1\LOOS\25-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-558.8441088\MP2=-559.1709257\MP3 + =-559.1826389\PUHF=-558.8441088\PMP2-0=-559.1709257\MP4SDQ=-559.187741 + 5\CCSD=-559.1872922\CCSD(T)=-559.1939988\RMSD=4.911e-09\PG=C*V [C*(F1C + l1)]\\@ + + + THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED + BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE + AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND + POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE + SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES + WITH THE PERSIAN KING. + -- JOHANN JOACHIM BECHER, 1635-1682 + ACTA LABORATORII CHYMICA MONACENSIS, 1669 + Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:54:11 2019. diff --git a/Ref/Molecules/g09/VDZ/ClF.xyz b/Ref/Molecules/g09/VDZ/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/Ref/Molecules/g09/VDZ/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/Ref/Molecules/g09/VDZ/ClO.inp b/Ref/Molecules/g09/VDZ/ClO.inp new file mode 100644 index 0000000..a47d310 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/ClO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/Ref/Molecules/g09/VDZ/ClO.out b/Ref/Molecules/g09/VDZ/ClO.out new file mode 100644 index 0000000..d5bc70b --- /dev/null +++ b/Ref/Molecules/g09/VDZ/ClO.out @@ -0,0 +1,1553 @@ + Entering Gaussian System, Link 0=g09 + Input=ClO.inp + Output=ClO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39894.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39895. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:54:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + O 1 R + Variables: + R 1.59263 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 16 + AtmWgt= 34.9688527 15.9949146 + NucSpn= 3 0 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 0.0000000 + AtZNuc= 17.0000000 8.0000000 + Leave Link 101 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.592628 + --------------------------------------------------------------------- + Stoichiometry ClO(2) + Framework group C*V[C*(OCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.509641 + 2 8 0 0.000000 0.000000 -1.082987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 + Leave Link 202 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.963081677229 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.963081677229 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.963081677229 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.963081677229 + 0.6000000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.046548564111 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 -2.046548564111 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -2.046548564111 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.046548564111 + 0.1185000000D+01 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 45.1882753343 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 7.76D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -533.790109824900 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Leave Link 401 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1013674. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.103061607427 + DIIS: error= 6.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.103061607427 IErMin= 1 ErrMin= 6.82D-02 + ErrMax= 6.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01 + IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.320 Goal= None Shift= 0.000 + GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.53D-02 MaxDP=2.26D-01 OVMax= 1.84D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.154066718645 Delta-E= -0.051005111218 Rises=F Damp=T + DIIS: error= 2.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.154066718645 IErMin= 2 ErrMin= 2.74D-02 + ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 1.54D-01 + IDIUse=3 WtCom= 7.26D-01 WtEn= 2.74D-01 + Coeff-Com: 0.587D-01 0.941D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.426D-01 0.957D+00 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.27D-03 MaxDP=4.68D-02 DE=-5.10D-02 OVMax= 9.11D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.225439565424 Delta-E= -0.071372846779 Rises=F Damp=F + DIIS: error= 5.39D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.225439565424 IErMin= 3 ErrMin= 5.39D-03 + ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-04 BMatP= 2.51D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 + Coeff-Com: -0.322D-01 0.598D-01 0.972D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.304D-01 0.566D-01 0.974D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=3.25D-03 MaxDP=5.88D-02 DE=-7.14D-02 OVMax= 6.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -534.237084472512 Delta-E= -0.011644907088 Rises=F Damp=F + DIIS: error= 9.97D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.237084472512 IErMin= 3 ErrMin= 5.39D-03 + ErrMax= 9.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 6.92D-04 + IDIUse=3 WtCom= 9.10D-02 WtEn= 9.09D-01 + Coeff-Com: 0.104D+00-0.206D+00 0.267D+00 0.835D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.945D-02-0.188D-01 0.243D-01 0.985D+00 + Gap= 0.315 Goal= None Shift= 0.000 + RMSDP=2.59D-03 MaxDP=2.79D-02 DE=-1.16D-02 OVMax= 3.19D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -534.244705623795 Delta-E= -0.007621151284 Rises=F Damp=F + DIIS: error= 2.51D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.244705623795 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.92D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.558D-02-0.831D-02 0.194D+00 0.191D+00 0.618D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.544D-02-0.811D-02 0.189D+00 0.186D+00 0.627D+00 + Gap= 0.306 Goal= None Shift= 0.000 + RMSDP=1.27D-03 MaxDP=2.06D-02 DE=-7.62D-03 OVMax= 5.37D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.246534605446 Delta-E= -0.001828981651 Rises=F Damp=F + DIIS: error= 6.58D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.246534605446 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.341D-02-0.134D-02 0.280D+00-0.372D+00 0.284D+00 0.805D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.332D-02-0.131D-02 0.273D+00-0.362D+00 0.277D+00 0.810D+00 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=9.25D-04 MaxDP=1.13D-02 DE=-1.83D-03 OVMax= 1.06D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -534.248610589334 Delta-E= -0.002075983887 Rises=F Damp=F + DIIS: error= 4.73D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.248610589334 IErMin= 5 ErrMin= 2.51D-03 + ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: -0.206D-01 0.430D-01 0.715D-02 0.154D-01 0.497D-01-0.328D+01 + Coeff-Com: 0.418D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.201D-01 0.419D-01 0.697D-02 0.150D-01 0.485D-01-0.320D+01 + Coeff: 0.410D+01 + Gap= 0.316 Goal= None Shift= 0.000 + RMSDP=2.79D-03 MaxDP=3.15D-02 DE=-2.08D-03 OVMax= 3.23D-02 + + Cycle 8 Pass 1 IDiag 1: + E= -534.251073311607 Delta-E= -0.002462722274 Rises=F Damp=F + DIIS: error= 1.03D-03 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.251073311607 IErMin= 8 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 2.13D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: -0.195D-01 0.387D-01-0.354D-01 0.152D+00 0.150D+00-0.678D+00 + Coeff-Com: 0.454D+00 0.938D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.193D-01 0.383D-01-0.350D-01 0.151D+00 0.148D+00-0.671D+00 + Coeff: 0.449D+00 0.939D+00 + Gap= 0.314 Goal= None Shift= 0.000 + RMSDP=4.14D-04 MaxDP=6.86D-03 DE=-2.46D-03 OVMax= 1.87D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -534.251115851366 Delta-E= -0.000042539759 Rises=F Damp=F + DIIS: error= 3.84D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.251115851366 IErMin= 9 ErrMin= 3.84D-04 + ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.84D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: -0.921D-02 0.186D-01-0.185D-01-0.226D-01 0.321D-01-0.841D-01 + Coeff-Com: 0.890D-01 0.127D+00 0.867D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.918D-02 0.186D-01-0.184D-01-0.225D-01 0.320D-01-0.837D-01 + Coeff: 0.887D-01 0.127D+00 0.868D+00 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=2.02D-04 MaxDP=3.27D-03 DE=-4.25D-05 OVMax= 1.28D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -534.251121042586 Delta-E= -0.000005191219 Rises=F Damp=F + DIIS: error= 3.89D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.251121042586 IErMin= 9 ErrMin= 3.84D-04 + ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 3.42D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: -0.284D-02 0.585D-02-0.199D-02-0.163D-01 0.629D-02-0.720D-01 + Coeff-Com: 0.121D+00-0.299D+00 0.209D-01 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.283D-02 0.583D-02-0.198D-02-0.162D-01 0.627D-02-0.717D-01 + Coeff: 0.120D+00-0.298D+00 0.208D-01 0.124D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=6.13D-05 MaxDP=8.17D-04 DE=-5.19D-06 OVMax= 4.31D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -534.251125258515 Delta-E= -0.000004215929 Rises=F Damp=F + DIIS: error= 1.15D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.251125258515 IErMin=11 ErrMin= 1.15D-04 + ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.61D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 + Coeff-Com: -0.805D-03 0.160D-02-0.341D-02 0.159D-02 0.655D-02-0.373D-01 + Coeff-Com: 0.373D-01 0.266D-01 0.806D-01-0.543D+00 0.143D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.804D-03 0.159D-02-0.340D-02 0.158D-02 0.654D-02-0.373D-01 + Coeff: 0.373D-01 0.266D-01 0.805D-01-0.542D+00 0.143D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.91D-05 MaxDP=2.67D-04 DE=-4.22D-06 OVMax= 1.38D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -534.251125724192 Delta-E= -0.000000465678 Rises=F Damp=F + DIIS: error= 4.63D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.251125724192 IErMin=12 ErrMin= 4.63D-05 + ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 2.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02 + Coeff-Com: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01 + Coeff: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02 + Coeff: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.60D-05 MaxDP=2.17D-04 DE=-4.66D-07 OVMax= 1.61D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -534.251125842075 Delta-E= -0.000000117883 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.251125842075 IErMin=13 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 4.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02 + Coeff-Com: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02 + Coeff: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00 + Coeff: 0.115D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=5.18D-07 MaxDP=6.50D-06 DE=-1.18D-07 OVMax= 7.08D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -534.251125842156 Delta-E= -0.000000000080 Rises=F Damp=F + DIIS: error= 9.53D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -534.251125842156 IErMin=14 ErrMin= 9.53D-07 + ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03 + Coeff-Com: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01 + Coeff-Com: 0.585D-02 0.106D+01 + Coeff: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03 + Coeff: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01 + Coeff: 0.585D-02 0.106D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=5.03D-06 DE=-8.03D-11 OVMax= 3.49D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -534.251125842200 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.46D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -534.251125842200 IErMin=15 ErrMin= 1.46D-07 + ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 1.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03 + Coeff-Com: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01 + Coeff-Com: -0.424D-01-0.159D+00 0.119D+01 + Coeff: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03 + Coeff: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01 + Coeff: -0.424D-01-0.159D+00 0.119D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=6.30D-08 MaxDP=7.43D-07 DE=-4.46D-11 OVMax= 6.85D-07 + + Cycle 16 Pass 1 IDiag 1: + E= -534.251125842201 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.251125842201 IErMin=16 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 7.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04 + Coeff-Com: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02 + Coeff-Com: -0.156D-01-0.111D+00 0.112D+01 + Coeff: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04 + Coeff: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02 + Coeff: -0.156D-01-0.111D+00 0.112D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=9.85D-09 MaxDP=1.55D-07 DE=-6.82D-13 OVMax= 5.28D-08 + + SCF Done: E(ROHF) = -534.251125842 A.U. after 16 cycles + NFock= 16 Conv=0.98D-08 -V/T= 1.9997 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.344313237066D+02 PE=-1.362187797608D+03 EE= 2.483170727246D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Largest valence mixing into a core orbital is 2.84D-04 + Largest core mixing into a valence orbital is 1.57D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 12 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 6 NVA= 19 NVB= 20 + Singles contribution to E2= -0.3613427082D-02 + Leave Link 801 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33357810 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116480 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 33357810 + LASXX= 10883 LTotXX= 10883 LenRXX= 92820 + LTotAB= 7184 MaxLAS= 92820 LenRXY= 7184 + NonZer= 99840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 820900 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1220271984D-01 E2= -0.4160608893D-01 + alpha-beta T2 = 0.6603624823D-01 E2= -0.2096434004D+00 + beta-beta T2 = 0.1196051304D-01 E2= -0.3369839729D-01 + ANorm= 0.1044899912D+01 + E2 = -0.2885613137D+00 EUMP2 = -0.53453968715588D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.53425112584D+03 E(PMP2)= -0.53453968716D+03 + Leave Link 804 at Mon Mar 25 23:54:14 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + MP4(R+Q)= 0.23222555D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.7510915D-02 conv= 1.00D-05. + RLE energy= -0.2834206738 + E3= -0.18007718D-01 EROMP3= -0.53455769487D+03 + E4(SDQ)= -0.56101922D-02 ROMP4(SDQ)= -0.53456330507D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28332509 E(Corr)= -534.53445094 + NORM(A)= 0.10429616D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.5449917D-01 conv= 1.00D-05. + RLE energy= -0.2870293512 + DE(Corr)= -0.30104105 E(CORR)= -534.55216689 Delta=-1.77D-02 + NORM(A)= 0.10441872D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.9534834D-01 conv= 1.00D-05. + RLE energy= -0.2978118990 + DE(Corr)= -0.30283188 E(CORR)= -534.55395772 Delta=-1.79D-03 + NORM(A)= 0.10494910D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.8672491D-01 conv= 1.00D-05. + RLE energy= -0.4276955355 + DE(Corr)= -0.30651163 E(CORR)= -534.55763747 Delta=-3.68D-03 + NORM(A)= 0.13209811D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.3144855D+00 conv= 1.00D-05. + RLE energy= -0.3408835237 + DE(Corr)= -0.35749057 E(CORR)= -534.60861641 Delta=-5.10D-02 + NORM(A)= 0.11130001D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.3358145D-01 conv= 1.00D-05. + RLE energy= -0.3141170479 + DE(Corr)= -0.32619629 E(CORR)= -534.57732214 Delta= 3.13D-02 + NORM(A)= 0.10708714D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.7637593D-02 conv= 1.00D-05. + RLE energy= -0.3151593136 + DE(Corr)= -0.31479136 E(CORR)= -534.56591720 Delta= 1.14D-02 + NORM(A)= 0.10739640D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.8033253D-03 conv= 1.00D-05. + RLE energy= -0.3153817018 + DE(Corr)= -0.31523645 E(CORR)= -534.56636229 Delta=-4.45D-04 + NORM(A)= 0.10750178D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.5637718D-03 conv= 1.00D-05. + RLE energy= -0.3153362637 + DE(Corr)= -0.31536607 E(CORR)= -534.56649192 Delta=-1.30D-04 + NORM(A)= 0.10748801D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.2232164D-03 conv= 1.00D-05. + RLE energy= -0.3153181069 + DE(Corr)= -0.31532993 E(CORR)= -534.56645577 Delta= 3.61D-05 + NORM(A)= 0.10748408D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.8842300D-04 conv= 1.00D-05. + RLE energy= -0.3153153476 + DE(Corr)= -0.31531957 E(CORR)= -534.56644542 Delta= 1.04D-05 + NORM(A)= 0.10748140D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.3797177D-04 conv= 1.00D-05. + RLE energy= -0.3153177149 + DE(Corr)= -0.31531638 E(CORR)= -534.56644223 Delta= 3.19D-06 + NORM(A)= 0.10748175D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.7651571D-05 conv= 1.00D-05. + RLE energy= -0.3153169546 + DE(Corr)= -0.31531690 E(CORR)= -534.56644274 Delta=-5.13D-07 + NORM(A)= 0.10748201D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.4115134D-05 conv= 1.00D-05. + RLE energy= -0.3153175064 + DE(Corr)= -0.31531735 E(CORR)= -534.56644319 Delta=-4.54D-07 + NORM(A)= 0.10748206D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.1009670D-05 conv= 1.00D-05. + RLE energy= -0.3153171577 + DE(Corr)= -0.31531725 E(CORR)= -534.56644309 Delta= 1.05D-07 + NORM(A)= 0.10748203D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.2885636D-06 conv= 1.00D-05. + RLE energy= -0.3153171902 + DE(Corr)= -0.31531723 E(CORR)= -534.56644307 Delta= 1.85D-08 + NORM(A)= 0.10748200D+01 + CI/CC converged in 16 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 11 13 0.187557D+00 + Largest amplitude= 1.88D-01 + Time for triples= 6.69 seconds. + T4(CCSD)= -0.92536857D-02 + T5(CCSD)= 0.15894321D-02 + CCSD(T)= -0.53457410732D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:54:40 2019, MaxMem= 33554432 cpu: 11.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG) + (?A) (?A) (?A) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582 + Alpha occ. eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135 + Alpha occ. eigenvalues -- -0.65262 -0.47991 -0.45529 + Alpha virt. eigenvalues -- 0.13616 0.69619 0.71681 0.72444 0.78175 + Alpha virt. eigenvalues -- 0.88559 0.90825 0.92895 0.92895 1.07944 + Alpha virt. eigenvalues -- 1.19011 1.23528 1.37252 1.84737 2.81910 + Alpha virt. eigenvalues -- 2.82062 2.90506 2.96230 3.38669 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582 + 1 1 Cl 1S 1.00143 -0.00001 -0.27927 -0.00205 0.00000 + 2 2S -0.00499 -0.00015 1.03639 0.00753 0.00000 + 3 3S 0.00077 -0.00031 0.03454 -0.00101 0.00000 + 4 4S -0.00044 0.00178 -0.00939 0.00024 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99974 + 7 5PZ -0.00006 0.00004 -0.00674 0.99888 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00040 + 10 6PZ 0.00001 -0.00035 -0.00129 0.00305 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00143 + 13 7PZ 0.00003 -0.00120 0.00061 0.00056 0.00000 + 14 8D 0 0.00000 0.00026 0.00047 -0.00060 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00038 + 17 8D+2 0.00000 -0.00001 -0.00002 0.00003 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.99730 -0.00002 0.00016 0.00000 + 20 2S -0.00001 0.01484 0.00012 -0.00036 0.00000 + 21 3S 0.00006 -0.00460 0.00052 0.00017 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00005 + 24 4PZ -0.00001 0.00148 0.00009 -0.00051 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022 + 27 5PZ 0.00000 -0.00166 -0.00047 0.00003 0.00000 + 28 6D 0 -0.00003 -0.00024 -0.00070 -0.00021 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007 + 31 6D+2 0.00000 0.00028 -0.00001 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135 + 1 1 Cl 1S 0.00000 0.04083 0.07216 0.00000 -0.01493 + 2 2S 0.00000 -0.14268 -0.25688 0.00000 0.06663 + 3 3S 0.00000 0.24684 0.44699 0.00000 -0.07563 + 4 4S 0.00000 0.18653 0.48879 0.00000 -0.25136 + 5 5PX 0.99986 0.00000 0.00000 -0.14555 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.06242 -0.03238 0.00000 0.18713 + 8 6PX 0.00000 0.00000 0.00000 0.35006 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.12939 0.06970 0.00000 -0.44806 + 11 7PX 0.00155 0.00000 0.00000 0.21535 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.01499 0.03244 0.00000 -0.18087 + 14 8D 0 0.00000 0.04562 -0.00942 0.00000 0.07363 + 15 8D+1 -0.00039 0.00000 0.00000 -0.04478 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00134 -0.00057 0.00000 -0.00119 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.18528 0.12283 0.00000 0.05102 + 20 2S 0.00000 0.40246 -0.27297 0.00000 -0.11710 + 21 3S 0.00000 0.42016 -0.36232 0.00000 -0.19106 + 22 4PX 0.00014 0.00000 0.00000 0.53853 0.00000 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.10675 0.11966 0.00000 0.45833 + 25 5PX -0.00019 0.00000 0.00000 0.36267 0.00000 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.05487 0.05117 0.00000 0.31882 + 28 6D 0 0.00000 0.01755 0.00933 0.00000 0.02823 + 29 6D+1 0.00009 0.00000 0.00000 0.02298 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00092 -0.00085 0.00000 -0.00009 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.65262 -0.47991 -0.45529 0.13616 0.69619 + 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01982 0.01793 + 2 2S 0.00000 0.00000 0.00000 0.09975 0.06433 + 3 3S 0.00000 0.00000 0.00000 -0.09287 0.31414 + 4 4S 0.00000 0.00000 0.00000 -0.53239 -0.54260 + 5 5PX 0.00000 -0.23337 0.00000 0.00000 0.00000 + 6 5PY -0.25863 0.00000 0.08822 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.16467 0.30130 + 8 6PX 0.00000 0.58339 0.00000 0.00000 0.00000 + 9 6PY 0.63304 0.00000 -0.22755 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.38974 -1.17581 + 11 7PX 0.00000 0.44169 0.00000 0.00000 0.00000 + 12 7PY 0.44892 0.00000 -0.20421 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.92177 1.40499 + 14 8D 0 0.00000 0.00000 0.00000 0.13297 0.02425 + 15 8D+1 0.00000 0.03183 0.00000 0.00000 0.00000 + 16 8D-1 -0.02800 0.00000 -0.04132 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00301 0.00253 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 -0.06648 -0.00402 + 20 2S 0.00000 0.00000 0.00000 0.11022 -0.07918 + 21 3S 0.00000 0.00000 0.00000 0.62628 0.62525 + 22 4PX 0.00000 -0.40145 0.00000 0.00000 0.00000 + 23 4PY 0.14919 0.00000 0.67827 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.39260 -0.28902 + 25 5PX 0.00000 -0.32759 0.00000 0.00000 0.00000 + 26 5PY 0.08863 0.00000 0.45424 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.59305 0.20332 + 28 6D 0 0.00000 0.00000 0.00000 0.00343 0.07070 + 29 6D+1 0.00000 -0.00188 0.00000 0.00000 0.00000 + 30 6D-1 0.01839 0.00000 0.01525 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 -0.00133 0.00073 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.71681 0.72444 0.78175 0.88559 0.90825 + 1 1 Cl 1S 0.00000 0.00000 -0.11274 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.23631 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.75950 0.00000 0.00000 + 4 4S 0.00000 0.00000 1.89145 0.00000 0.00000 + 5 5PX 0.00000 0.29031 0.00000 0.00000 -0.04765 + 6 5PY 0.29074 0.00000 0.00000 -0.05783 0.00000 + 7 5PZ 0.00000 0.00000 0.05447 0.00000 0.00000 + 8 6PX 0.00000 -1.17217 0.00000 0.00000 0.19219 + 9 6PY -1.17173 0.00000 0.00000 0.22146 0.00000 + 10 6PZ 0.00000 0.00000 -0.20228 0.00000 0.00000 + 11 7PX 0.00000 1.22537 0.00000 0.00000 -0.15056 + 12 7PY 1.22072 0.00000 0.00000 -0.14585 0.00000 + 13 7PZ 0.00000 0.00000 0.07162 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.25498 0.00000 0.00000 + 15 8D+1 0.00000 0.16232 0.00000 0.00000 0.87823 + 16 8D-1 0.17287 0.00000 0.00000 0.87404 0.00000 + 17 8D+2 0.00000 0.00000 -0.01059 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.01080 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.09291 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.11548 0.00000 0.00000 + 22 4PX 0.00000 -0.03496 0.00000 0.00000 0.43424 + 23 4PY -0.03380 0.00000 0.00000 0.42699 0.00000 + 24 4PZ 0.00000 0.00000 0.04395 0.00000 0.00000 + 25 5PX 0.00000 -0.11424 0.00000 0.00000 -0.23810 + 26 5PY -0.11139 0.00000 0.00000 -0.25426 0.00000 + 27 5PZ 0.00000 0.00000 -0.07384 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 -0.04566 0.00000 0.00000 + 29 6D+1 0.00000 -0.02330 0.00000 0.00000 -0.06694 + 30 6D-1 -0.02454 0.00000 0.00000 -0.06716 0.00000 + 31 6D+2 0.00000 0.00000 -0.00052 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.92895 0.92895 1.07944 1.19011 1.23528 + 1 1 Cl 1S 0.00000 -0.00128 0.01877 0.00000 0.00000 + 2 2S 0.00000 -0.00418 0.10024 0.00000 0.00000 + 3 3S 0.00000 -0.02216 0.37361 0.00000 0.00000 + 4 4S 0.00000 0.03276 -1.02728 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.02373 + 6 5PY 0.00000 0.00000 0.00000 -0.02156 0.00000 + 7 5PZ 0.00000 0.00084 -0.03483 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.11970 + 9 6PY 0.00000 0.00000 0.00000 0.11649 0.00000 + 10 6PZ 0.00000 -0.00256 0.19666 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39313 + 12 7PY 0.00000 0.00000 0.00000 -0.40678 0.00000 + 13 7PZ 0.00000 -0.01057 0.48142 0.00000 0.00000 + 14 8D 0 0.00000 0.00297 -0.74566 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.47209 + 16 8D-1 0.00000 0.00000 0.00000 0.47617 0.00000 + 17 8D+2 0.00000 0.99915 0.00719 0.00000 0.00000 + 18 8D-2 0.99924 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00078 -0.08241 0.00000 0.00000 + 20 2S 0.00000 -0.00219 0.50390 0.00000 0.00000 + 21 3S 0.00000 -0.00971 0.21154 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.84523 + 23 4PY 0.00000 0.00000 0.00000 -0.83046 0.00000 + 24 4PZ 0.00000 0.00424 -0.46998 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 1.15421 + 26 5PY 0.00000 0.00000 0.00000 1.16167 0.00000 + 27 5PZ 0.00000 -0.01276 1.24768 0.00000 0.00000 + 28 6D 0 0.00000 -0.00016 -0.04077 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07363 + 30 6D-1 0.00000 0.00000 0.00000 -0.07398 0.00000 + 31 6D+2 0.00000 0.02270 -0.00351 0.00000 0.00000 + 32 6D-2 0.02267 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.37252 1.84737 2.81910 2.82062 2.90506 + 1 1 Cl 1S 0.03026 0.02598 -0.00004 0.00000 0.00000 + 2 2S 0.11113 0.18973 0.00409 0.00000 0.00000 + 3 3S 0.55495 0.58755 0.00508 0.00000 0.00000 + 4 4S -0.51218 -1.65738 -0.03253 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.01404 + 7 5PZ 0.03560 -0.03123 -0.00386 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02244 + 10 6PZ -0.27913 0.18319 0.01560 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.11391 + 13 7PZ 0.41014 1.03429 0.01830 0.00000 0.00000 + 14 8D 0 -0.71076 -0.48374 -0.01957 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.25617 + 17 8D+2 0.00016 0.00147 -0.04486 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.04489 0.00000 + 19 2 O 1S -0.02930 0.00646 -0.00109 0.00000 0.00000 + 20 2S 0.09918 -1.70711 -0.02176 0.00000 0.00000 + 21 3S 0.29740 2.72446 0.04520 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 0.00000 0.00000 0.00000 -0.06828 + 24 4PZ 0.82755 -0.16725 -0.00388 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.14019 + 27 5PZ -0.59741 1.10690 0.03089 0.00000 0.00000 + 28 6D 0 0.02838 -0.19520 0.02726 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 1.00931 + 31 6D+2 -0.00083 -0.00394 0.99962 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.99999 0.00000 + 31 32 + V V + Eigenvalues -- 2.96230 3.38669 + 1 1 Cl 1S 0.00000 -0.00709 + 2 2S 0.00000 0.11037 + 3 3S 0.00000 0.06142 + 4 4S 0.00000 -0.83734 + 5 5PX 0.01369 0.00000 + 6 5PY 0.00000 0.00000 + 7 5PZ 0.00000 -0.11920 + 8 6PX -0.02159 0.00000 + 9 6PY 0.00000 0.00000 + 10 6PZ 0.00000 0.49030 + 11 7PX -0.11342 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.44262 + 14 8D 0 0.00000 -0.54396 + 15 8D+1 0.25526 0.00000 + 16 8D-1 0.00000 0.00000 + 17 8D+2 0.00000 0.00126 + 18 8D-2 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.02705 + 20 2S 0.00000 -0.62373 + 21 3S 0.00000 1.27406 + 22 4PX -0.06870 0.00000 + 23 4PY 0.00000 0.00000 + 24 4PZ 0.00000 -0.11194 + 25 5PX 0.14004 0.00000 + 26 5PY 0.00000 0.00000 + 27 5PZ 0.00000 0.82225 + 28 6D 0 0.00000 1.06839 + 29 6D+1 1.00940 0.00000 + 30 6D-1 0.00000 0.00000 + 31 6D+2 0.00000 -0.02640 + 32 6D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08795 + 2 2S -0.31981 1.16497 + 3 3S 0.03459 -0.11929 0.26765 + 4 4S 0.04883 -0.17865 0.28321 0.33698 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07538 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00281 0.01242 -0.01446 -0.05092 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18710 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00680 -0.03061 0.03306 0.12257 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13287 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00429 -0.01761 0.02450 0.05852 0.00000 + 14 8D 0 -0.00004 0.00130 0.00150 -0.01461 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00130 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00007 0.00023 -0.00050 -0.00023 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00053 -0.00189 0.00500 0.01443 0.00000 + 20 2S -0.00156 0.00501 -0.01382 -0.02890 0.00000 + 21 3S -0.00622 0.02093 -0.04377 -0.05071 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.01544 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00612 -0.01534 0.04517 -0.03681 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.02347 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00131 -0.00022 0.01229 -0.04489 0.00000 + 28 6D 0 0.00113 -0.00375 0.00634 0.00074 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00282 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 -0.00002 0.00007 -0.00014 -0.00022 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07415 + 7 5PZ 0.00000 1.03777 + 8 6PX 0.00000 0.00000 0.46288 + 9 6PY -0.18340 0.00000 0.00000 0.45252 + 10 6PZ 0.00000 -0.09113 0.00000 0.00000 0.22237 + 11 7PX 0.00000 0.00000 0.33306 0.00000 0.00000 + 12 7PY -0.13269 0.00000 0.00000 0.33065 0.00000 + 13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524 + 14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955 + 15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000 + 16 8D-1 0.00322 0.00000 0.00000 -0.00832 0.00000 + 17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932 + 20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864 + 21 3S 0.00000 0.00237 0.00000 0.00000 0.00599 + 22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000 + 23 4PY 0.02130 0.00000 0.00000 -0.05990 0.00000 + 24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084 + 25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000 + 26 5PY 0.01693 0.00000 0.00000 -0.04726 0.00000 + 27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638 + 28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427 + 29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000 + 30 6D-1 -0.00334 0.00000 0.00000 0.00817 0.00000 + 31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.24147 + 12 7PY 0.00000 0.24323 + 13 7PZ 0.00000 0.00000 0.03399 + 14 8D 0 0.00000 0.00000 -0.01431 0.00759 + 15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302 + 16 8D-1 0.00000 -0.00413 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000 + 20 2S 0.00000 0.00000 0.00627 0.01231 0.00000 + 21 3S 0.00000 0.00000 0.01651 0.00851 0.00000 + 22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689 + 23 4PY 0.00000 -0.07154 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000 + 25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667 + 26 5PY 0.00000 -0.05297 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000 + 28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000 + 29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109 + 30 6D-1 0.00000 0.00514 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00249 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00011 0.00000 1.04663 + 20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042 + 21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY -0.03221 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY -0.02125 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924 + 28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 -0.00115 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.34433 + 22 4PX 0.00000 0.45117 + 23 4PY 0.00000 0.00000 0.48231 + 24 4PZ -0.08608 0.00000 0.00000 0.23579 + 25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884 + 26 5PY 0.00000 0.00000 0.32132 0.00000 0.00000 + 27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000 + 28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000 + 29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895 + 30 6D-1 0.00000 0.00000 0.01309 0.00000 0.00000 + 31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.21419 + 27 5PZ 0.00000 0.10728 + 28 6D 0 0.00000 0.01044 0.00119 + 29 6D+1 0.00000 0.00000 0.00000 0.00053 + 30 6D-1 0.00856 0.00000 0.00000 0.00000 0.00057 + 31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08795 + 2 2S -0.31981 1.16497 + 3 3S 0.03459 -0.11929 0.26765 + 4 4S 0.04883 -0.17865 0.28321 0.33698 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07538 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00281 0.01242 -0.01446 -0.05092 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18710 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00680 -0.03061 0.03306 0.12257 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13287 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00429 -0.01761 0.02450 0.05852 0.00000 + 14 8D 0 -0.00004 0.00130 0.00150 -0.01461 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00130 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00007 0.00023 -0.00050 -0.00023 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00053 -0.00189 0.00500 0.01443 0.00000 + 20 2S -0.00156 0.00501 -0.01382 -0.02890 0.00000 + 21 3S -0.00622 0.02093 -0.04377 -0.05071 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.01544 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00612 -0.01534 0.04517 -0.03681 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.02347 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00131 -0.00022 0.01229 -0.04489 0.00000 + 28 6D 0 0.00113 -0.00375 0.00634 0.00074 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00282 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 -0.00002 0.00007 -0.00014 -0.00022 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.06636 + 7 5PZ 0.00000 1.03777 + 8 6PX 0.00000 0.00000 0.46288 + 9 6PY -0.16332 0.00000 0.00000 0.40075 + 10 6PZ 0.00000 -0.09113 0.00000 0.00000 0.22237 + 11 7PX 0.00000 0.00000 0.33306 0.00000 0.00000 + 12 7PY -0.11467 0.00000 0.00000 0.28419 0.00000 + 13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524 + 14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955 + 15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000 + 16 8D-1 0.00687 0.00000 0.00000 -0.01773 0.00000 + 17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932 + 20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864 + 21 3S 0.00000 0.00237 0.00000 0.00000 0.00599 + 22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000 + 23 4PY -0.03854 0.00000 0.00000 0.09444 0.00000 + 24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084 + 25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000 + 26 5PY -0.02314 0.00000 0.00000 0.05611 0.00000 + 27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638 + 28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427 + 29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000 + 30 6D-1 -0.00468 0.00000 0.00000 0.01164 0.00000 + 31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.24147 + 12 7PY 0.00000 0.20153 + 13 7PZ 0.00000 0.00000 0.03399 + 14 8D 0 0.00000 0.00000 -0.01431 0.00759 + 15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302 + 16 8D-1 0.00000 -0.01257 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000 + 20 2S 0.00000 0.00000 0.00627 0.01231 0.00000 + 21 3S 0.00000 0.00000 0.01651 0.00851 0.00000 + 22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689 + 23 4PY 0.00000 0.06697 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000 + 25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667 + 26 5PY 0.00000 0.03979 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000 + 28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000 + 29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109 + 30 6D-1 0.00000 0.00825 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00078 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00011 0.00000 1.04663 + 20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042 + 21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY -0.00418 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY -0.00248 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924 + 28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 -0.00051 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.34433 + 22 4PX 0.00000 0.45117 + 23 4PY 0.00000 0.00000 0.02226 + 24 4PZ -0.08608 0.00000 0.00000 0.23579 + 25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884 + 26 5PY 0.00000 0.00000 0.01322 0.00000 0.00000 + 27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000 + 28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000 + 29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895 + 30 6D-1 0.00000 0.00000 0.00274 0.00000 0.00000 + 31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.00786 + 27 5PZ 0.00000 0.10728 + 28 6D 0 0.00000 0.01044 0.00119 + 29 6D+1 0.00000 0.00000 0.00000 0.00053 + 30 6D-1 0.00163 0.00000 0.00000 0.00000 0.00034 + 31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17591 + 2 2S -0.17669 2.32993 + 3 3S -0.00363 -0.03948 0.53530 + 4 4S 0.00452 -0.10990 0.47783 0.67396 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.15075 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12730 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02380 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00004 0.00070 0.00000 + 20 2S 0.00000 0.00001 -0.00140 -0.00872 0.00000 + 21 3S -0.00005 0.00141 -0.01588 -0.03354 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 -0.00007 0.00668 -0.00814 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00077 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00004 -0.00005 0.00958 -0.04086 0.00000 + 28 6D 0 0.00000 -0.00003 0.00115 0.00009 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.14051 + 7 5PZ 0.00000 2.07555 + 8 6PX 0.00000 0.00000 0.92577 + 9 6PY -0.11795 0.00000 0.00000 0.85327 + 10 6PZ 0.00000 -0.06200 0.00000 0.00000 0.44474 + 11 7PX 0.00000 0.00000 0.41258 0.00000 0.00000 + 12 7PY -0.02215 0.00000 0.00000 0.38082 0.00000 + 13 7PZ 0.00000 -0.00632 0.00000 0.00000 0.10560 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 + 20 2S 0.00000 -0.00005 0.00000 0.00000 0.00399 + 21 3S 0.00000 -0.00012 0.00000 0.00000 -0.00290 + 22 4PX 0.00000 0.00000 -0.00228 0.00000 0.00000 + 23 4PY -0.00001 0.00000 0.00000 0.00086 0.00000 + 24 4PZ 0.00000 -0.00090 0.00000 0.00000 0.05890 + 25 5PX 0.00000 0.00000 -0.02009 0.00000 0.00000 + 26 5PY -0.00010 0.00000 0.00000 0.00139 0.00000 + 27 5PZ 0.00000 -0.00709 0.00000 0.00000 0.10733 + 28 6D 0 0.00000 -0.00012 0.00000 0.00000 0.00426 + 29 6D+1 0.00000 0.00000 0.00075 0.00000 0.00000 + 30 6D-1 -0.00001 0.00000 0.00000 0.00107 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.48294 + 12 7PY 0.00000 0.44476 + 13 7PZ 0.00000 0.00000 0.06799 + 14 8D 0 0.00000 0.00000 0.00000 0.01518 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00049 -0.00023 0.00000 + 20 2S 0.00000 0.00000 -0.00440 0.00403 0.00000 + 21 3S 0.00000 0.00000 -0.01865 0.00356 0.00000 + 22 4PX -0.01079 0.00000 0.00000 0.00000 0.00502 + 23 4PY 0.00000 -0.00040 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.02222 0.01496 0.00000 + 25 5PX -0.04848 0.00000 0.00000 0.00000 0.01176 + 26 5PY 0.00000 -0.00480 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.03506 0.00921 0.00000 + 28 6D 0 0.00000 0.00000 0.00025 0.00108 0.00000 + 29 6D+1 0.00061 0.00000 0.00000 0.00000 0.00030 + 30 6D-1 0.00000 0.00099 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00328 + 17 8D+2 0.00000 0.00001 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 2.09327 + 20 2S 0.00000 0.00000 0.00000 -0.04471 0.50084 + 21 3S 0.00000 0.00000 0.00000 -0.05025 0.45997 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00247 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00523 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00023 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.68866 + 22 4PX 0.00000 0.90234 + 23 4PY 0.00000 0.00000 0.50456 + 24 4PZ 0.00000 0.00000 0.00000 0.47157 + 25 5PX 0.00000 0.32765 0.00000 0.00000 0.47768 + 26 5PY 0.00000 0.00000 0.16770 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.15851 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.22205 + 27 5PZ 0.00000 0.21456 + 28 6D 0 0.00000 0.00000 0.00239 + 29 6D+1 0.00000 0.00000 0.00000 0.00106 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00091 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00512 1.00256 1.00256 0.00000 + 3 3S 0.97016 0.48508 0.48508 0.00000 + 4 4S 0.95593 0.47797 0.47797 0.00000 + 5 5PX 2.00043 1.00021 1.00021 0.00000 + 6 5PY 2.00029 1.00016 1.00013 0.00003 + 7 5PZ 1.99895 0.99948 0.99948 0.00000 + 8 6PX 1.18943 0.59471 0.59471 0.00000 + 9 6PY 1.11945 0.58648 0.53297 0.05351 + 10 6PZ 0.65972 0.32986 0.32986 0.00000 + 11 7PX 0.81307 0.40653 0.40653 0.00000 + 12 7PY 0.79922 0.41096 0.38826 0.02270 + 13 7PZ 0.20224 0.10112 0.10112 0.00000 + 14 8D 0 0.04781 0.02391 0.02391 0.00000 + 15 8D+1 0.02312 0.01156 0.01156 0.00000 + 16 8D-1 0.01121 0.00953 0.00169 0.00784 + 17 8D+2 0.00001 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 1.99911 0.99955 0.99955 0.00000 + 20 2S 0.90956 0.45478 0.45478 0.00000 + 21 3S 1.03220 0.51610 0.51610 0.00000 + 22 4PX 1.22195 0.61098 0.61098 0.00000 + 23 4PY 0.67519 0.63779 0.03740 0.60040 + 24 4PZ 0.72373 0.36186 0.36186 0.00000 + 25 5PX 0.74929 0.37465 0.37465 0.00000 + 26 5PY 0.39146 0.35355 0.03792 0.31563 + 27 5PZ 0.48629 0.24315 0.24315 0.00000 + 28 6D 0 0.00907 0.00453 0.00453 0.00000 + 29 6D+1 0.00271 0.00136 0.00136 0.00000 + 30 6D-1 0.00318 0.00154 0.00164 -0.00010 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.710100 0.086146 + 2 O 0.086146 8.117607 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.143648 -0.059574 + 2 O -0.059574 0.975500 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.203753 0.084074 + 2 O -0.203753 0.915926 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.203753 0.084074 + 2 O -0.203753 0.915926 + Electronic spatial extent (au): = 88.0028 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.9067 Tot= 0.9067 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.1000 YY= -16.9837 ZZ= -17.0067 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7365 YY= 0.3798 ZZ= 0.3568 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2811 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7207 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5361 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.3269 YYYY= -16.1029 ZZZZ= -66.3844 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.5716 XXZZ= -15.3026 YYZZ= -13.7434 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.518827533427D+01 E-N=-1.362187797294D+03 KE= 5.344313237066D+02 + Symmetry A1 KE= 4.349216187691D+02 + Symmetry A2 KE= 8.584306791405D-37 + Symmetry B1 KE= 5.103778496374D+01 + Symmetry B2 KE= 4.847191997372D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.906043 137.133498 + 2 O -20.698704 29.214742 + 3 O -10.630936 21.792617 + 4 O -8.099117 20.619104 + 5 O -8.095816 20.650249 + 6 O -8.092931 20.655004 + 7 O -1.469581 2.833835 + 8 O -1.063521 3.299778 + 9 O -0.727155 2.244931 + 10 O -0.661346 2.567236 + 11 O -0.652625 2.227131 + 12 O -0.479910 2.618958 + 13 O -0.455293 2.717158 + 14 V 0.136161 2.446514 + 15 V 0.696193 3.590506 + 16 V 0.716813 3.050260 + 17 V 0.724439 3.039664 + 18 V 0.781748 3.488142 + 19 V 0.885589 2.528913 + 20 V 0.908254 2.535133 + 21 V 0.928947 2.098852 + 22 V 0.928954 2.098988 + 23 V 1.079442 2.838844 + 24 V 1.190107 3.160547 + 25 V 1.235280 3.240646 + 26 V 1.372516 3.952213 + 27 V 1.847366 3.864677 + 28 V 2.819099 4.152602 + 29 V 2.820616 4.151819 + 30 V 2.905062 4.312056 + 31 V 2.962302 4.311978 + 32 V 3.386694 5.237974 + Total kinetic energy from orbitals= 5.371484821144D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.309950 0.541884 -0.231935 + 2 Atom -1.820725 3.641303 -1.820578 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3099 -16.222 -5.788 -5.411 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -0.2319 -12.139 -4.331 -4.049 0.0000 0.0000 1.0000 + Bcc 0.5419 28.361 10.120 9.460 0.0000 1.0000 0.0000 + + Baa -1.8207 131.746 47.010 43.946 1.0000 0.0000 0.0000 + 2 O(17) Bbb -1.8206 131.736 47.007 43.942 0.0000 0.0000 1.0000 + Bcc 3.6413 -263.482 -94.017 -87.888 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1O1(2)\LOOS\25-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\ + \Version=ES64L-G09RevD.01\HF=-534.2511258\MP2=-534.5396872\MP3=-534.55 + 76949\PUHF=-534.2511258\PMP2-0=-534.5396872\MP4SDQ=-534.5633051\CCSD=- + 534.5664431\CCSD(T)=-534.5741073\RMSD=9.848e-09\PG=C*V [C*(O1Cl1)]\\@ + + + Everything starts as somebody's daydream. + -- Larry Niven + Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:54:41 2019. diff --git a/Ref/Molecules/g09/VDZ/ClO.xyz b/Ref/Molecules/g09/VDZ/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/Ref/Molecules/g09/VDZ/F2.inp b/Ref/Molecules/g09/VDZ/F2.inp new file mode 100644 index 0000000..81324b0 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/F2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/Ref/Molecules/g09/VDZ/F2.out b/Ref/Molecules/g09/VDZ/F2.out new file mode 100644 index 0000000..b390e26 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/F2.out @@ -0,0 +1,1240 @@ + Entering Gaussian System, Link 0=g09 + Input=F2.inp + Output=F2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39896.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39897. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:54:41 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + F 1 FF + Variables: + FF 1.38793 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 19 + AtmWgt= 18.9984033 18.9984033 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.6288670 + AtZNuc= 9.0000000 9.0000000 + Leave Link 101 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.387925 + --------------------------------------------------------------------- + Stoichiometry F2 + Framework group D*H[C*(F.F)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.693963 + 2 9 0 0.000000 0.000000 -0.693963 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 + Leave Link 202 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 30.8830445249 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 8.41D-02 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -198.638100863033 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) + (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941641. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -198.671844302704 + DIIS: error= 7.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -198.671844302704 IErMin= 1 ErrMin= 7.05D-02 + ErrMax= 7.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 5.74D-02 + IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.766 Goal= None Shift= 0.000 + GapD= 0.766 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.67D-03 MaxDP=1.75D-02 OVMax= 1.78D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -198.687053982500 Delta-E= -0.015209679796 Rises=F Damp=F + DIIS: error= 7.36D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -198.687053982500 IErMin= 2 ErrMin= 7.36D-03 + ErrMax= 7.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-04 BMatP= 5.74D-02 + IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-02 + Coeff-Com: -0.105D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.968D-02 0.101D+01 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=5.75D-04 MaxDP=5.57D-03 DE=-1.52D-02 OVMax= 5.69D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -198.687561693352 Delta-E= -0.000507710851 Rises=F Damp=F + DIIS: error= 1.29D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -198.687561693352 IErMin= 3 ErrMin= 1.29D-03 + ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 7.61D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 + Coeff-Com: -0.174D-01 0.770D-01 0.940D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.172D-01 0.760D-01 0.941D+00 + Gap= 0.773 Goal= None Shift= 0.000 + RMSDP=1.65D-04 MaxDP=1.27D-03 DE=-5.08D-04 OVMax= 1.10D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -198.687593330201 Delta-E= -0.000031636849 Rises=F Damp=F + DIIS: error= 4.99D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -198.687593330201 IErMin= 4 ErrMin= 4.99D-04 + ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 4.92D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 + Coeff-Com: 0.323D-04-0.348D-01 0.698D-01 0.965D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.321D-04-0.346D-01 0.694D-01 0.965D+00 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=3.34D-04 DE=-3.16D-05 OVMax= 3.61D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -198.687594939566 Delta-E= -0.000001609366 Rises=F Damp=F + DIIS: error= 4.12D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -198.687594939566 IErMin= 5 ErrMin= 4.12D-05 + ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 2.29D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00 + Coeff: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=5.28D-06 MaxDP=4.26D-05 DE=-1.61D-06 OVMax= 3.50D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -198.687594973512 Delta-E= -0.000000033946 Rises=F Damp=F + DIIS: error= 5.13D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -198.687594973512 IErMin= 6 ErrMin= 5.13D-06 + ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 4.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01 + Coeff: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=8.22D-07 MaxDP=5.91D-06 DE=-3.39D-08 OVMax= 9.91D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -198.687594974289 Delta-E= -0.000000000777 Rises=F Damp=F + DIIS: error= 4.12D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -198.687594974289 IErMin= 7 ErrMin= 4.12D-07 + ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 7.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00 + Coeff: 0.131D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=7.73D-08 MaxDP=6.46D-07 DE=-7.77D-10 OVMax= 1.17D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -198.687594974297 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 5.02D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -198.687594974297 IErMin= 8 ErrMin= 5.02D-08 + ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-14 BMatP= 7.08D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01 + Coeff-Com: -0.267D+00 0.122D+01 + Coeff: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01 + Coeff: -0.267D+00 0.122D+01 + Gap= 0.774 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=4.17D-08 DE=-7.30D-12 OVMax= 1.21D-07 + + SCF Done: E(ROHF) = -198.687594974 A.U. after 8 cycles + NFock= 8 Conv=0.61D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.986024945361D+02 PE=-5.380889577361D+02 EE= 1.099158237008D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.57D-05 + Largest core mixing into a valence orbital is 3.12D-05 + Largest valence mixing into a core orbital is 5.57D-05 + Largest core mixing into a valence orbital is 3.12D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2703075662D-15 + Leave Link 801 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33372616 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 51324 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1506775 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33372616 + LASXX= 6117 LTotXX= 6117 LenRXX= 10204 + LTotAB= 4087 MaxLAS= 51324 LenRXY= 0 + NonZer= 16321 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1503320 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1059276295D-01 E2= -0.5053537485D-01 + alpha-beta T2 = 0.6907793047D-01 E2= -0.2902182323D+00 + beta-beta T2 = 0.1059276295D-01 E2= -0.5053537485D-01 + ANorm= 0.1044156816D+01 + E2 = -0.3912889820D+00 EUMP2 = -0.19907888395630D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19868759497D+03 E(PMP2)= -0.19907888396D+03 + Leave Link 804 at Mon Mar 25 23:54:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.84380142D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5536941D-02 conv= 1.00D-05. + RLE energy= -0.3851468765 + E3= -0.21979578D-02 EROMP3= -0.19908108191D+03 + E4(SDQ)= -0.66637276D-02 ROMP4(SDQ)= -0.19908774564D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38504893 E(Corr)= -199.07264390 + NORM(A)= 0.10419097D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8552718D-01 conv= 1.00D-05. + RLE energy= -0.3856299009 + DE(Corr)= -0.38701816 E(CORR)= -199.07461314 Delta=-1.97D-03 + NORM(A)= 0.10420768D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9845974D-01 conv= 1.00D-05. + RLE energy= -0.3912176547 + DE(Corr)= -0.38966458 E(CORR)= -199.07725955 Delta=-2.65D-03 + NORM(A)= 0.10444379D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1577000D-01 conv= 1.00D-05. + RLE energy= -0.4002639621 + DE(Corr)= -0.39246663 E(CORR)= -199.08006160 Delta=-2.80D-03 + NORM(A)= 0.10512356D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0004865D-02 conv= 1.00D-05. + RLE energy= -0.3995026376 + DE(Corr)= -0.40043285 E(CORR)= -199.08802783 Delta=-7.97D-03 + NORM(A)= 0.10506476D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4261496D-02 conv= 1.00D-05. + RLE energy= -0.3999791277 + DE(Corr)= -0.39951317 E(CORR)= -199.08710814 Delta= 9.20D-04 + NORM(A)= 0.10511488D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5743971D-03 conv= 1.00D-05. + RLE energy= -0.3999904534 + DE(Corr)= -0.39999301 E(CORR)= -199.08758798 Delta=-4.80D-04 + NORM(A)= 0.10511639D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9476298D-04 conv= 1.00D-05. + RLE energy= -0.3999922775 + DE(Corr)= -0.39999283 E(CORR)= -199.08758781 Delta= 1.77D-07 + NORM(A)= 0.10511627D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5187883D-04 conv= 1.00D-05. + RLE energy= -0.3999923921 + DE(Corr)= -0.39999234 E(CORR)= -199.08758732 Delta= 4.90D-07 + NORM(A)= 0.10511630D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.5623070D-05 conv= 1.00D-05. + RLE energy= -0.3999928627 + DE(Corr)= -0.39999243 E(CORR)= -199.08758741 Delta=-9.09D-08 + NORM(A)= 0.10511632D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1661630D-05 conv= 1.00D-05. + RLE energy= -0.3999928686 + DE(Corr)= -0.39999276 E(CORR)= -199.08758774 Delta=-3.32D-07 + NORM(A)= 0.10511633D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1125023D-06 conv= 1.00D-05. + RLE energy= -0.3999927792 + DE(Corr)= -0.39999278 E(CORR)= -199.08758775 Delta=-1.48D-08 + NORM(A)= 0.10511632D+01 + CI/CC converged in 12 iterations to DelEn=-1.48D-08 Conv= 1.00D-07 ErrA1= 2.11D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 10 10 -0.174750D+00 + Largest amplitude= 1.75D-01 + Time for triples= 5.97 seconds. + T4(CCSD)= -0.89344109D-02 + T5(CCSD)= 0.46915749D-03 + CCSD(T)= -0.19909605301D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) + Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) + (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193 + Alpha occ. eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797 + Alpha virt. eigenvalues -- 0.11569 1.31296 1.31296 1.34585 1.49659 + Alpha virt. eigenvalues -- 1.49659 1.57155 1.83021 2.32718 3.46857 + Alpha virt. eigenvalues -- 3.64358 3.64358 3.87016 3.87016 3.93157 + Alpha virt. eigenvalues -- 3.93157 4.19383 4.19383 5.06006 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O + Eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193 + 1 1 F 1S 0.70506 0.70512 -0.15806 -0.16950 0.00000 + 2 2S 0.00996 0.01032 0.34172 0.37582 0.00000 + 3 3S -0.00150 -0.00297 0.35072 0.43313 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47110 + 6 4PZ -0.00079 -0.00059 -0.07190 0.06226 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.30003 + 9 5PZ 0.00025 0.00125 -0.03332 0.02079 0.00000 + 10 6D 0 -0.00025 -0.00039 0.01258 -0.00392 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01199 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.70506 -0.70512 -0.15806 0.16950 0.00000 + 16 2S 0.00996 -0.01032 0.34172 -0.37582 0.00000 + 17 3S -0.00150 0.00297 0.35072 -0.43313 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.47110 + 20 4PZ 0.00079 -0.00059 0.07190 0.06226 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.30003 + 23 5PZ -0.00025 0.00125 0.03332 0.02079 0.00000 + 24 6D 0 -0.00025 0.00039 0.01258 0.00392 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01199 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797 0.11569 + 1 1 F 1S 0.00000 -0.03668 0.00000 0.00000 0.05242 + 2 2S 0.00000 0.09173 0.00000 0.00000 -0.11986 + 3 3S 0.00000 0.14745 0.00000 0.00000 -0.30464 + 4 4PX 0.47110 0.00000 0.51610 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.51610 0.00000 + 6 4PZ 0.00000 0.44624 0.00000 0.00000 0.50395 + 7 5PX 0.30003 0.00000 0.34805 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.34805 0.00000 + 9 5PZ 0.00000 0.29107 0.00000 0.00000 0.57862 + 10 6D 0 0.00000 -0.02665 0.00000 0.00000 0.01054 + 11 6D+1 -0.01199 0.00000 -0.00038 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 -0.00038 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 -0.03668 0.00000 0.00000 -0.05242 + 16 2S 0.00000 0.09173 0.00000 0.00000 0.11986 + 17 3S 0.00000 0.14745 0.00000 0.00000 0.30464 + 18 4PX 0.47110 0.00000 -0.51610 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.51610 0.00000 + 20 4PZ 0.00000 -0.44624 0.00000 0.00000 0.50395 + 21 5PX 0.30003 0.00000 -0.34805 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 -0.34805 0.00000 + 23 5PZ 0.00000 -0.29107 0.00000 0.00000 0.57862 + 24 6D 0 0.00000 -0.02665 0.00000 0.00000 -0.01054 + 25 6D+1 0.01199 0.00000 -0.00038 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00038 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 1.31296 1.31296 1.34585 1.49659 1.49659 + 1 1 F 1S 0.00000 0.00000 0.04231 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.22693 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.26667 0.00000 0.00000 + 4 4PX 0.00000 0.65770 0.00000 0.00000 -0.63617 + 5 4PY 0.65770 0.00000 0.00000 -0.63617 0.00000 + 6 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000 + 7 5PX 0.00000 -0.64274 0.00000 0.00000 0.91125 + 8 5PY -0.64274 0.00000 0.00000 0.91125 0.00000 + 9 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.00799 0.00000 0.00000 + 11 6D+1 0.00000 0.01241 0.00000 0.00000 0.03150 + 12 6D-1 0.01241 0.00000 0.00000 0.03150 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 -0.04231 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.22693 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.26667 0.00000 0.00000 + 18 4PX 0.00000 0.65770 0.00000 0.00000 0.63617 + 19 4PY 0.65770 0.00000 0.00000 0.63617 0.00000 + 20 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000 + 21 5PX 0.00000 -0.64274 0.00000 0.00000 -0.91125 + 22 5PY -0.64274 0.00000 0.00000 -0.91125 0.00000 + 23 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00799 0.00000 0.00000 + 25 6D+1 0.00000 -0.01241 0.00000 0.00000 0.03150 + 26 6D-1 -0.01241 0.00000 0.00000 0.03150 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (SGG)--V (SGG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 1.57155 1.83021 2.32718 3.46857 3.64358 + 1 1 F 1S 0.03621 -0.05651 0.01194 0.01082 0.00000 + 2 2S -0.63154 0.90590 -1.23536 -0.04051 0.00000 + 3 3S 0.71506 -0.69164 1.89602 -0.01868 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.02329 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.54735 -0.44751 0.14999 0.13193 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.06904 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.60304 0.38037 -0.94145 -0.05071 0.00000 + 10 6D 0 0.04441 0.07731 -0.10115 0.67037 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.69628 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.03621 -0.05651 -0.01194 0.01082 0.00000 + 16 2S -0.63154 0.90590 1.23536 -0.04051 0.00000 + 17 3S 0.71506 -0.69164 -1.89602 -0.01868 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 -0.02329 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.54735 0.44751 0.14999 -0.13193 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.06904 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.60304 -0.38037 -0.94145 0.05071 0.00000 + 24 6D 0 0.04441 0.07731 0.10115 0.67037 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.69628 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- + Eigenvalues -- 3.64358 3.87016 3.87016 3.93157 3.93157 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.02329 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.06904 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.69628 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.70586 0.00000 0.70837 0.00000 + 14 6D-2 0.00000 0.00000 0.70586 0.00000 0.70837 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.02329 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.06904 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.69628 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.70586 0.00000 -0.70837 0.00000 + 28 6D-2 0.00000 0.00000 0.70586 0.00000 -0.70837 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 4.19383 4.19383 5.06006 + 1 1 F 1S 0.00000 0.00000 -0.02331 + 2 2S 0.00000 0.00000 -0.47230 + 3 3S 0.00000 0.00000 0.99057 + 4 4PX 0.06279 0.00000 0.00000 + 5 4PY 0.00000 0.06279 0.00000 + 6 4PZ 0.00000 0.00000 0.05484 + 7 5PX -0.14596 0.00000 0.00000 + 8 5PY 0.00000 -0.14596 0.00000 + 9 5PZ 0.00000 0.00000 -0.70595 + 10 6D 0 0.00000 0.00000 0.79450 + 11 6D+1 0.72399 0.00000 0.00000 + 12 6D-1 0.00000 0.72399 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.02331 + 16 2S 0.00000 0.00000 0.47230 + 17 3S 0.00000 0.00000 -0.99057 + 18 4PX -0.06279 0.00000 0.00000 + 19 4PY 0.00000 -0.06279 0.00000 + 20 4PZ 0.00000 0.00000 0.05484 + 21 5PX 0.14596 0.00000 0.00000 + 22 5PY 0.00000 0.14596 0.00000 + 23 5PZ 0.00000 0.00000 -0.70595 + 24 6D 0 0.00000 0.00000 -0.79450 + 25 6D+1 0.72399 0.00000 0.00000 + 26 6D-1 0.00000 0.72399 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04936 + 2 2S -0.10678 0.26663 + 3 3S -0.13741 0.29611 0.33236 + 4 4PX 0.00000 0.00000 0.00000 0.48829 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48829 + 6 4PZ -0.01653 0.03975 0.06755 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32097 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32097 + 9 5PZ -0.00787 0.02314 0.04023 0.00000 0.00000 + 10 6D 0 -0.00079 0.00037 -0.00122 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00585 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00585 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00248 0.00607 0.01361 0.00000 0.00000 + 16 2S 0.00607 -0.01606 -0.02940 0.00000 0.00000 + 17 3S 0.01361 -0.02940 -0.04287 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.04441 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.04441 + 20 4PZ -0.00541 0.00704 -0.01361 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.03828 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.03828 + 23 5PZ 0.00259 -0.00749 -0.02223 0.00000 0.00000 + 24 6D 0 -0.00158 0.00333 0.00218 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00545 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00545 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.20818 + 7 5PX 0.00000 0.21116 + 8 5PY 0.00000 0.00000 0.21116 + 9 5PZ 0.13358 0.00000 0.00000 0.08626 + 10 6D 0 -0.01304 0.00000 0.00000 -0.00826 0.00088 + 11 6D+1 0.00000 -0.00373 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00373 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00541 0.00000 0.00000 -0.00259 -0.00158 + 16 2S -0.00704 0.00000 0.00000 0.00749 0.00333 + 17 3S 0.01361 0.00000 0.00000 0.02223 0.00218 + 18 4PX 0.00000 -0.03828 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.03828 0.00000 0.00000 + 20 4PZ -0.20043 0.00000 0.00000 -0.13099 0.01255 + 21 5PX 0.00000 -0.03112 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.03112 0.00000 0.00000 + 23 5PZ -0.13099 0.00000 0.00000 -0.08540 0.00809 + 24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085 + 25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00014 + 12 6D-1 0.00000 0.00014 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741 + 18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079 + 25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.26663 + 17 3S 0.29611 0.33236 + 18 4PX 0.00000 0.00000 0.48829 + 19 4PY 0.00000 0.00000 0.00000 0.48829 + 20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818 + 21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000 + 23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358 + 24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304 + 25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21116 + 22 5PY 0.00000 0.21116 + 23 5PZ 0.00000 0.00000 0.08626 + 24 6D 0 0.00000 0.00000 0.00826 0.00088 + 25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014 + 26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00014 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04936 + 2 2S -0.10678 0.26663 + 3 3S -0.13741 0.29611 0.33236 + 4 4PX 0.00000 0.00000 0.00000 0.48829 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48829 + 6 4PZ -0.01653 0.03975 0.06755 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32097 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32097 + 9 5PZ -0.00787 0.02314 0.04023 0.00000 0.00000 + 10 6D 0 -0.00079 0.00037 -0.00122 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00585 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00585 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00248 0.00607 0.01361 0.00000 0.00000 + 16 2S 0.00607 -0.01606 -0.02940 0.00000 0.00000 + 17 3S 0.01361 -0.02940 -0.04287 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.04441 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.04441 + 20 4PZ -0.00541 0.00704 -0.01361 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.03828 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.03828 + 23 5PZ 0.00259 -0.00749 -0.02223 0.00000 0.00000 + 24 6D 0 -0.00158 0.00333 0.00218 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00545 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00545 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.20818 + 7 5PX 0.00000 0.21116 + 8 5PY 0.00000 0.00000 0.21116 + 9 5PZ 0.13358 0.00000 0.00000 0.08626 + 10 6D 0 -0.01304 0.00000 0.00000 -0.00826 0.00088 + 11 6D+1 0.00000 -0.00373 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00373 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00541 0.00000 0.00000 -0.00259 -0.00158 + 16 2S -0.00704 0.00000 0.00000 0.00749 0.00333 + 17 3S 0.01361 0.00000 0.00000 0.02223 0.00218 + 18 4PX 0.00000 -0.03828 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.03828 0.00000 0.00000 + 20 4PZ -0.20043 0.00000 0.00000 -0.13099 0.01255 + 21 5PX 0.00000 -0.03112 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.03112 0.00000 0.00000 + 23 5PZ -0.13099 0.00000 0.00000 -0.08540 0.00809 + 24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085 + 25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00014 + 12 6D-1 0.00000 0.00014 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741 + 18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653 + 21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079 + 25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.26663 + 17 3S 0.29611 0.33236 + 18 4PX 0.00000 0.00000 0.48829 + 19 4PY 0.00000 0.00000 0.00000 0.48829 + 20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818 + 21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000 + 23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358 + 24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304 + 25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21116 + 22 5PY 0.00000 0.21116 + 23 5PZ 0.00000 0.00000 0.08626 + 24 6D 0 0.00000 0.00000 0.00826 0.00088 + 25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014 + 26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00014 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09871 + 2 2S -0.04941 0.53326 + 3 3S -0.05085 0.46756 0.66472 + 4 4PX 0.00000 0.00000 0.00000 0.97659 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.97659 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31478 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31478 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00038 0.00000 0.00000 + 16 2S 0.00000 -0.00041 -0.00602 0.00000 0.00000 + 17 3S 0.00038 -0.00602 -0.02244 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00048 + 20 4PZ -0.00001 0.00035 -0.00286 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00543 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00543 + 23 5PZ 0.00026 -0.00422 -0.02050 0.00000 0.00000 + 24 6D 0 0.00000 0.00024 0.00034 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00015 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.41636 + 7 5PX 0.00000 0.42232 + 8 5PY 0.00000 0.00000 0.42232 + 9 5PZ 0.13100 0.00000 0.00000 0.17253 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00177 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00001 0.00000 0.00000 0.00026 0.00000 + 16 2S 0.00035 0.00000 0.00000 -0.00422 0.00024 + 17 3S -0.00286 0.00000 0.00000 -0.02050 0.00034 + 18 4PX 0.00000 -0.00543 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00543 0.00000 0.00000 + 20 4PZ 0.01853 0.00000 0.00000 0.05307 0.00166 + 21 5PX 0.00000 -0.01886 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.01886 0.00000 0.00000 + 23 5PZ 0.05307 0.00000 0.00000 0.07183 0.00149 + 24 6D 0 0.00166 0.00000 0.00000 0.00149 0.00017 + 25 6D+1 0.00000 0.00057 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00057 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00029 + 12 6D-1 0.00000 0.00029 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09871 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04941 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05085 + 18 4PX 0.00015 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00015 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00057 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00057 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.53326 + 17 3S 0.46756 0.66472 + 18 4PX 0.00000 0.00000 0.97659 + 19 4PY 0.00000 0.00000 0.00000 0.97659 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41636 + 21 5PX 0.00000 0.00000 0.31478 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.31478 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13100 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.42232 + 22 5PY 0.00000 0.42232 + 23 5PZ 0.00000 0.00000 0.17253 + 24 6D 0 0.00000 0.00000 0.00000 0.00177 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00029 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00029 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99909 0.99954 0.99954 0.00000 + 2 2S 0.94136 0.47068 0.47068 0.00000 + 3 3S 1.03033 0.51516 0.51516 0.00000 + 4 4PX 1.28560 0.64280 0.64280 0.00000 + 5 4PY 1.28560 0.64280 0.64280 0.00000 + 6 4PZ 0.61811 0.30906 0.30906 0.00000 + 7 5PX 0.71338 0.35669 0.35669 0.00000 + 8 5PY 0.71338 0.35669 0.35669 0.00000 + 9 5PZ 0.40544 0.20272 0.20272 0.00000 + 10 6D 0 0.00567 0.00284 0.00284 0.00000 + 11 6D+1 0.00102 0.00051 0.00051 0.00000 + 12 6D-1 0.00102 0.00051 0.00051 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 1.99909 0.99954 0.99954 0.00000 + 16 2S 0.94136 0.47068 0.47068 0.00000 + 17 3S 1.03033 0.51516 0.51516 0.00000 + 18 4PX 1.28560 0.64280 0.64280 0.00000 + 19 4PY 1.28560 0.64280 0.64280 0.00000 + 20 4PZ 0.61811 0.30906 0.30906 0.00000 + 21 5PX 0.71338 0.35669 0.35669 0.00000 + 22 5PY 0.71338 0.35669 0.35669 0.00000 + 23 5PZ 0.40544 0.20272 0.20272 0.00000 + 24 6D 0 0.00567 0.00284 0.00284 0.00000 + 25 6D+1 0.00102 0.00051 0.00051 0.00000 + 26 6D-1 0.00102 0.00051 0.00051 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 8.941432 0.058568 + 2 F 0.058568 8.941432 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Electronic spatial extent (au): = 51.3896 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.3475 YY= -9.3475 ZZ= -8.7892 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1861 YY= -0.1861 ZZ= 0.3722 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.9290 YYYY= -4.9290 ZZZZ= -27.9153 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6430 XXZZ= -6.1274 YYZZ= -6.1274 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.088304452486D+01 E-N=-5.380889578920D+02 KE= 1.986024945361D+02 + Symmetry AG KE= 8.814814746713D+01 + Symmetry B1G KE= 2.370562085780D-35 + Symmetry B2G KE= 7.364857832530D+00 + Symmetry B3G KE= 7.364857832530D+00 + Symmetry AU KE= 4.536761601291D-35 + Symmetry B1U KE= 8.335794405753D+01 + Symmetry B2U KE= 6.183343673183D+00 + Symmetry B3U KE= 6.183343673183D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -26.430318 37.256054 + 2 (SGU)--O -26.430060 37.257764 + 3 (SGG)--O -1.780662 3.686053 + 4 (SGU)--O -1.493170 4.421208 + 5 (PIU)--O -0.811928 3.091672 + 6 (PIU)--O -0.811928 3.091672 + 7 (SGG)--O -0.753402 3.131967 + 8 (PIG)--O -0.657970 3.682429 + 9 (PIG)--O -0.657970 3.682429 + 10 (SGU)--V 0.115687 4.151279 + 11 (PIU)--V 1.312964 4.511268 + 12 (PIU)--V 1.312964 4.511268 + 13 (SGU)--V 1.345851 4.461820 + 14 (PIG)--V 1.496585 4.280540 + 15 (PIG)--V 1.496585 4.280540 + 16 (SGG)--V 1.571554 4.774177 + 17 (SGG)--V 1.830208 5.722312 + 18 (SGU)--V 2.327185 5.068747 + 19 (SGG)--V 3.468569 5.454530 + 20 (PIU)--V 3.643576 5.500007 + 21 (PIU)--V 3.643576 5.500007 + 22 (DLTG)--V 3.870157 5.707276 + 23 (DLTG)--V 3.870157 5.707276 + 24 (DLTU)--V 3.931570 5.772957 + 25 (DLTU)--V 3.931570 5.772957 + 26 (PIG)--V 4.193826 6.097452 + 27 (PIG)--V 4.193826 6.097452 + 28 (SGU)--V 5.060059 7.084221 + Total kinetic energy from orbitals= 1.986024945361D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F2\LOOS\25-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio + n=ES64L-G09RevD.01\State=1-SGG\HF=-198.687595\MP2=-199.078884\MP3=-199 + .0810819\PUHF=-198.687595\PMP2-0=-199.078884\MP4SDQ=-199.0877456\CCSD= + -199.0875878\CCSD(T)=-199.096053\RMSD=6.121e-09\PG=D*H [C*(F1.F1)]\\@ + + + SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: + + TO DO IS TO BE -- SOCRATES + TO BE IS TO DO -- SARTRE + OO BE DO BE DO -- SINATRA + Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:55:09 2019. diff --git a/Ref/Molecules/g09/VDZ/F2.xyz b/Ref/Molecules/g09/VDZ/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/Ref/Molecules/g09/H2CO.inp b/Ref/Molecules/g09/VDZ/H2CO.inp similarity index 73% rename from Ref/Molecules/g09/H2CO.inp rename to Ref/Molecules/g09/VDZ/H2CO.inp index b7e81c7..57ee553 100644 --- a/Ref/Molecules/g09/H2CO.inp +++ b/Ref/Molecules/g09/VDZ/H2CO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/H2CO.out b/Ref/Molecules/g09/VDZ/H2CO.out new file mode 100644 index 0000000..248bec6 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H2CO.out @@ -0,0 +1,1713 @@ + Entering Gaussian System, Link 0=g09 + Input=H2CO.inp + Output=H2CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39898.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39899. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:55:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + H 2 RH 1 THETA + H 2 RH 1 THETA 3 180. 0 + Variables: + RCO 1.19996 + THETA 122.47953 + RH 1.11087 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 12 1 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.199960 + 3 1 0 0.937109 0.000000 1.796494 + 4 1 0 -0.937109 0.000000 1.796494 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 C 1.199960 0.000000 + 3 H 2.026219 1.110868 0.000000 + 4 H 2.026219 1.110868 1.874219 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.674547 + 2 6 0 0.000000 0.000000 -0.525413 + 3 1 0 0.000000 0.937109 -1.121947 + 4 1 0 0.000000 -0.937109 -1.121947 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 + Leave Link 202 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.274708188799 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.274708188799 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.274708188799 + 0.1185000000D+01 0.1000000000D+01 + Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -0.992886712345 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -0.992886712345 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -0.992886712345 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -0.992886712345 + 0.5500000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 3 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 3 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 31.3451521897 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 3.57D-02 NBF= 18 3 7 10 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 10 + Leave Link 302 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.944133957598 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) + (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) + (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1144307. + IVT= 23998 IEndB= 23998 NGot= 33554432 MDV= 33379329 + LenX= 33379329 LenY= 33377288 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.817162574997 + DIIS: error= 5.36D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.817162574997 IErMin= 1 ErrMin= 5.36D-02 + ErrMax= 5.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-02 BMatP= 8.98D-02 + IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.545 Goal= None Shift= 0.000 + GapD= 0.545 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.58D-03 MaxDP=9.47D-02 OVMax= 1.10D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -113.860617764056 Delta-E= -0.043455189058 Rises=F Damp=F + DIIS: error= 2.66D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.860617764056 IErMin= 2 ErrMin= 2.66D-02 + ErrMax= 2.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 8.98D-02 + IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01 + Coeff-Com: 0.289D+00 0.711D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.212D+00 0.788D+00 + Gap= 0.591 Goal= None Shift= 0.000 + RMSDP=3.36D-03 MaxDP=4.43D-02 DE=-4.35D-02 OVMax= 5.48D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.873944879961 Delta-E= -0.013327115905 Rises=F Damp=F + DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.873944879961 IErMin= 3 ErrMin= 1.07D-02 + ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 2.20D-02 + IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 + Coeff-Com: -0.177D-01 0.259D+00 0.759D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.158D-01 0.231D+00 0.785D+00 + Gap= 0.567 Goal= None Shift= 0.000 + RMSDP=9.21D-04 MaxDP=1.58D-02 DE=-1.33D-02 OVMax= 2.28D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.876349523649 Delta-E= -0.002404643688 Rises=F Damp=F + DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.876349523649 IErMin= 4 ErrMin= 1.61D-03 + ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.34D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 + Coeff-Com: -0.117D-01 0.997D-02 0.185D+00 0.817D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.116D-01 0.981D-02 0.182D+00 0.820D+00 + Gap= 0.570 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=2.20D-03 DE=-2.40D-03 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -113.876444940119 Delta-E= -0.000095416470 Rises=F Damp=F + DIIS: error= 3.91D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.876444940119 IErMin= 5 ErrMin= 3.91D-04 + ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.09D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 + Coeff-Com: 0.310D-02-0.177D-01-0.790D-01-0.200D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.309D-02-0.176D-01-0.787D-01-0.199D+00 0.129D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=9.48D-05 MaxDP=1.10D-03 DE=-9.54D-05 OVMax= 1.73D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.876453636910 Delta-E= -0.000008696791 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.876453636910 IErMin= 6 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-07 BMatP= 3.00D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.707D-03 0.639D-02 0.288D-01 0.143D-01-0.532D+00 0.148D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.707D-03 0.639D-02 0.287D-01 0.143D-01-0.531D+00 0.148D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=3.72D-05 MaxDP=3.99D-04 DE=-8.70D-06 OVMax= 7.63D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -113.876454904414 Delta-E= -0.000001267504 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.876454904414 IErMin= 7 ErrMin= 2.79D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 4.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00 + Coeff-Com: 0.144D+01 + Coeff: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00 + Coeff: 0.144D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.16D-04 DE=-1.27D-06 OVMax= 2.54D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -113.876455005203 Delta-E= -0.000000100789 Rises=F Damp=F + DIIS: error= 6.97D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.876455005203 IErMin= 8 ErrMin= 6.97D-06 + ErrMax= 6.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00 + Coeff-Com: -0.577D+00 0.145D+01 + Coeff: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00 + Coeff: -0.577D+00 0.145D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=2.14D-05 DE=-1.01D-07 OVMax= 3.07D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -113.876455007702 Delta-E= -0.000000002499 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.876455007702 IErMin= 9 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01 + Coeff-Com: 0.145D+00-0.454D+00 0.134D+01 + Coeff: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01 + Coeff: 0.145D+00-0.454D+00 0.134D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=2.62D-06 DE=-2.50D-09 OVMax= 2.70D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -113.876455007729 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 5.52D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.876455007729 IErMin=10 ErrMin= 5.52D-08 + ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02 + Coeff-Com: -0.173D-01 0.599D-01-0.245D+00 0.120D+01 + Coeff: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02 + Coeff: -0.173D-01 0.599D-01-0.245D+00 0.120D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=2.55D-08 MaxDP=2.17D-07 DE=-2.67D-11 OVMax= 2.93D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -113.876455007729 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.33D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.876455007729 IErMin=11 ErrMin= 1.33D-08 + ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 1.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04 + Coeff-Com: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01 + Coeff: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04 + Coeff: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=3.59D-09 MaxDP=4.20D-08 DE=-1.99D-13 OVMax= 4.52D-08 + + SCF Done: E(ROHF) = -113.876455008 A.U. after 11 cycles + NFock= 11 Conv=0.36D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.137162491025D+02 PE=-3.311676593812D+02 EE= 7.222980308132D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:55:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.13D-05 + Largest valence mixing into a core orbital is 1.08D-04 + Largest core mixing into a valence orbital is 4.13D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 36 NOA= 6 NOB= 6 NVA= 30 NVB= 30 + Singles contribution to E2= -0.1583551150D-15 + Leave Link 801 at Mon Mar 25 23:55:11 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 33355126 + LASXX= 31546 LTotXX= 31546 LenRXX= 67538 + LTotAB= 35992 MaxLAS= 149688 LenRXY= 0 + NonZer= 99084 LenScr= 720896 LnRSAI= 149688 + LnScr1= 720896 LExtra= 0 Total= 1659018 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 33355126 + LASXX= 31546 LTotXX= 31546 LenRXX= 56455 + LTotAB= 24909 MaxLAS= 149688 LenRXY= 0 + NonZer= 88001 LenScr= 720896 LnRSAI= 149688 + LnScr1= 720896 LExtra= 0 Total= 1647935 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1182612489D-01 E2= -0.3931050591D-01 + alpha-beta T2 = 0.7400901345D-01 E2= -0.2377097483D+00 + beta-beta T2 = 0.1182612489D-01 E2= -0.3931050591D-01 + ANorm= 0.1047693306D+01 + E2 = -0.3163307601D+00 EUMP2 = -0.11419278576781D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11387645501D+03 E(PMP2)= -0.11419278577D+03 + Leave Link 804 at Mon Mar 25 23:55:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098889. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.13491062D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8831392D-02 conv= 1.00D-05. + RLE energy= -0.3113539428 + E3= -0.84346934D-02 EROMP3= -0.11420122046D+03 + E4(SDQ)= -0.79283162D-02 ROMP4(SDQ)= -0.11420914878D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31127439 E(Corr)= -114.18772940 + NORM(A)= 0.10457788D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.9778326D-01 conv= 1.00D-05. + RLE energy= -0.3128908468 + DE(Corr)= -0.31914263 E(CORR)= -114.19559764 Delta=-7.87D-03 + NORM(A)= 0.10462421D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.3189260D-01 conv= 1.00D-05. + RLE energy= -0.3200572575 + DE(Corr)= -0.32114704 E(CORR)= -114.19760205 Delta=-2.00D-03 + NORM(A)= 0.10495296D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.3094304D-01 conv= 1.00D-05. + RLE energy= -0.3344097808 + DE(Corr)= -0.32443461 E(CORR)= -114.20088962 Delta=-3.29D-03 + NORM(A)= 0.10608544D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.1956022D-02 conv= 1.00D-05. + RLE energy= -0.3307308860 + DE(Corr)= -0.33369393 E(CORR)= -114.21014893 Delta=-9.26D-03 + NORM(A)= 0.10577277D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.9363580D-02 conv= 1.00D-05. + RLE energy= -0.3322133603 + DE(Corr)= -0.33123135 E(CORR)= -114.20768636 Delta= 2.46D-03 + NORM(A)= 0.10592147D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.3208867D-03 conv= 1.00D-05. + RLE energy= -0.3322094334 + DE(Corr)= -0.33221796 E(CORR)= -114.20867297 Delta=-9.87D-04 + NORM(A)= 0.10592226D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.3074967D-04 conv= 1.00D-05. + RLE energy= -0.3322111730 + DE(Corr)= -0.33221278 E(CORR)= -114.20866778 Delta= 5.18D-06 + NORM(A)= 0.10592224D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.6768473D-04 conv= 1.00D-05. + RLE energy= -0.3322105514 + DE(Corr)= -0.33220946 E(CORR)= -114.20866446 Delta= 3.32D-06 + NORM(A)= 0.10592231D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.7193773D-05 conv= 1.00D-05. + RLE energy= -0.3322105385 + DE(Corr)= -0.33221045 E(CORR)= -114.20866546 Delta=-9.94D-07 + NORM(A)= 0.10592231D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.4797582D-05 conv= 1.00D-05. + RLE energy= -0.3322104984 + DE(Corr)= -0.33221036 E(CORR)= -114.20866537 Delta= 9.08D-08 + NORM(A)= 0.10592233D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 7.1529619D-06 conv= 1.00D-05. + RLE energy= -0.3322105873 + DE(Corr)= -0.33221057 E(CORR)= -114.20866558 Delta=-2.16D-07 + NORM(A)= 0.10592233D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.3642502D-06 conv= 1.00D-05. + RLE energy= -0.3322105867 + DE(Corr)= -0.33221058 E(CORR)= -114.20866558 Delta=-1.85D-09 + NORM(A)= 0.10592234D+01 + CI/CC converged in 13 iterations to DelEn=-1.85D-09 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 9 9 -0.124370D+00 + Largest amplitude= 1.24D-01 + Time for triples= 16.53 seconds. + T4(CCSD)= -0.10826416D-01 + T5(CCSD)= 0.96763245D-03 + CCSD(T)= -0.11421852437D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:07 2019, MaxMem= 33554432 cpu: 21.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) + (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) + (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658 + Alpha occ. eigenvalues -- -0.64859 -0.53222 -0.43423 + Alpha virt. eigenvalues -- 0.13711 0.18839 0.25850 0.36051 0.66851 + Alpha virt. eigenvalues -- 0.67006 0.73414 0.81280 0.90277 0.97128 + Alpha virt. eigenvalues -- 1.10729 1.15664 1.29128 1.32505 1.41170 + Alpha virt. eigenvalues -- 1.67098 1.69401 1.83965 1.94887 1.95021 + Alpha virt. eigenvalues -- 1.97966 1.99469 2.56888 2.66538 2.73994 + Alpha virt. eigenvalues -- 3.04407 3.16646 3.42957 3.72487 3.84250 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658 + 1 1 O 1S 0.99718 -0.00041 -0.19586 0.08593 0.00000 + 2 2S 0.01576 0.00049 0.40866 -0.19161 0.00000 + 3 3S -0.00521 -0.00150 0.38075 -0.24229 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.34799 + 6 4PZ -0.00181 -0.00041 -0.13753 -0.15281 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.20733 + 9 5PZ 0.00154 0.00113 -0.03450 -0.09511 0.00000 + 10 6D 0 0.00020 0.00017 0.01701 0.00850 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02050 + 13 6D+2 -0.00020 0.00012 -0.00027 0.00113 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00010 0.99731 -0.10797 -0.15552 0.00000 + 16 2S 0.00019 0.01724 0.21176 0.34201 0.00000 + 17 3S 0.00219 -0.00455 0.07961 0.23647 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.39623 + 20 4PZ -0.00015 0.00051 0.18833 -0.16875 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.13251 + 23 5PZ 0.00132 0.00130 0.01463 -0.08271 0.00000 + 24 6D 0 -0.00071 0.00081 0.04073 -0.00713 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01140 + 27 6D+2 -0.00025 -0.00060 0.00911 -0.00658 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00030 -0.00029 0.03934 0.23512 0.24204 + 30 2S 0.00002 0.00130 -0.00132 0.03071 0.07002 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00005 0.00038 -0.00690 -0.02509 -0.01592 + 33 3PZ -0.00033 -0.00025 0.00964 0.01179 0.01082 + 34 4 H 1S -0.00030 -0.00029 0.03934 0.23512 -0.24204 + 35 2S 0.00002 0.00130 -0.00132 0.03071 -0.07002 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00005 -0.00038 0.00690 0.02509 -0.01592 + 38 3PZ -0.00033 -0.00025 0.00964 0.01179 -0.01082 + 6 7 8 9 10 + (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V + Eigenvalues -- -0.64859 -0.53222 -0.43423 0.13711 0.18839 + 1 1 O 1S -0.06680 0.00000 0.00000 0.00000 -0.00042 + 2 2S 0.14840 0.00000 0.00000 0.00000 -0.00170 + 3 3S 0.28662 0.00000 0.00000 0.00000 0.01427 + 4 4PX 0.00000 0.48627 0.00000 -0.37530 0.00000 + 5 4PY 0.00000 0.00000 0.53759 0.00000 0.00000 + 6 4PZ 0.49994 0.00000 0.00000 0.00000 0.06010 + 7 5PX 0.00000 0.33974 0.00000 -0.52215 0.00000 + 8 5PY 0.00000 0.00000 0.41683 0.00000 0.00000 + 9 5PZ 0.29543 0.00000 0.00000 0.00000 0.11566 + 10 6D 0 -0.02634 0.00000 0.00000 0.00000 -0.00015 + 11 6D+1 0.00000 -0.03040 0.00000 -0.00435 0.00000 + 12 6D-1 0.00000 0.00000 -0.01006 0.00000 0.00000 + 13 6D+2 -0.00102 0.00000 0.00000 0.00000 0.00313 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.01565 0.00000 0.00000 0.00000 -0.10731 + 16 2S -0.06279 0.00000 0.00000 0.00000 0.10678 + 17 3S 0.06556 0.00000 0.00000 0.00000 1.93801 + 18 4PX 0.00000 0.33846 0.00000 0.40107 0.00000 + 19 4PY 0.00000 0.00000 -0.19878 0.00000 0.00000 + 20 4PZ -0.38250 0.00000 0.00000 0.00000 -0.18722 + 21 5PX 0.00000 0.21080 0.00000 0.71037 0.00000 + 22 5PY 0.00000 0.00000 -0.04490 0.00000 0.00000 + 23 5PZ -0.04501 0.00000 0.00000 0.00000 -0.57457 + 24 6D 0 -0.02753 0.00000 0.00000 0.00000 0.00543 + 25 6D+1 0.00000 0.05529 0.00000 -0.03965 0.00000 + 26 6D-1 0.00000 0.00000 0.07309 0.00000 0.00000 + 27 6D+2 -0.01070 0.00000 0.00000 0.00000 -0.01969 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.12450 0.00000 -0.25484 0.00000 -0.04240 + 30 2S 0.05548 0.00000 -0.17882 0.00000 -1.36416 + 31 3PX 0.00000 0.00909 0.00000 0.02372 0.00000 + 32 3PY -0.01234 0.00000 0.00535 0.00000 0.01495 + 33 3PZ -0.00388 0.00000 -0.00845 0.00000 -0.01081 + 34 4 H 1S 0.12450 0.00000 0.25484 0.00000 -0.04240 + 35 2S 0.05548 0.00000 0.17882 0.00000 -1.36416 + 36 3PX 0.00000 0.00909 0.00000 0.02372 0.00000 + 37 3PY 0.01234 0.00000 0.00535 0.00000 -0.01495 + 38 3PZ -0.00388 0.00000 0.00845 0.00000 -0.01081 + 11 12 13 14 15 + (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V + Eigenvalues -- 0.25850 0.36051 0.66851 0.67006 0.73414 + 1 1 O 1S 0.00000 0.09906 0.00000 -0.01983 0.00000 + 2 2S 0.00000 -0.05319 0.00000 0.09918 0.00000 + 3 3S 0.00000 -1.73229 0.00000 0.03888 0.00000 + 4 4PX 0.00000 0.00000 0.01559 0.00000 0.00000 + 5 4PY 0.10066 0.00000 0.00000 0.00000 -0.31236 + 6 4PZ 0.00000 0.12464 0.00000 -0.04770 0.00000 + 7 5PX 0.00000 0.00000 -0.07181 0.00000 0.00000 + 8 5PY 0.30748 0.00000 0.00000 0.00000 -0.36769 + 9 5PZ 0.00000 0.61088 0.00000 -0.10828 0.00000 + 10 6D 0 0.00000 -0.03051 0.00000 0.00339 0.00000 + 11 6D+1 0.00000 0.00000 0.04065 0.00000 0.00000 + 12 6D-1 0.00997 0.00000 0.00000 0.00000 -0.00572 + 13 6D+2 0.00000 0.00017 0.00000 -0.01036 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.04262 0.00000 0.07048 0.00000 + 16 2S 0.00000 0.00431 0.00000 0.12240 0.00000 + 17 3S 0.00000 1.24870 0.00000 -0.70307 0.00000 + 18 4PX 0.00000 0.00000 -1.03469 0.00000 0.00000 + 19 4PY -0.36064 0.00000 0.00000 0.00000 -0.27997 + 20 4PZ 0.00000 0.03960 0.00000 0.03210 0.00000 + 21 5PX 0.00000 0.00000 1.06484 0.00000 0.00000 + 22 5PY -1.40846 0.00000 0.00000 0.00000 2.03196 + 23 5PZ 0.00000 1.75114 0.00000 0.33254 0.00000 + 24 6D 0 0.00000 0.02671 0.00000 0.00196 0.00000 + 25 6D+1 0.00000 0.00000 -0.03186 0.00000 0.00000 + 26 6D-1 0.02722 0.00000 0.00000 0.00000 0.08924 + 27 6D+2 0.00000 -0.00056 0.00000 -0.26833 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.05384 0.00751 0.00000 0.81182 -0.70450 + 30 2S 1.86343 0.14989 0.00000 -0.27884 -0.58511 + 31 3PX 0.00000 0.00000 -0.04438 0.00000 0.00000 + 32 3PY -0.01377 0.01280 0.00000 0.12114 0.04072 + 33 3PZ 0.01279 0.01620 0.00000 -0.01134 0.05641 + 34 4 H 1S 0.05384 0.00751 0.00000 0.81182 0.70450 + 35 2S -1.86343 0.14989 0.00000 -0.27884 0.58511 + 36 3PX 0.00000 0.00000 -0.04438 0.00000 0.00000 + 37 3PY -0.01377 -0.01280 0.00000 -0.12114 0.04072 + 38 3PZ -0.01279 0.01620 0.00000 -0.01134 -0.05641 + 16 17 18 19 20 + (B2)--V (A1)--V (A1)--V (A1)--V (A2)--V + Eigenvalues -- 0.81280 0.90277 0.97128 1.10729 1.15664 + 1 1 O 1S 0.00000 0.05069 -0.00166 0.06065 0.00000 + 2 2S 0.00000 -0.17345 0.06390 -0.18722 0.00000 + 3 3S 0.00000 0.11009 -0.76349 -0.85938 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.04946 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.27366 -0.36246 -0.53614 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00903 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.46980 0.40706 1.52041 0.00000 + 10 6D 0 0.00000 0.08249 -0.07585 0.02195 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.02940 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00450 0.00842 -0.00273 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.04086 + 15 2 C 1S 0.00000 -0.03965 0.02456 0.04208 0.00000 + 16 2S 0.00000 -0.18985 -1.58054 0.92707 0.00000 + 17 3S 0.00000 1.71984 3.47096 0.00985 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.83514 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.99464 0.01311 0.39825 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 1.61337 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.15630 -0.16222 0.54574 0.00000 + 24 6D 0 0.00000 -0.29119 0.27297 0.38387 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.35356 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 -0.06937 -0.05779 -0.01373 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65743 + 29 3 H 1S 0.34640 -0.03940 0.01636 0.02191 0.00000 + 30 2S -1.44744 -0.75551 -1.01090 0.21533 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.34122 + 32 3PY 0.17340 0.14995 0.11187 -0.05626 0.00000 + 33 3PZ -0.15814 -0.01321 -0.15783 -0.06585 0.00000 + 34 4 H 1S -0.34640 -0.03940 0.01636 0.02191 0.00000 + 35 2S 1.44744 -0.75551 -1.01090 0.21533 0.00000 + 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.34122 + 37 3PY 0.17340 -0.14995 -0.11187 0.05626 0.00000 + 38 3PZ 0.15814 -0.01321 -0.15783 -0.06585 0.00000 + 21 22 23 24 25 + (B1)--V (B2)--V (B1)--V (A1)--V (B2)--V + Eigenvalues -- 1.29128 1.32505 1.41170 1.67098 1.69401 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.00405 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.13248 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.29588 0.00000 + 4 4PX -0.95850 0.00000 -0.14376 0.00000 0.00000 + 5 4PY 0.00000 -0.81896 0.00000 0.00000 0.22544 + 6 4PZ 0.00000 0.00000 0.00000 -0.12800 0.00000 + 7 5PX 1.24819 0.00000 -0.48670 0.00000 0.00000 + 8 5PY 0.00000 1.46667 0.00000 0.00000 -0.56918 + 9 5PZ 0.00000 0.00000 0.00000 0.14778 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.02005 0.00000 + 11 6D+1 0.03016 0.00000 -0.08519 0.00000 0.00000 + 12 6D-1 0.00000 0.04805 0.00000 0.00000 -0.02774 + 13 6D+2 0.00000 0.00000 0.00000 -0.10470 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 -0.03806 0.00000 + 16 2S 0.00000 0.00000 0.00000 -0.51300 0.00000 + 17 3S 0.00000 0.00000 0.00000 1.26313 0.00000 + 18 4PX 0.06432 0.00000 0.03728 0.00000 0.00000 + 19 4PY 0.00000 0.22411 0.00000 0.00000 -0.09387 + 20 4PZ 0.00000 0.00000 0.00000 -0.01024 0.00000 + 21 5PX -0.40957 0.00000 0.44717 0.00000 0.00000 + 22 5PY 0.00000 -1.21221 0.00000 0.00000 1.37113 + 23 5PZ 0.00000 0.00000 0.00000 -0.80387 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.06738 0.00000 + 25 6D+1 -0.17976 0.00000 0.85217 0.00000 0.00000 + 26 6D-1 0.00000 -0.44284 0.00000 0.00000 -0.14078 + 27 6D+2 0.00000 0.00000 0.00000 -0.89734 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.06694 0.00000 -0.68012 -0.44477 + 30 2S 0.00000 0.59689 0.00000 -0.23656 -0.44182 + 31 3PX -0.09529 0.00000 -0.31627 0.00000 0.00000 + 32 3PY 0.00000 -0.03047 0.00000 -0.00390 -0.50754 + 33 3PZ 0.00000 -0.04111 0.00000 0.28630 -0.48577 + 34 4 H 1S 0.00000 0.06694 0.00000 -0.68012 0.44477 + 35 2S 0.00000 -0.59689 0.00000 -0.23656 0.44182 + 36 3PX -0.09529 0.00000 -0.31627 0.00000 0.00000 + 37 3PY 0.00000 -0.03047 0.00000 0.00390 -0.50754 + 38 3PZ 0.00000 0.04111 0.00000 0.28630 0.48577 + 26 27 28 29 30 + (A1)--V (B1)--V (B2)--V (A1)--V (A2)--V + Eigenvalues -- 1.83965 1.94887 1.95021 1.97966 1.99469 + 1 1 O 1S -0.03312 0.00000 0.00000 -0.01311 0.00000 + 2 2S 0.77120 0.00000 0.00000 -1.35080 0.00000 + 3 3S -0.54061 0.00000 0.00000 3.62055 0.00000 + 4 4PX 0.00000 -0.25588 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.37415 0.00000 0.00000 + 6 4PZ -0.51565 0.00000 0.00000 -0.50667 0.00000 + 7 5PX 0.00000 0.11513 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.12327 0.00000 0.00000 + 9 5PZ 0.53549 0.00000 0.00000 -0.81683 0.00000 + 10 6D 0 0.02666 0.00000 0.00000 -0.10567 0.00000 + 11 6D+1 0.00000 -0.07602 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.18727 0.00000 0.00000 + 13 6D+2 0.05180 0.00000 0.00000 0.01531 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.16969 + 15 2 C 1S 0.05349 0.00000 0.00000 0.01895 0.00000 + 16 2S 0.03834 0.00000 0.00000 -0.07842 0.00000 + 17 3S 0.27574 0.00000 0.00000 -1.91552 0.00000 + 18 4PX 0.00000 -0.21257 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.19966 0.00000 0.00000 + 20 4PZ -0.22001 0.00000 0.00000 -0.60017 0.00000 + 21 5PX 0.00000 -0.33581 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.17759 0.00000 0.00000 + 23 5PZ -0.29980 0.00000 0.00000 -1.28764 0.00000 + 24 6D 0 -0.16742 0.00000 0.00000 -0.87201 0.00000 + 25 6D+1 0.00000 0.69230 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.79789 0.00000 0.00000 + 27 6D+2 0.45706 0.00000 0.00000 0.05462 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.92191 + 29 3 H 1S 0.03087 0.00000 0.42692 0.04625 0.00000 + 30 2S -0.09356 0.00000 -0.24374 -0.02078 0.00000 + 31 3PX 0.00000 0.75841 0.00000 0.00000 -0.74340 + 32 3PY 0.30993 0.00000 0.08974 0.05452 0.00000 + 33 3PZ 0.50789 0.00000 -0.48282 -0.04127 0.00000 + 34 4 H 1S 0.03087 0.00000 -0.42692 0.04625 0.00000 + 35 2S -0.09356 0.00000 0.24374 -0.02078 0.00000 + 36 3PX 0.00000 0.75841 0.00000 0.00000 0.74340 + 37 3PY -0.30993 0.00000 0.08974 -0.05452 0.00000 + 38 3PZ 0.50789 0.00000 0.48282 -0.04127 0.00000 + 31 32 33 34 35 + (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 2.56888 2.66538 2.73994 3.04407 3.16646 + 1 1 O 1S 0.00850 0.00000 -0.00810 0.00000 0.00996 + 2 2S -0.40488 0.00000 -1.09459 0.00000 0.52070 + 3 3S 0.08249 0.00000 1.15442 0.00000 -0.66307 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.21987 0.00000 0.00000 0.00000 + 6 4PZ 0.28055 0.00000 0.48038 0.00000 -0.20197 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.21802 0.00000 0.00000 0.00000 + 9 5PZ -0.01180 0.00000 -0.45518 0.00000 0.26913 + 10 6D 0 -0.01856 0.00000 -0.09893 0.00000 0.07637 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.20480 0.00000 0.00000 0.00000 + 13 6D+2 -0.17205 0.00000 0.47468 0.00000 0.86814 + 14 6D-2 0.00000 0.00000 0.00000 0.99341 0.00000 + 15 2 C 1S -0.07107 0.00000 -0.02248 0.00000 -0.01520 + 16 2S 0.77248 0.00000 -0.39918 0.00000 0.36541 + 17 3S 1.42451 0.00000 -0.85949 0.00000 1.12064 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 1.30776 0.00000 0.00000 0.00000 + 20 4PZ -0.58954 0.00000 0.35598 0.00000 -0.36794 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 1.11615 0.00000 0.00000 0.00000 + 23 5PZ -0.47045 0.00000 -0.30249 0.00000 -0.01285 + 24 6D 0 0.57762 0.00000 0.95396 0.00000 -0.42498 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -1.12549 0.00000 0.00000 0.00000 + 27 6D+2 -0.47536 0.00000 0.55013 0.00000 -0.79125 + 28 6D-2 0.00000 0.00000 0.00000 -0.34122 0.00000 + 29 3 H 1S -0.74317 -1.12322 0.45932 0.00000 -0.63437 + 30 2S -0.51546 -0.66073 0.08567 0.00000 -0.20021 + 31 3PX 0.00000 0.00000 0.00000 0.16920 0.00000 + 32 3PY 1.00429 0.92875 -0.06675 0.00000 0.27172 + 33 3PZ -0.23961 -0.58729 0.69002 0.00000 -0.50959 + 34 4 H 1S -0.74317 1.12322 0.45932 0.00000 -0.63437 + 35 2S -0.51546 0.66073 0.08567 0.00000 -0.20021 + 36 3PX 0.00000 0.00000 0.00000 -0.16920 0.00000 + 37 3PY -1.00429 0.92875 0.06675 0.00000 -0.27172 + 38 3PZ -0.23961 0.58729 0.69002 0.00000 -0.50959 + 36 37 38 + (B1)--V (B2)--V (A1)--V + Eigenvalues -- 3.42957 3.72487 3.84250 + 1 1 O 1S 0.00000 0.00000 -0.04391 + 2 2S 0.00000 0.00000 -0.54991 + 3 3S 0.00000 0.00000 1.99329 + 4 4PX 0.00364 0.00000 0.00000 + 5 4PY 0.00000 -0.08874 0.00000 + 6 4PZ 0.00000 0.00000 -0.17393 + 7 5PX -0.38348 0.00000 0.00000 + 8 5PY 0.00000 -0.42916 0.00000 + 9 5PZ 0.00000 0.00000 -1.08185 + 10 6D 0 0.00000 0.00000 1.19355 + 11 6D+1 1.10101 0.00000 0.00000 + 12 6D-1 0.00000 1.11532 0.00000 + 13 6D+2 0.00000 0.00000 -0.02022 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00728 + 16 2S 0.00000 0.00000 -0.94961 + 17 3S 0.00000 0.00000 -0.97156 + 18 4PX 0.20796 0.00000 0.00000 + 19 4PY 0.00000 -0.27528 0.00000 + 20 4PZ 0.00000 0.00000 -0.88752 + 21 5PX 0.14871 0.00000 0.00000 + 22 5PY 0.00000 0.01037 0.00000 + 23 5PZ 0.00000 0.00000 -0.39942 + 24 6D 0 0.00000 0.00000 -0.43404 + 25 6D+1 0.63267 0.00000 0.00000 + 26 6D-1 0.00000 1.24158 0.00000 + 27 6D+2 0.00000 0.00000 0.07596 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.60362 0.09923 + 30 2S 0.00000 -0.03362 0.05144 + 31 3PX 0.08769 0.00000 0.00000 + 32 3PY 0.00000 -0.44048 -0.08033 + 33 3PZ 0.00000 0.01519 0.02977 + 34 4 H 1S 0.00000 -0.60362 0.09923 + 35 2S 0.00000 0.03362 0.05144 + 36 3PX 0.08769 0.00000 0.00000 + 37 3PY 0.00000 -0.44048 0.08033 + 38 3PZ 0.00000 -0.01519 0.02977 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04457 + 2 2S -0.09070 0.22599 + 3 3S -0.11973 0.24447 0.28586 + 4 4PX 0.00000 0.00000 0.00000 0.23646 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41010 + 6 4PZ -0.02140 0.04724 0.12797 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16521 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.29624 + 9 5PZ -0.01962 0.04799 0.09457 0.00000 0.00000 + 10 6D 0 -0.00064 0.00142 -0.00313 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01478 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01254 + 13 6D+2 0.00002 -0.00048 -0.00067 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00643 -0.01151 -0.00044 0.00000 0.00000 + 16 2S -0.00771 0.01170 -0.02026 0.00000 0.00000 + 17 3S 0.00253 -0.00301 -0.00819 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16459 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.03102 + 20 4PZ -0.02598 0.05253 0.00296 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10251 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.02197 + 23 5PZ -0.00565 0.01517 0.01270 0.00000 0.00000 + 24 6D 0 -0.00746 0.01391 0.00935 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02689 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.04326 + 27 6D+2 -0.00189 0.00339 0.00200 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00388 -0.01050 -0.00630 0.00000 -0.05277 + 30 2S -0.00079 0.00181 0.00796 0.00000 -0.07177 + 31 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 + 32 3PY -0.00003 0.00015 -0.00009 0.00000 -0.00266 + 33 3PZ -0.00095 0.00110 -0.00030 0.00000 -0.00078 + 34 4 H 1S 0.00388 -0.01050 -0.00630 0.00000 0.05277 + 35 2S -0.00079 0.00181 0.00796 0.00000 0.07177 + 36 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 + 37 3PY 0.00003 -0.00015 0.00009 0.00000 -0.00266 + 38 3PZ -0.00095 0.00110 -0.00030 0.00000 0.00078 + 6 7 8 9 10 + 6 4PZ 0.29221 + 7 5PX 0.00000 0.11542 + 8 5PY 0.00000 0.00000 0.21674 + 9 5PZ 0.16697 0.00000 0.00000 0.09752 + 10 6D 0 -0.01681 0.00000 0.00000 -0.00918 0.00106 + 11 6D+1 0.00000 -0.01033 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00844 0.00000 0.00000 + 13 6D+2 -0.00065 0.00000 0.00000 -0.00040 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04602 0.00000 0.00000 0.02426 -0.00340 + 16 2S -0.11279 0.00000 0.00000 -0.05837 0.00817 + 17 3S -0.01431 0.00000 0.00000 -0.00587 0.00164 + 18 4PX 0.00000 0.11499 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00070 0.00000 0.00000 + 20 4PZ -0.19134 0.00000 0.00000 -0.10345 0.01185 + 21 5PX 0.00000 0.07162 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00876 0.00000 0.00000 + 23 5PZ -0.01188 0.00000 0.00000 -0.00593 0.00073 + 24 6D 0 -0.01827 0.00000 0.00000 -0.00886 0.00136 + 25 6D+1 0.00000 0.01878 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.03283 0.00000 0.00000 + 27 6D+2 -0.00560 0.00000 0.00000 -0.00285 0.00038 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.02090 0.00000 -0.05604 0.01306 -0.00061 + 30 2S 0.02322 0.00000 -0.06002 0.01352 -0.00122 + 31 3PX 0.00000 0.00309 0.00000 0.00000 0.00000 + 32 3PY -0.00139 0.00000 -0.00107 -0.00102 -0.00001 + 33 3PZ -0.00507 0.00000 -0.00128 -0.00260 0.00037 + 34 4 H 1S 0.02090 0.00000 0.05604 0.01306 -0.00061 + 35 2S 0.02322 0.00000 0.06002 0.01352 -0.00122 + 36 3PX 0.00000 0.00309 0.00000 0.00000 0.00000 + 37 3PY 0.00139 0.00000 -0.00107 0.00102 0.00001 + 38 3PZ -0.00507 0.00000 0.00128 -0.00260 0.00037 + 11 12 13 14 15 + 11 6D+1 0.00092 + 12 6D-1 0.00000 0.00052 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00004 0.00000 1.03071 + 16 2S 0.00000 0.00000 0.00040 0.00000 -0.05984 + 17 3S 0.00000 0.00000 0.00018 0.00000 -0.04888 + 18 4PX -0.01029 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00612 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00015 0.00000 0.00043 + 21 5PX -0.00641 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00005 0.00000 0.01187 + 24 6D 0 0.00000 0.00000 0.00001 0.00000 -0.00291 + 25 6D+1 -0.00168 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00097 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00072 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00240 0.00013 0.00000 -0.03915 + 30 2S 0.00000 0.00036 -0.00002 0.00000 -0.00247 + 31 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00027 -0.00001 0.00000 0.00483 + 33 3PZ 0.00000 -0.00014 0.00001 0.00000 -0.00319 + 34 4 H 1S 0.00000 0.00240 0.00013 0.00000 -0.03915 + 35 2S 0.00000 -0.00036 -0.00002 0.00000 -0.00247 + 36 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00027 0.00001 0.00000 -0.00483 + 38 3PZ 0.00000 0.00014 0.00001 0.00000 -0.00319 + 16 17 18 19 20 + 16 2S 0.16606 + 17 3S 0.09354 0.06658 + 18 4PX 0.00000 0.00000 0.11456 + 19 4PY 0.00000 0.00000 0.00000 0.19651 + 20 4PZ 0.00619 -0.04999 0.00000 0.00000 0.21025 + 21 5PX 0.00000 0.00000 0.07135 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.06143 0.00000 + 23 5PZ -0.02234 -0.02135 0.00000 0.00000 0.03393 + 24 6D 0 0.00793 -0.00025 0.00000 0.00000 0.01940 + 25 6D+1 0.00000 0.00000 0.01871 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01001 0.00000 + 27 6D+2 0.00034 -0.00153 0.00000 0.00000 0.00692 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.08092 0.06689 0.00000 0.14656 -0.07989 + 30 2S 0.00676 0.01079 0.00000 0.06329 -0.02665 + 31 3PX 0.00000 0.00000 0.00308 0.00000 0.00000 + 32 3PY -0.00926 -0.00729 0.00000 -0.00737 0.00765 + 33 3PZ 0.00632 0.00330 0.00000 0.00597 0.00131 + 34 4 H 1S 0.08092 0.06689 0.00000 -0.14656 -0.07989 + 35 2S 0.00676 0.01079 0.00000 -0.06329 -0.02665 + 36 3PX 0.00000 0.00000 0.00308 0.00000 0.00000 + 37 3PY 0.00926 0.00729 0.00000 -0.00737 -0.00765 + 38 3PZ 0.00632 0.00330 0.00000 -0.00597 0.00131 + 21 22 23 24 25 + 21 5PX 0.04444 + 22 5PY 0.00000 0.01958 + 23 5PZ 0.00000 0.00000 0.00908 + 24 6D 0 0.00000 0.00000 0.00242 0.00247 + 25 6D+1 0.01165 0.00000 0.00000 0.00000 0.00306 + 26 6D-1 0.00000 -0.00177 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00116 0.00071 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.04352 -0.02448 -0.00350 0.00000 + 30 2S 0.00000 0.01731 -0.00505 -0.00180 0.00000 + 31 3PX 0.00192 0.00000 0.00000 0.00000 0.00050 + 32 3PY 0.00000 -0.00235 0.00253 0.00024 0.00000 + 33 3PZ 0.00000 0.00181 -0.00066 0.00042 0.00000 + 34 4 H 1S 0.00000 -0.04352 -0.02448 -0.00350 0.00000 + 35 2S 0.00000 -0.01731 -0.00505 -0.00180 0.00000 + 36 3PX 0.00192 0.00000 0.00000 0.00000 0.00050 + 37 3PY 0.00000 -0.00235 -0.00253 -0.00024 0.00000 + 38 3PZ 0.00000 -0.00181 -0.00066 0.00042 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00547 + 27 6D+2 0.00000 0.00024 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01587 -0.00252 0.00000 0.19586 + 30 2S -0.01227 -0.00081 0.00000 0.07659 0.04091 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00021 0.00023 0.00000 -0.01293 -0.00352 + 33 3PZ -0.00049 0.00005 0.00000 0.00744 0.00240 + 34 4 H 1S 0.01587 -0.00252 0.00000 -0.05120 -0.04844 + 35 2S 0.01227 -0.00081 0.00000 -0.04844 -0.03286 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00021 -0.00023 0.00000 0.00249 -0.00063 + 38 3PZ 0.00049 0.00005 0.00000 -0.00210 -0.00213 + 31 32 33 34 35 + 31 3PX 0.00008 + 32 3PY 0.00000 0.00111 + 33 3PZ 0.00000 -0.00053 0.00044 + 34 4 H 1S 0.00000 -0.00249 -0.00210 0.19586 + 35 2S 0.00000 0.00063 -0.00213 0.07659 0.04091 + 36 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00055 0.00010 0.01293 0.00352 + 38 3PZ 0.00000 -0.00010 0.00006 0.00744 0.00240 + 36 37 38 + 36 3PX 0.00008 + 37 3PY 0.00000 0.00111 + 38 3PZ 0.00000 0.00053 0.00044 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04457 + 2 2S -0.09070 0.22599 + 3 3S -0.11973 0.24447 0.28586 + 4 4PX 0.00000 0.00000 0.00000 0.23646 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41010 + 6 4PZ -0.02140 0.04724 0.12797 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16521 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.29624 + 9 5PZ -0.01962 0.04799 0.09457 0.00000 0.00000 + 10 6D 0 -0.00064 0.00142 -0.00313 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01478 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01254 + 13 6D+2 0.00002 -0.00048 -0.00067 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00643 -0.01151 -0.00044 0.00000 0.00000 + 16 2S -0.00771 0.01170 -0.02026 0.00000 0.00000 + 17 3S 0.00253 -0.00301 -0.00819 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.16459 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.03102 + 20 4PZ -0.02598 0.05253 0.00296 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10251 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.02197 + 23 5PZ -0.00565 0.01517 0.01270 0.00000 0.00000 + 24 6D 0 -0.00746 0.01391 0.00935 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02689 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.04326 + 27 6D+2 -0.00189 0.00339 0.00200 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00388 -0.01050 -0.00630 0.00000 -0.05277 + 30 2S -0.00079 0.00181 0.00796 0.00000 -0.07177 + 31 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 + 32 3PY -0.00003 0.00015 -0.00009 0.00000 -0.00266 + 33 3PZ -0.00095 0.00110 -0.00030 0.00000 -0.00078 + 34 4 H 1S 0.00388 -0.01050 -0.00630 0.00000 0.05277 + 35 2S -0.00079 0.00181 0.00796 0.00000 0.07177 + 36 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 + 37 3PY 0.00003 -0.00015 0.00009 0.00000 -0.00266 + 38 3PZ -0.00095 0.00110 -0.00030 0.00000 0.00078 + 6 7 8 9 10 + 6 4PZ 0.29221 + 7 5PX 0.00000 0.11542 + 8 5PY 0.00000 0.00000 0.21674 + 9 5PZ 0.16697 0.00000 0.00000 0.09752 + 10 6D 0 -0.01681 0.00000 0.00000 -0.00918 0.00106 + 11 6D+1 0.00000 -0.01033 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00844 0.00000 0.00000 + 13 6D+2 -0.00065 0.00000 0.00000 -0.00040 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.04602 0.00000 0.00000 0.02426 -0.00340 + 16 2S -0.11279 0.00000 0.00000 -0.05837 0.00817 + 17 3S -0.01431 0.00000 0.00000 -0.00587 0.00164 + 18 4PX 0.00000 0.11499 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00070 0.00000 0.00000 + 20 4PZ -0.19134 0.00000 0.00000 -0.10345 0.01185 + 21 5PX 0.00000 0.07162 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00876 0.00000 0.00000 + 23 5PZ -0.01188 0.00000 0.00000 -0.00593 0.00073 + 24 6D 0 -0.01827 0.00000 0.00000 -0.00886 0.00136 + 25 6D+1 0.00000 0.01878 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.03283 0.00000 0.00000 + 27 6D+2 -0.00560 0.00000 0.00000 -0.00285 0.00038 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.02090 0.00000 -0.05604 0.01306 -0.00061 + 30 2S 0.02322 0.00000 -0.06002 0.01352 -0.00122 + 31 3PX 0.00000 0.00309 0.00000 0.00000 0.00000 + 32 3PY -0.00139 0.00000 -0.00107 -0.00102 -0.00001 + 33 3PZ -0.00507 0.00000 -0.00128 -0.00260 0.00037 + 34 4 H 1S 0.02090 0.00000 0.05604 0.01306 -0.00061 + 35 2S 0.02322 0.00000 0.06002 0.01352 -0.00122 + 36 3PX 0.00000 0.00309 0.00000 0.00000 0.00000 + 37 3PY 0.00139 0.00000 -0.00107 0.00102 0.00001 + 38 3PZ -0.00507 0.00000 0.00128 -0.00260 0.00037 + 11 12 13 14 15 + 11 6D+1 0.00092 + 12 6D-1 0.00000 0.00052 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 -0.00004 0.00000 1.03071 + 16 2S 0.00000 0.00000 0.00040 0.00000 -0.05984 + 17 3S 0.00000 0.00000 0.00018 0.00000 -0.04888 + 18 4PX -0.01029 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.00612 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00015 0.00000 0.00043 + 21 5PX -0.00641 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00005 0.00000 0.01187 + 24 6D 0 0.00000 0.00000 0.00001 0.00000 -0.00291 + 25 6D+1 -0.00168 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00097 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00072 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00240 0.00013 0.00000 -0.03915 + 30 2S 0.00000 0.00036 -0.00002 0.00000 -0.00247 + 31 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00027 -0.00001 0.00000 0.00483 + 33 3PZ 0.00000 -0.00014 0.00001 0.00000 -0.00319 + 34 4 H 1S 0.00000 0.00240 0.00013 0.00000 -0.03915 + 35 2S 0.00000 -0.00036 -0.00002 0.00000 -0.00247 + 36 3PX -0.00028 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00027 0.00001 0.00000 -0.00483 + 38 3PZ 0.00000 0.00014 0.00001 0.00000 -0.00319 + 16 17 18 19 20 + 16 2S 0.16606 + 17 3S 0.09354 0.06658 + 18 4PX 0.00000 0.00000 0.11456 + 19 4PY 0.00000 0.00000 0.00000 0.19651 + 20 4PZ 0.00619 -0.04999 0.00000 0.00000 0.21025 + 21 5PX 0.00000 0.00000 0.07135 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.06143 0.00000 + 23 5PZ -0.02234 -0.02135 0.00000 0.00000 0.03393 + 24 6D 0 0.00793 -0.00025 0.00000 0.00000 0.01940 + 25 6D+1 0.00000 0.00000 0.01871 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01001 0.00000 + 27 6D+2 0.00034 -0.00153 0.00000 0.00000 0.00692 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.08092 0.06689 0.00000 0.14656 -0.07989 + 30 2S 0.00676 0.01079 0.00000 0.06329 -0.02665 + 31 3PX 0.00000 0.00000 0.00308 0.00000 0.00000 + 32 3PY -0.00926 -0.00729 0.00000 -0.00737 0.00765 + 33 3PZ 0.00632 0.00330 0.00000 0.00597 0.00131 + 34 4 H 1S 0.08092 0.06689 0.00000 -0.14656 -0.07989 + 35 2S 0.00676 0.01079 0.00000 -0.06329 -0.02665 + 36 3PX 0.00000 0.00000 0.00308 0.00000 0.00000 + 37 3PY 0.00926 0.00729 0.00000 -0.00737 -0.00765 + 38 3PZ 0.00632 0.00330 0.00000 -0.00597 0.00131 + 21 22 23 24 25 + 21 5PX 0.04444 + 22 5PY 0.00000 0.01958 + 23 5PZ 0.00000 0.00000 0.00908 + 24 6D 0 0.00000 0.00000 0.00242 0.00247 + 25 6D+1 0.01165 0.00000 0.00000 0.00000 0.00306 + 26 6D-1 0.00000 -0.00177 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00116 0.00071 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.04352 -0.02448 -0.00350 0.00000 + 30 2S 0.00000 0.01731 -0.00505 -0.00180 0.00000 + 31 3PX 0.00192 0.00000 0.00000 0.00000 0.00050 + 32 3PY 0.00000 -0.00235 0.00253 0.00024 0.00000 + 33 3PZ 0.00000 0.00181 -0.00066 0.00042 0.00000 + 34 4 H 1S 0.00000 -0.04352 -0.02448 -0.00350 0.00000 + 35 2S 0.00000 -0.01731 -0.00505 -0.00180 0.00000 + 36 3PX 0.00192 0.00000 0.00000 0.00000 0.00050 + 37 3PY 0.00000 -0.00235 -0.00253 -0.00024 0.00000 + 38 3PZ 0.00000 -0.00181 -0.00066 0.00042 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00547 + 27 6D+2 0.00000 0.00024 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01587 -0.00252 0.00000 0.19586 + 30 2S -0.01227 -0.00081 0.00000 0.07659 0.04091 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00021 0.00023 0.00000 -0.01293 -0.00352 + 33 3PZ -0.00049 0.00005 0.00000 0.00744 0.00240 + 34 4 H 1S 0.01587 -0.00252 0.00000 -0.05120 -0.04844 + 35 2S 0.01227 -0.00081 0.00000 -0.04844 -0.03286 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00021 -0.00023 0.00000 0.00249 -0.00063 + 38 3PZ 0.00049 0.00005 0.00000 -0.00210 -0.00213 + 31 32 33 34 35 + 31 3PX 0.00008 + 32 3PY 0.00000 0.00111 + 33 3PZ 0.00000 -0.00053 0.00044 + 34 4 H 1S 0.00000 -0.00249 -0.00210 0.19586 + 35 2S 0.00000 0.00063 -0.00213 0.07659 0.04091 + 36 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00055 0.00010 0.01293 0.00352 + 38 3PZ 0.00000 -0.00010 0.00006 0.00744 0.00240 + 36 37 38 + 36 3PX 0.00008 + 37 3PY 0.00000 0.00111 + 38 3PZ 0.00000 0.00053 0.00044 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08914 + 2 2S -0.04085 0.45197 + 3 3S -0.04402 0.38735 0.57171 + 4 4PX 0.00000 0.00000 0.00000 0.47292 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.82021 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16563 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.29699 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 -0.00021 -0.00006 0.00000 0.00000 + 16 2S -0.00036 0.00419 -0.01492 0.00000 0.00000 + 17 3S 0.00026 -0.00175 -0.00888 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.03039 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00573 + 20 4PZ -0.00247 0.02949 0.00208 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.03074 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00659 + 23 5PZ -0.00103 0.01350 0.01628 0.00000 0.00000 + 24 6D 0 -0.00166 0.01158 0.00527 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01375 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02213 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.00018 -0.00075 0.00000 -0.00065 + 30 2S -0.00003 0.00037 0.00383 0.00000 -0.00426 + 31 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 32 3PY 0.00000 0.00000 0.00001 0.00000 0.00001 + 33 3PZ 0.00000 0.00002 -0.00004 0.00000 -0.00001 + 34 4 H 1S 0.00000 -0.00018 -0.00075 0.00000 -0.00065 + 35 2S -0.00003 0.00037 0.00383 0.00000 -0.00426 + 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PY 0.00000 0.00000 0.00001 0.00000 0.00001 + 38 3PZ 0.00000 0.00002 -0.00004 0.00000 -0.00001 + 6 7 8 9 10 + 6 4PZ 0.58441 + 7 5PX 0.00000 0.23085 + 8 5PY 0.00000 0.00000 0.43348 + 9 5PZ 0.16740 0.00000 0.00000 0.19504 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00211 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S -0.00187 0.00000 0.00000 -0.00746 -0.00029 + 16 2S 0.04618 0.00000 0.00000 0.06775 0.00301 + 17 3S 0.00395 0.00000 0.00000 0.00577 0.00016 + 18 4PX 0.00000 0.06646 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00041 0.00000 0.00000 + 20 4PZ 0.10702 0.00000 0.00000 0.05677 0.00518 + 21 5PX 0.00000 0.07765 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00949 0.00000 0.00000 + 23 5PZ 0.00134 0.00000 0.00000 0.00004 -0.00005 + 24 6D 0 0.01002 0.00000 0.00000 -0.00044 0.00025 + 25 6D+1 0.00000 0.01417 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.02476 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00049 0.00000 -0.00898 -0.00401 -0.00001 + 30 2S -0.00264 0.00000 -0.01758 -0.00759 -0.00005 + 31 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 + 32 3PY -0.00002 0.00000 0.00002 -0.00020 0.00000 + 33 3PZ 0.00012 0.00000 -0.00025 0.00076 0.00001 + 34 4 H 1S -0.00049 0.00000 -0.00898 -0.00401 -0.00001 + 35 2S -0.00264 0.00000 -0.01758 -0.00759 -0.00005 + 36 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 + 37 3PY -0.00002 0.00000 0.00002 -0.00020 0.00000 + 38 3PZ 0.00012 0.00000 -0.00025 0.00076 0.00001 + 11 12 13 14 15 + 11 6D+1 0.00185 + 12 6D-1 0.00000 0.00104 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06142 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02467 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01756 + 18 4PX 0.00338 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00201 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00115 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00041 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00108 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00062 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00384 + 30 2S 0.00000 -0.00002 0.00000 0.00000 -0.00044 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 + 34 4 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00384 + 35 2S 0.00000 -0.00002 0.00000 0.00000 -0.00044 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 + 16 17 18 19 20 + 16 2S 0.33211 + 17 3S 0.14974 0.13316 + 18 4PX 0.00000 0.00000 0.22911 + 19 4PY 0.00000 0.00000 0.00000 0.39303 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.42050 + 21 5PX 0.00000 0.00000 0.07574 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.06521 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.03602 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.05263 0.06023 0.00000 0.09474 0.03287 + 30 2S 0.00630 0.01570 0.00000 0.02240 0.00600 + 31 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 + 32 3PY 0.00614 0.00300 0.00000 0.00343 0.00431 + 33 3PZ 0.00266 0.00086 0.00000 0.00336 0.00008 + 34 4 H 1S 0.05263 0.06023 0.00000 0.09474 0.03287 + 35 2S 0.00630 0.01570 0.00000 0.02240 0.00600 + 36 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 + 37 3PY 0.00614 0.00300 0.00000 0.00343 0.00431 + 38 3PZ 0.00266 0.00086 0.00000 0.00336 0.00008 + 21 22 23 24 25 + 21 5PX 0.08887 + 22 5PY 0.00000 0.03915 + 23 5PZ 0.00000 0.00000 0.01817 + 24 6D 0 0.00000 0.00000 0.00000 0.00494 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00611 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000 + 30 2S 0.00000 0.01566 0.00291 0.00002 0.00000 + 31 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023 + 32 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000 + 33 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000 + 34 4 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000 + 35 2S 0.00000 0.01566 0.00291 0.00002 0.00000 + 36 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023 + 37 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000 + 38 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000 + 26 27 28 29 30 + 26 6D-1 0.01094 + 27 6D+2 0.00000 0.00048 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00997 0.00124 0.00000 0.39171 + 30 2S 0.00155 0.00008 0.00000 0.10491 0.08181 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 + 33 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00997 0.00124 0.00000 -0.00446 -0.01948 + 35 2S 0.00155 0.00008 0.00000 -0.01948 -0.03057 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00009 0.00000 0.00000 0.00028 -0.00017 + 38 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00017 + 32 3PY 0.00000 0.00222 + 33 3PZ 0.00000 0.00000 0.00087 + 34 4 H 1S 0.00000 0.00028 0.00000 0.39171 + 35 2S 0.00000 -0.00017 0.00000 0.10491 0.08181 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00017 + 37 3PY 0.00000 0.00222 + 38 3PZ 0.00000 0.00000 0.00087 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99897 0.99949 0.99949 0.00000 + 2 2S 0.85570 0.42785 0.42785 0.00000 + 3 3S 0.92092 0.46046 0.46046 0.00000 + 4 4PX 0.71346 0.35673 0.35673 0.00000 + 5 4PY 1.14183 0.57092 0.57092 0.00000 + 6 4PZ 0.91238 0.45619 0.45619 0.00000 + 7 5PX 0.55525 0.27762 0.27762 0.00000 + 8 5PY 0.71076 0.35538 0.35538 0.00000 + 9 5PZ 0.46278 0.23139 0.23139 0.00000 + 10 6D 0 0.01027 0.00513 0.00513 0.00000 + 11 6D+1 0.00746 0.00373 0.00373 0.00000 + 12 6D-1 0.00419 0.00210 0.00210 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 1.99864 0.99932 0.99932 0.00000 + 16 2S 0.69847 0.34923 0.34923 0.00000 + 17 3S 0.42443 0.21222 0.21222 0.00000 + 18 4PX 0.40767 0.20383 0.20383 0.00000 + 19 4PY 0.71342 0.35671 0.35671 0.00000 + 20 4PZ 0.74112 0.37056 0.37056 0.00000 + 21 5PX 0.27634 0.13817 0.13817 0.00000 + 22 5PY 0.23542 0.11771 0.11771 0.00000 + 23 5PZ 0.12067 0.06034 0.06034 0.00000 + 24 6D 0 0.02972 0.01486 0.01486 0.00000 + 25 6D+1 0.03465 0.01732 0.01732 0.00000 + 26 6D-1 0.08154 0.04077 0.04077 0.00000 + 27 6D+2 0.00308 0.00154 0.00154 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.76221 0.38110 0.38110 0.00000 + 30 2S 0.17873 0.08937 0.08937 0.00000 + 31 3PX 0.00258 0.00129 0.00129 0.00000 + 32 3PY 0.01884 0.00942 0.00942 0.00000 + 33 3PZ 0.00806 0.00403 0.00403 0.00000 + 34 4 H 1S 0.76221 0.38110 0.38110 0.00000 + 35 2S 0.17873 0.08937 0.08937 0.00000 + 36 3PX 0.00258 0.00129 0.00129 0.00000 + 37 3PY 0.01884 0.00942 0.00942 0.00000 + 38 3PZ 0.00806 0.00403 0.00403 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 7.719725 0.658771 -0.042257 -0.042257 + 2 C 0.658771 4.306946 0.399732 0.399732 + 3 H -0.042257 0.399732 0.686609 -0.073666 + 4 H -0.042257 0.399732 -0.073666 0.686609 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.293983 0.000000 + 2 C 0.234820 0.000000 + 3 H 0.029582 0.000000 + 4 H 0.029582 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.293983 0.000000 + 2 C 0.293983 0.000000 + Electronic spatial extent (au): = 60.0339 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.6569 Tot= 2.6569 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5110 YY= -11.4286 ZZ= -11.8398 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0822 YY= 0.1645 ZZ= -0.2467 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3691 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.6910 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3186 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.5424 YYYY= -17.4386 ZZZZ= -43.3234 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7989 XXZZ= -8.8252 YYZZ= -9.5438 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.134515218966D+01 E-N=-3.311676594490D+02 KE= 1.137162491025D+02 + Symmetry A1 KE= 1.035731002903D+02 + Symmetry A2 KE= 2.427644141146D-35 + Symmetry B1 KE= 3.473280760654D+00 + Symmetry B2 KE= 6.669868051611D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.576619 29.202183 + 2 (A1)--O -11.346499 16.030943 + 3 (A1)--O -1.407803 2.721796 + 4 (A1)--O -0.863362 1.615222 + 5 (B2)--O -0.686579 1.341017 + 6 (A1)--O -0.648590 2.216406 + 7 (B1)--O -0.532217 1.736640 + 8 (B2)--O -0.434233 1.993917 + 9 (B1)--V 0.137110 1.509539 + 10 (A1)--V 0.188390 0.665820 + 11 (B2)--V 0.258497 0.695815 + 12 (A1)--V 0.360505 1.008924 + 13 (B1)--V 0.668514 2.051859 + 14 (A1)--V 0.670065 1.513692 + 15 (B2)--V 0.734138 1.519441 + 16 (B2)--V 0.812797 2.119631 + 17 (A1)--V 0.902774 2.824259 + 18 (A1)--V 0.971281 2.536755 + 19 (A1)--V 1.107291 2.430258 + 20 (A2)--V 1.156638 1.710188 + 21 (B1)--V 1.291282 3.679356 + 22 (B2)--V 1.325051 3.122171 + 23 (B1)--V 1.411702 2.088531 + 24 (A1)--V 1.670977 2.354413 + 25 (B2)--V 1.694008 2.224187 + 26 (A1)--V 1.839648 3.432415 + 27 (B1)--V 1.948873 2.590425 + 28 (B2)--V 1.950209 2.970513 + 29 (A1)--V 1.979662 3.846611 + 30 (A2)--V 1.994692 2.489157 + 31 (A1)--V 2.568881 3.932186 + 32 (B2)--V 2.665377 4.418199 + 33 (A1)--V 2.739938 4.373558 + 34 (A2)--V 3.044073 4.216056 + 35 (A1)--V 3.166464 4.485874 + 36 (B1)--V 3.429570 4.698998 + 37 (B2)--V 3.724875 4.956272 + 38 (A1)--V 3.842501 5.646690 + Total kinetic energy from orbitals= 1.137162491025D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2 + ,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versi + on=ES64L-G09RevD.01\State=1-A1\HF=-113.876455\MP2=-114.1927858\MP3=-11 + 4.2012205\PUHF=-113.876455\PMP2-0=-114.1927858\MP4SDQ=-114.2091488\CCS + D=-114.2086656\CCSD(T)=-114.2185244\RMSD=3.587e-09\PG=C02V [C2(C1O1),S + GV(H2)]\\@ + + + THE DEATH-KNELL OF THE ATOM + + SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, + FLY TO BITS WITH THE UTMOST FACILITY; + THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY + AN ABSOLUTE LACK OF STABILITY. + + SIR WM. RAMSAY, 1905 + Job cpu time: 0 days 0 hours 0 minutes 22.6 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:07 2019. diff --git a/Ref/Molecules/g09/VDZ/H2CO.xyz b/Ref/Molecules/g09/VDZ/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/Ref/Molecules/g09/H2O.inp b/Ref/Molecules/g09/VDZ/H2O.inp similarity index 62% rename from Ref/Molecules/g09/H2O.inp rename to Ref/Molecules/g09/VDZ/H2O.inp index 2addaba..8b670b8 100644 --- a/Ref/Molecules/g09/H2O.inp +++ b/Ref/Molecules/g09/VDZ/H2O.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/H2O.out b/Ref/Molecules/g09/VDZ/H2O.out new file mode 100644 index 0000000..d4fe7b6 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H2O.out @@ -0,0 +1,1125 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O.inp + Output=H2O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39902.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39903. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:08 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + H 1 OH 2 HOH + Variables: + OH 0.9621 + HOH 103.71685 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.962102 + 3 1 0 0.934663 0.000000 -0.228137 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.962102 0.000000 + 3 H 0.962102 1.513362 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.118840 + 2 1 0 0.000000 0.756681 -0.475361 + 3 1 0 0.000000 -0.756681 -0.475361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 + Leave Link 202 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.224575418368 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.224575418368 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.224575418368 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1500165173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 5.44D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.1138852111947 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.9429430012041 + DIIS: error= 7.80D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.9429430012041 IErMin= 1 ErrMin= 7.80D-02 + ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 + IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.556 Goal= None Shift= 0.000 + GapD= 0.556 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.18D-02 MaxDP=1.18D-01 OVMax= 1.27D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -75.9997559704800 Delta-E= -0.056812969276 Rises=F Damp=F + DIIS: error= 4.92D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.9997559704800 IErMin= 2 ErrMin= 4.92D-02 + ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 1.24D-01 + IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01 + Coeff-Com: 0.350D+00 0.650D+00 + Coeff-En: 0.955D-01 0.905D+00 + Coeff: 0.225D+00 0.775D+00 + Gap= 0.700 Goal= None Shift= 0.000 + RMSDP=5.47D-03 MaxDP=5.69D-02 DE=-5.68D-02 OVMax= 4.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.0250573882485 Delta-E= -0.025301417768 Rises=F Damp=F + DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.0250573882485 IErMin= 3 ErrMin= 1.09D-02 + ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 3.97D-02 + IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 + Coeff-Com: -0.348D-01 0.142D+00 0.893D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.310D-01 0.126D+00 0.905D+00 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.09D-03 MaxDP=1.08D-02 DE=-2.53D-02 OVMax= 1.24D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -76.0265068769721 Delta-E= -0.001449488724 Rises=F Damp=F + DIIS: error= 1.34D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.0265068769721 IErMin= 4 ErrMin= 1.34D-03 + ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.98D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 + Coeff-Com: 0.735D-02-0.681D-01-0.259D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.725D-02-0.672D-01-0.255D+00 0.132D+01 + Gap= 0.677 Goal= None Shift= 0.000 + RMSDP=1.58D-04 MaxDP=1.87D-03 DE=-1.45D-03 OVMax= 1.70D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -76.0265258048151 Delta-E= -0.000018927843 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.0265258048151 IErMin= 5 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.75D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 + Coeff-Com: -0.722D-04 0.567D-02 0.139D-01-0.217D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.721D-04 0.566D-02 0.139D-01-0.216D+00 0.120D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=2.88D-04 DE=-1.89D-05 OVMax= 4.14D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.0265262498658 Delta-E= -0.000000445051 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.0265262498658 IErMin= 6 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01 + Coeff: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=7.41D-06 MaxDP=5.83D-05 DE=-4.45D-07 OVMax= 9.82D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.0265262679069 Delta-E= -0.000000018041 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.0265262679069 IErMin= 7 ErrMin= 4.09D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 6.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00 + Coeff-Com: 0.143D+01 + Coeff: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00 + Coeff: 0.143D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.41D-05 DE=-1.80D-08 OVMax= 1.78D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -76.0265262686691 Delta-E= -0.000000000762 Rises=F Damp=F + DIIS: error= 9.06D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.0265262686691 IErMin= 8 ErrMin= 9.06D-07 + ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 2.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01 + Coeff-Com: -0.423D+00 0.134D+01 + Coeff: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01 + Coeff: -0.423D+00 0.134D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=1.70D-06 DE=-7.62D-10 OVMax= 2.91D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -76.0265262686904 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 7.87D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -76.0265262686904 IErMin= 9 ErrMin= 7.87D-08 + ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 8.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01 + Coeff-Com: 0.758D-01-0.353D+00 0.129D+01 + Coeff: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01 + Coeff: 0.758D-01-0.353D+00 0.129D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.25D-08 MaxDP=2.72D-07 DE=-2.13D-11 OVMax= 4.20D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -76.0265262686907 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.25D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -76.0265262686907 IErMin=10 ErrMin= 1.25D-08 + ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 1.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03 + Coeff-Com: -0.917D-02 0.506D-01-0.254D+00 0.121D+01 + Coeff: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03 + Coeff: -0.917D-02 0.506D-01-0.254D+00 0.121D+01 + Gap= 0.678 Goal= None Shift= 0.000 + RMSDP=3.91D-09 MaxDP=2.48D-08 DE=-3.69D-13 OVMax= 4.53D-08 + + SCF Done: E(ROHF) = -76.0265262687 A.U. after 10 cycles + NFock= 10 Conv=0.39D-08 -V/T= 2.0007 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.597132524011D+01 PE=-1.990400412795D+02 EE= 3.789217325339D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.03D-05 + Largest core mixing into a valence orbital is 1.71D-05 + Largest valence mixing into a core orbital is 6.03D-05 + Largest core mixing into a valence orbital is 1.71D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2564126025D-16 + Leave Link 801 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378599 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33378599 + LASXX= 5298 LTotXX= 5298 LenRXX= 9698 + LTotAB= 4400 MaxLAS= 23184 LenRXY= 0 + NonZer= 14996 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1474674 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6295567342D-02 E2= -0.2539479595D-01 + alpha-beta T2 = 0.3772028504D-01 E2= -0.1512622640D+00 + beta-beta T2 = 0.6295567342D-02 E2= -0.2539479595D-01 + ANorm= 0.1024847023D+01 + E2 = -0.2020518558D+00 EUMP2 = -0.76228578124540D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76026526269D+02 E(PMP2)= -0.76228578125D+02 + Leave Link 804 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.87622318D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7158411D-02 conv= 1.00D-05. + RLE energy= -0.2002554759 + E3= -0.69497376D-02 EROMP3= -0.76235527862D+02 + E4(SDQ)= -0.22944417D-02 ROMP4(SDQ)= -0.76237822304D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20023936 E(Corr)= -76.226765630 + NORM(A)= 0.10243829D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5175747D-01 conv= 1.00D-05. + RLE energy= -0.2010858288 + DE(Corr)= -0.20700071 E(CORR)= -76.233526976 Delta=-6.76D-03 + NORM(A)= 0.10245467D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3762731D-01 conv= 1.00D-05. + RLE energy= -0.2110965176 + DE(Corr)= -0.20741294 E(CORR)= -76.233939205 Delta=-4.12D-04 + NORM(A)= 0.10278477D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2542058D-02 conv= 1.00D-05. + RLE energy= -0.2132632479 + DE(Corr)= -0.21129349 E(CORR)= -76.237819758 Delta=-3.88D-03 + NORM(A)= 0.10289653D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.1878657D-02 conv= 1.00D-05. + RLE energy= -0.2108945293 + DE(Corr)= -0.21227911 E(CORR)= -76.238805376 Delta=-9.86D-04 + NORM(A)= 0.10279232D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.6982334D-03 conv= 1.00D-05. + RLE energy= -0.2116093789 + DE(Corr)= -0.21131601 E(CORR)= -76.237842274 Delta= 9.63D-04 + NORM(A)= 0.10282415D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8307163D-04 conv= 1.00D-05. + RLE energy= -0.2116123793 + DE(Corr)= -0.21161326 E(CORR)= -76.238139531 Delta=-2.97D-04 + NORM(A)= 0.10282433D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.1440484D-05 conv= 1.00D-05. + RLE energy= -0.2116123545 + DE(Corr)= -0.21161217 E(CORR)= -76.238138435 Delta= 1.10D-06 + NORM(A)= 0.10282438D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4639794D-05 conv= 1.00D-05. + RLE energy= -0.2116123329 + DE(Corr)= -0.21161238 E(CORR)= -76.238138647 Delta=-2.13D-07 + NORM(A)= 0.10282439D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.5855734D-06 conv= 1.00D-05. + RLE energy= -0.2116123330 + DE(Corr)= -0.21161232 E(CORR)= -76.238138590 Delta= 5.70D-08 + NORM(A)= 0.10282439D+01 + CI/CC converged in 10 iterations to DelEn= 5.70D-08 Conv= 1.00D-07 ErrA1= 3.59D-06 Conv= 1.00D-05 + Largest amplitude= 5.14D-02 + Time for triples= 2.72 seconds. + T4(CCSD)= -0.31510854D-02 + T5(CCSD)= 0.94754238D-04 + CCSD(T)= -0.76241194921D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) + (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309 + Alpha virt. eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448 + Alpha virt. eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933 + Alpha virt. eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552 + Alpha virt. eigenvalues -- 3.33113 3.50741 3.85460 4.14650 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309 + 1 1 O 1S 0.99710 -0.20857 0.00000 -0.07054 0.00000 + 2 2S 0.01525 0.44304 0.00000 0.15085 0.00000 + 3 3S -0.00269 0.37852 0.00000 0.35043 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.63144 + 5 4PY 0.00000 0.00000 0.48978 0.00000 0.00000 + 6 4PZ -0.00176 -0.07857 0.00000 0.54400 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.49571 + 8 5PY 0.00000 0.00000 0.22470 0.00000 0.00000 + 9 5PZ 0.00050 0.01259 0.00000 0.36368 0.00000 + 10 6D 0 0.00001 0.00134 0.00000 -0.01790 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01822 + 12 6D-1 0.00000 0.00000 -0.02674 0.00000 0.00000 + 13 6D+2 -0.00012 -0.00291 0.00000 0.00456 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00021 0.19198 0.32651 -0.20778 0.00000 + 16 2S 0.00042 0.01016 0.09136 -0.04134 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.03094 + 18 3PY 0.00055 -0.03683 -0.02302 0.03191 0.00000 + 19 3PZ -0.00048 0.02067 0.03275 0.00709 0.00000 + 20 3 H 1S -0.00021 0.19198 -0.32651 -0.20778 0.00000 + 21 2S 0.00042 0.01016 -0.09136 -0.04134 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03094 + 23 3PY -0.00055 0.03683 -0.02302 -0.03191 0.00000 + 24 3PZ -0.00048 0.02067 -0.03275 0.00709 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V + Eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448 + 1 1 O 1S -0.08451 0.00000 0.00000 0.04986 0.04940 + 2 2S 0.07152 0.00000 0.00000 -0.26026 -0.12098 + 3 3S 0.99622 0.00000 0.00000 0.33194 -0.73095 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.28499 -0.26696 0.00000 0.00000 + 6 4PZ -0.19315 0.00000 0.00000 0.33566 -0.75126 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.66990 -0.45267 0.00000 0.00000 + 9 5PZ -0.34084 0.00000 0.00000 -0.01509 1.27495 + 10 6D 0 0.00777 0.00000 0.00000 0.00254 -0.01367 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.02083 -0.11123 0.00000 0.00000 + 13 6D+2 -0.00967 0.00000 0.00000 -0.10602 -0.00851 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.05907 0.02770 0.94394 0.78679 0.54680 + 16 2S -0.82658 1.43911 -0.69697 -0.55208 0.10850 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01701 -0.02037 0.07269 0.29345 -0.07742 + 19 3PZ -0.01617 0.01667 -0.14948 -0.06326 0.25551 + 20 3 H 1S -0.05907 -0.02770 -0.94394 0.78679 0.54680 + 21 2S -0.82658 -1.43911 0.69697 -0.55208 0.10850 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01701 -0.02037 0.07269 -0.29345 0.07742 + 24 3PZ -0.01617 -0.01667 0.14948 -0.06326 0.25551 + 11 12 13 14 15 + (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933 + 1 1 O 1S 0.00000 0.00000 0.03835 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.51526 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.46033 0.00000 0.00000 + 4 4PX -0.96778 0.00000 0.00000 0.00000 -0.01078 + 5 4PY 0.00000 -0.73875 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.13457 0.00000 0.00000 + 7 5PX 1.02106 0.00000 0.00000 0.00000 -0.63626 + 8 5PY 0.00000 1.75564 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.75542 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.11818 0.00000 0.00000 + 11 6D+1 0.00316 0.00000 0.00000 0.00000 -0.16105 + 12 6D-1 0.00000 -0.04360 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00669 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.13224 0.00000 + 15 2 H 1S 0.00000 -0.37300 0.34614 0.00000 0.00000 + 16 2S 0.00000 -0.82034 -0.20185 0.00000 0.00000 + 17 3PX 0.01326 0.00000 0.00000 0.68581 0.76499 + 18 3PY 0.00000 0.29955 -0.34255 0.00000 0.00000 + 19 3PZ 0.00000 -0.18895 -0.53623 0.00000 0.00000 + 20 3 H 1S 0.00000 0.37300 0.34614 0.00000 0.00000 + 21 2S 0.00000 0.82034 -0.20185 0.00000 0.00000 + 22 3PX 0.01326 0.00000 0.00000 -0.68581 0.76499 + 23 3PY 0.00000 0.29955 0.34255 0.00000 0.00000 + 24 3PZ 0.00000 0.18895 -0.53623 0.00000 0.00000 + 16 17 18 19 20 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552 + 1 1 O 1S -0.00099 0.00000 0.00000 -0.05386 0.00000 + 2 2S -1.61224 0.00000 0.00000 0.71306 0.00000 + 3 3S 3.03176 0.00000 0.00000 0.79964 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.01376 + 5 4PY 0.00000 -0.00254 0.82983 0.00000 0.00000 + 6 4PZ -0.10350 0.00000 0.00000 -0.67095 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.30964 + 8 5PY 0.00000 0.88567 0.14202 0.00000 0.00000 + 9 5PZ -0.96845 0.00000 0.00000 -0.18095 0.00000 + 10 6D 0 -0.11282 0.00000 0.00000 -0.05079 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 1.04233 + 12 6D-1 0.00000 0.02948 0.13526 0.00000 0.00000 + 13 6D+2 0.10905 0.00000 0.00000 0.21480 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.82420 -0.37868 -0.28386 -0.47267 0.00000 + 16 2S -0.38706 -0.08949 -0.33106 -0.16098 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.39646 + 18 3PY 0.36699 -0.46899 0.72550 0.73770 0.00000 + 19 3PZ 0.01090 -0.69582 -0.54865 -0.54399 0.00000 + 20 3 H 1S -0.82420 0.37868 0.28386 -0.47267 0.00000 + 21 2S -0.38706 0.08949 0.33106 -0.16098 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.39646 + 23 3PY -0.36699 -0.46899 0.72550 -0.73770 0.00000 + 24 3PZ 0.01090 0.69582 0.54865 -0.54399 0.00000 + 21 22 23 24 + (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 3.33113 3.50741 3.85460 4.14650 + 1 1 O 1S 0.00000 -0.01277 -0.06355 0.00000 + 2 2S 0.00000 -0.15330 -0.19988 0.00000 + 3 3S 0.00000 0.50666 2.26607 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.45787 + 6 4PZ 0.00000 -0.00692 -0.39814 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 -1.13209 + 9 5PZ 0.00000 -0.51538 -0.93852 0.00000 + 10 6D 0 0.00000 1.07863 0.17394 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.32514 + 13 6D+2 0.00000 0.20922 -1.14966 0.00000 + 14 6D-2 1.06366 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.27961 -1.22996 1.07037 + 16 2S 0.00000 -0.03231 -0.19200 0.28736 + 17 3PX -0.36750 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.33796 0.62010 -0.59955 + 19 3PZ 0.00000 0.32002 -0.48590 0.49906 + 20 3 H 1S 0.00000 -0.27961 -1.22996 -1.07037 + 21 2S 0.00000 -0.03231 -0.19200 -0.28736 + 22 3PX 0.36750 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.33796 -0.62010 -0.59955 + 24 3PZ 0.00000 0.32002 -0.48590 -0.49906 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04268 + 2 2S -0.08784 0.21927 + 3 3S -0.10635 0.22052 0.26609 + 4 4PX 0.00000 0.00000 0.00000 0.39872 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989 + 6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005 + 9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000 + 10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310 + 13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992 + 16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475 + 17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128 + 19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604 + 20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992 + 21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475 + 22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128 + 24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604 + 6 7 8 9 10 + 6 4PZ 0.30212 + 7 5PX 0.00000 0.24572 + 8 5PY 0.00000 0.00000 0.05049 + 9 5PZ 0.19685 0.00000 0.00000 0.13242 + 10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032 + 11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000 + 13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398 + 16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075 + 17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062 + 19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010 + 20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398 + 21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075 + 22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062 + 24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010 + 11 12 13 14 15 + 11 6D+1 0.00033 + 12 6D-1 0.00000 0.00071 + 13 6D+2 0.00000 0.00000 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664 + 16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037 + 17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122 + 19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319 + 20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658 + 21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929 + 22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618 + 24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820 + 16 17 18 19 20 + 16 2S 0.01016 + 17 3PX 0.00000 0.00096 + 18 3PY -0.00380 0.00000 0.00291 + 19 3PZ 0.00291 0.00000 -0.00129 0.00155 + 20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664 + 21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037 + 22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000 + 23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122 + 24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319 + 21 22 23 24 + 21 2S 0.01016 + 22 3PX 0.00000 0.00096 + 23 3PY 0.00380 0.00000 0.00291 + 24 3PZ 0.00291 0.00000 0.00129 0.00155 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04268 + 2 2S -0.08784 0.21927 + 3 3S -0.10635 0.22052 0.26609 + 4 4PX 0.00000 0.00000 0.00000 0.39872 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989 + 6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005 + 9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000 + 10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310 + 13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992 + 16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475 + 17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128 + 19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604 + 20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992 + 21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475 + 22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 + 23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128 + 24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604 + 6 7 8 9 10 + 6 4PZ 0.30212 + 7 5PX 0.00000 0.24572 + 8 5PY 0.00000 0.00000 0.05049 + 9 5PZ 0.19685 0.00000 0.00000 0.13242 + 10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032 + 11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000 + 13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398 + 16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075 + 17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062 + 19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010 + 20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398 + 21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075 + 22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 + 23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062 + 24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010 + 11 12 13 14 15 + 11 6D+1 0.00033 + 12 6D-1 0.00000 0.00071 + 13 6D+2 0.00000 0.00000 0.00003 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664 + 16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037 + 17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122 + 19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319 + 20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658 + 21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929 + 22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618 + 24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820 + 16 17 18 19 20 + 16 2S 0.01016 + 17 3PX 0.00000 0.00096 + 18 3PY -0.00380 0.00000 0.00291 + 19 3PZ 0.00291 0.00000 -0.00129 0.00155 + 20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664 + 21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037 + 22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000 + 23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122 + 24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319 + 21 22 23 24 + 21 2S 0.01016 + 22 3PX 0.00000 0.00096 + 23 3PY 0.00380 0.00000 0.00291 + 24 3PZ 0.00291 0.00000 0.00129 0.00155 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08537 + 2 2S -0.03956 0.43855 + 3 3S -0.03910 0.34941 0.53218 + 4 4PX 0.00000 0.00000 0.00000 0.79744 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47977 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31381 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11033 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042 + 16 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748 + 17 3PX 0.00000 0.00000 0.00000 0.00754 0.00000 + 18 3PY -0.00097 0.00810 0.00170 0.00000 0.00364 + 19 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893 + 20 3 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042 + 21 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748 + 22 3PX 0.00000 0.00000 0.00000 0.00754 0.00000 + 23 3PY -0.00097 0.00810 0.00170 0.00000 0.00364 + 24 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893 + 6 7 8 9 10 + 6 4PZ 0.60423 + 7 5PX 0.00000 0.49145 + 8 5PY 0.00000 0.00000 0.10098 + 9 5PZ 0.19735 0.00000 0.00000 0.26484 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00064 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013 + 16 2S 0.00306 0.00000 0.01268 0.00723 0.00000 + 17 3PX 0.00000 0.01194 0.00000 0.00000 0.00000 + 18 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022 + 19 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004 + 20 3 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013 + 21 2S 0.00306 0.00000 0.01268 0.00723 0.00000 + 22 3PX 0.00000 0.01194 0.00000 0.00000 0.00000 + 23 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022 + 24 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004 + 11 12 13 14 15 + 11 6D+1 0.00066 + 12 6D-1 0.00000 0.00143 + 13 6D+2 0.00000 0.00000 0.00006 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00337 0.00037 0.00000 0.37328 + 16 2S 0.00000 0.00010 0.00001 0.00000 0.05530 + 17 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000 + 19 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00337 0.00037 0.00000 -0.00645 + 21 2S 0.00000 0.00010 0.00001 0.00000 -0.01188 + 22 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00198 + 24 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.02032 + 17 3PX 0.00000 0.00191 + 18 3PY 0.00000 0.00000 0.00581 + 19 3PZ 0.00000 0.00000 0.00000 0.00310 + 20 3 H 1S -0.01188 0.00000 0.00198 0.00000 0.37328 + 21 2S -0.00794 0.00000 -0.00014 0.00000 0.05530 + 22 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 + 23 3PY -0.00014 0.00000 0.00093 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 21 22 23 24 + 21 2S 0.02032 + 22 3PX 0.00000 0.00191 + 23 3PY 0.00000 0.00000 0.00581 + 24 3PZ 0.00000 0.00000 0.00000 0.00310 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99870 0.99935 0.99935 0.00000 + 2 2S 0.83703 0.41852 0.41852 0.00000 + 3 3S 0.82806 0.41403 0.41403 0.00000 + 4 4PX 1.12634 0.56317 0.56317 0.00000 + 5 4PY 0.77103 0.38552 0.38552 0.00000 + 6 4PZ 0.91862 0.45931 0.45931 0.00000 + 7 5PX 0.82913 0.41456 0.41456 0.00000 + 8 5PY 0.38605 0.19302 0.19302 0.00000 + 9 5PZ 0.60233 0.30117 0.30117 0.00000 + 10 6D 0 0.00142 0.00071 0.00071 0.00000 + 11 6D+1 0.00110 0.00055 0.00055 0.00000 + 12 6D-1 0.00890 0.00445 0.00445 0.00000 + 13 6D+2 0.00081 0.00041 0.00041 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.68789 0.34395 0.34395 0.00000 + 16 2S 0.07139 0.03570 0.03570 0.00000 + 17 3PX 0.02171 0.01086 0.01086 0.00000 + 18 3PY 0.03754 0.01877 0.01877 0.00000 + 19 3PZ 0.02669 0.01335 0.01335 0.00000 + 20 3 H 1S 0.68789 0.34395 0.34395 0.00000 + 21 2S 0.07139 0.03570 0.03570 0.00000 + 22 3PX 0.02171 0.01086 0.01086 0.00000 + 23 3PY 0.03754 0.01877 0.01877 0.00000 + 24 3PZ 0.02669 0.01335 0.01335 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.582098 0.363715 0.363715 + 2 H 0.363715 0.515016 -0.033495 + 3 H 0.363715 -0.033495 0.515016 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.309528 0.000000 + 2 H 0.154764 0.000000 + 3 H 0.154764 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + Electronic spatial extent (au): = 18.7876 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0731 Tot= 2.0731 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.0437 YY= -4.1463 ZZ= -5.8662 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3583 YY= 1.5391 ZZ= -0.1808 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2132 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2978 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3044 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8625 YYYY= -5.5663 ZZZZ= -5.8686 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0331 XXZZ= -1.8492 YYZZ= -1.5219 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.150016517281D+00 E-N=-1.990400414081D+02 KE= 7.597132524011D+01 + Symmetry A1 KE= 6.793850989295D+01 + Symmetry A2 KE= 8.170227451739D-35 + Symmetry B1 KE= 4.559094420521D+00 + Symmetry B2 KE= 3.473720926644D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.551721 29.201068 + 2 (A1)--O -1.334870 2.610809 + 3 (B2)--O -0.695195 1.736860 + 4 (A1)--O -0.567306 2.157377 + 5 (B1)--O -0.493092 2.279547 + 6 (A1)--V 0.184589 0.780333 + 7 (B2)--V 0.255626 0.765588 + 8 (B2)--V 0.783148 1.905075 + 9 (A1)--V 0.853355 2.253259 + 10 (A1)--V 1.164480 2.991427 + 11 (B1)--V 1.200112 3.672305 + 12 (B2)--V 1.254435 2.862656 + 13 (A1)--V 1.438027 2.213531 + 14 (A2)--V 1.477625 1.961740 + 15 (B1)--V 1.669327 2.112450 + 16 (A1)--V 1.866604 3.534609 + 17 (B2)--V 1.934235 2.326854 + 18 (B2)--V 2.439358 4.230031 + 19 (A1)--V 2.479735 4.459820 + 20 (B1)--V 3.285518 4.414196 + 21 (A2)--V 3.331133 4.485646 + 22 (A1)--V 3.507407 4.683211 + 23 (A1)--V 3.854598 5.415138 + 24 (B2)--V 4.146500 5.777930 + Total kinetic energy from orbitals= 7.597132524011D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96210248\H,1,0 + .96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0 + 265263\MP2=-76.2285781\MP3=-76.2355279\PUHF=-76.0265263\PMP2-0=-76.228 + 5781\MP4SDQ=-76.2378223\CCSD=-76.2381386\CCSD(T)=-76.2411949\RMSD=3.90 + 7e-09\PG=C02V [C2(O1),SGV(H2)]\\@ + + + I WOULD TAKE COUNSEL OF MYSELF. + I WOULD STOP AND LOOK WITHIN + AND LOOKING WITHIN, LOOK BACK, ALSO + THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING + OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. + I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, + WHETHER I HAVE BEEN WASTING, OR ENJOYING + THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, + ANNOYANCES AND SOMETIMES WRATH, + BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... + HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED + ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, + UNDERGIRDED MY SECURITY, + OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... + HAVE I BEEN TRYING TO STOP THE CLOCK + TO HOLD THE WORLD + IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... + HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... + LET ME INDEED TAKE COUNSEL OF MYSELF + AND SET MY DIRECTIONS STRAIGHT. + + R.T. WESTON AS ADAPTED BY D. OSBORN 1967 + Job cpu time: 0 days 0 hours 0 minutes 6.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:20 2019. diff --git a/Ref/Molecules/g09/VDZ/H2O.xyz b/Ref/Molecules/g09/VDZ/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/Ref/Molecules/g09/H2O2.inp b/Ref/Molecules/g09/VDZ/H2O2.inp similarity index 76% rename from Ref/Molecules/g09/H2O2.inp rename to Ref/Molecules/g09/VDZ/H2O2.inp index e592a9c..e8bbd43 100644 --- a/Ref/Molecules/g09/H2O2.inp +++ b/Ref/Molecules/g09/VDZ/H2O2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/H2O2.out b/Ref/Molecules/g09/VDZ/H2O2.out new file mode 100644 index 0000000..a337b35 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H2O2.out @@ -0,0 +1,1715 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O2.inp + Output=H2O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39904.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39905. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:20 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + O 1 AA + H 1 AH4 2 H4AA + H 2 AH4 1 H4AA 3 H4AAH8 0 + Variables: + AA 1.44583 + AH4 0.96725 + H4AA 100.44937 + H4AAH8 112.3368 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 16 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.445828 + 3 1 0 0.951208 0.000000 -0.175427 + 4 1 0 -0.361507 0.879834 1.621254 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 O 1.445828 0.000000 + 3 H 0.967249 1.879697 0.000000 + 4 H 1.879697 0.967249 2.392779 0.000000 + Stoichiometry H2O2 + Framework group C2[X(H2O2)] + Deg. of freedom 4 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.722914 -0.058843 + 2 8 0 0.000000 -0.722914 -0.058843 + 3 1 0 0.790147 0.898341 0.470745 + 4 1 0 -0.790147 -0.898341 0.470745 + --------------------------------------------------------------------- + Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 + Leave Link 202 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 54 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 -1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 -1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 1.493160871794 1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 1.493160871794 1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 1.493160871794 1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.493160871794 -1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.493160871794 -1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.493160871794 -1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A symmetry. + There are 20 symmetry adapted cartesian basis functions of B symmetry. + There are 19 symmetry adapted basis functions of A symmetry. + There are 19 symmetry adapted basis functions of B symmetry. + 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 36.9032276141 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.81D-02 NBF= 19 19 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19 + Leave Link 302 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -150.871658534944 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) + (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (B) (A) (B) (A) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1143336. + IVT= 23954 IEndB= 23954 NGot= 33554432 MDV= 33253269 + LenX= 33253269 LenY= 33251228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -150.736592132565 + DIIS: error= 3.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -150.736592132565 IErMin= 1 ErrMin= 3.11D-02 + ErrMax= 3.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-02 BMatP= 8.92D-02 + IDIUse=3 WtCom= 6.89D-01 WtEn= 3.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.613 Goal= None Shift= 0.000 + GapD= 0.613 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.30D-03 MaxDP=5.94D-02 OVMax= 6.21D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -150.777329995591 Delta-E= -0.040737863026 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -150.777329995591 IErMin= 2 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 8.92D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: 0.187D+00 0.813D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.166D+00 0.834D+00 + Gap= 0.675 Goal= None Shift= 0.000 + RMSDP=1.96D-03 MaxDP=2.11D-02 DE=-4.07D-02 OVMax= 1.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -150.783785158043 Delta-E= -0.006455162452 Rises=F Damp=F + DIIS: error= 2.76D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -150.783785158043 IErMin= 3 ErrMin= 2.76D-03 + ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 1.01D-02 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 + Coeff-Com: -0.187D-01 0.146D+00 0.872D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.181D-01 0.142D+00 0.876D+00 + Gap= 0.663 Goal= None Shift= 0.000 + RMSDP=3.82D-04 MaxDP=4.20D-03 DE=-6.46D-03 OVMax= 5.52D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -150.784197757378 Delta-E= -0.000412599335 Rises=F Damp=F + DIIS: error= 3.41D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -150.784197757378 IErMin= 4 ErrMin= 3.41D-04 + ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 5.18D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 + Coeff-Com: -0.177D-02-0.285D-01-0.532D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-02-0.284D-01-0.530D-01 0.108D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=7.51D-05 MaxDP=5.66D-04 DE=-4.13D-04 OVMax= 9.97D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -150.784209320492 Delta-E= -0.000011563115 Rises=F Damp=F + DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -150.784209320492 IErMin= 5 ErrMin= 1.14D-04 + ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 7.97D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 + Coeff-Com: 0.127D-02-0.452D-02-0.374D-01-0.165D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.127D-02-0.452D-02-0.373D-01-0.165D+00 0.121D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=3.09D-05 MaxDP=2.35D-04 DE=-1.16D-05 OVMax= 4.34D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -150.784210496748 Delta-E= -0.000001176255 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -150.784210496748 IErMin= 6 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 5.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01 + Coeff: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=9.03D-06 MaxDP=5.82D-05 DE=-1.18D-06 OVMax= 1.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -150.784210556312 Delta-E= -0.000000059565 Rises=F Damp=F + DIIS: error= 4.23D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -150.784210556312 IErMin= 7 ErrMin= 4.23D-06 + ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 2.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00 + Coeff-Com: 0.140D+01 + Coeff: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00 + Coeff: 0.140D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=8.46D-06 DE=-5.96D-08 OVMax= 2.65D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -150.784210558354 Delta-E= -0.000000002042 Rises=F Damp=F + DIIS: error= 1.50D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -150.784210558354 IErMin= 8 ErrMin= 1.50D-06 + ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 5.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00 + Coeff-Com: -0.595D+00 0.152D+01 + Coeff: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00 + Coeff: -0.595D+00 0.152D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=6.51D-07 MaxDP=5.18D-06 DE=-2.04D-09 OVMax= 1.59D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -150.784210558726 Delta-E= -0.000000000372 Rises=F Damp=F + DIIS: error= 6.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -150.784210558726 IErMin= 9 ErrMin= 6.72D-07 + ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 7.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01 + Coeff-Com: 0.885D-01-0.793D+00 0.167D+01 + Coeff: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01 + Coeff: 0.885D-01-0.793D+00 0.167D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=2.51D-06 DE=-3.72D-10 OVMax= 8.12D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -150.784210558785 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -150.784210558785 IErMin=10 ErrMin= 1.38D-07 + ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 1.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01 + Coeff-Com: 0.875D-02 0.147D+00-0.566D+00 0.142D+01 + Coeff: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01 + Coeff: 0.875D-02 0.147D+00-0.566D+00 0.142D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=7.40D-08 MaxDP=5.44D-07 DE=-5.89D-11 OVMax= 1.77D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -150.784210558788 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.23D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -150.784210558788 IErMin=11 ErrMin= 2.23D-08 + ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 6.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02 + Coeff-Com: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01 + Coeff: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02 + Coeff: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=8.97D-08 DE=-3.27D-12 OVMax= 2.59D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -150.784210558788 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.26D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -150.784210558788 IErMin=12 ErrMin= 5.26D-09 + ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 2.23D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03 + Coeff-Com: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01 + Coeff: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03 + Coeff: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01 + Gap= 0.664 Goal= None Shift= 0.000 + RMSDP=1.54D-09 MaxDP=1.27D-08 DE= 4.83D-13 OVMax= 3.82D-08 + + SCF Done: E(ROHF) = -150.784210559 A.U. after 12 cycles + NFock= 12 Conv=0.15D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.506556212269D+02 PE=-4.321984590294D+02 EE= 9.385539962962D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.94D-05 + Largest core mixing into a valence orbital is 2.94D-05 + Largest valence mixing into a core orbital is 6.94D-05 + Largest core mixing into a valence orbital is 2.94D-05 + Range of M.O.s used for correlation: 3 38 + NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 + Singles contribution to E2= -0.8028827731D-16 + Leave Link 801 at Mon Mar 25 23:56:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33357253 + LASXX= 68361 LTotXX= 68361 LenRXX= 145311 + LTotAB= 76950 MaxLAS= 117936 LenRXY= 0 + NonZer= 213672 LenScr= 720896 LnRSAI= 117936 + LnScr1= 720896 LExtra= 0 Total= 1705039 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33357253 + LASXX= 68361 LTotXX= 68361 LenRXX= 118626 + LTotAB= 50265 MaxLAS= 117936 LenRXY= 0 + NonZer= 186987 LenScr= 720896 LnRSAI= 117936 + LnScr1= 720896 LExtra= 0 Total= 1678354 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1274561185D-01 E2= -0.4923968431D-01 + alpha-beta T2 = 0.7742122014D-01 E2= -0.2877197713D+00 + beta-beta T2 = 0.1274561185D-01 E2= -0.4923968431D-01 + ANorm= 0.1050196383D+01 + E2 = -0.3861991399D+00 EUMP2 = -0.15117040969873D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.15078421056D+03 E(PMP2)= -0.15117040970D+03 + Leave Link 804 at Mon Mar 25 23:56:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.13762023D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.1038872D-02 conv= 1.00D-05. + RLE energy= -0.3805659571 + E3= -0.80454567D-02 EROMP3= -0.15117845516D+03 + E4(SDQ)= -0.57548502D-02 ROMP4(SDQ)= -0.15118421001D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38048257 E(Corr)= -151.16469313 + NORM(A)= 0.10484027D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4508693D-01 conv= 1.00D-05. + RLE energy= -0.3820918367 + DE(Corr)= -0.38822528 E(CORR)= -151.17243584 Delta=-7.74D-03 + NORM(A)= 0.10486978D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7464803D-01 conv= 1.00D-05. + RLE energy= -0.3903773828 + DE(Corr)= -0.39006809 E(CORR)= -151.17427864 Delta=-1.84D-03 + NORM(A)= 0.10517160D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2485740D-01 conv= 1.00D-05. + RLE energy= -0.4019214454 + DE(Corr)= -0.39415027 E(CORR)= -151.17836083 Delta=-4.08D-03 + NORM(A)= 0.10583694D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0042027D-02 conv= 1.00D-05. + RLE energy= -0.3995459173 + DE(Corr)= -0.40140533 E(CORR)= -151.18561589 Delta=-7.26D-03 + NORM(A)= 0.10569539D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0000026D-02 conv= 1.00D-05. + RLE energy= -0.4003728833 + DE(Corr)= -0.39982954 E(CORR)= -151.18404010 Delta= 1.58D-03 + NORM(A)= 0.10575408D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3131319D-03 conv= 1.00D-05. + RLE energy= -0.4003847181 + DE(Corr)= -0.40038874 E(CORR)= -151.18459930 Delta=-5.59D-04 + NORM(A)= 0.10575538D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1084845D-04 conv= 1.00D-05. + RLE energy= -0.4003864470 + DE(Corr)= -0.40038594 E(CORR)= -151.18459650 Delta= 2.80D-06 + NORM(A)= 0.10575566D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9872271D-04 conv= 1.00D-05. + RLE energy= -0.4003860285 + DE(Corr)= -0.40038588 E(CORR)= -151.18459644 Delta= 5.82D-08 + NORM(A)= 0.10575570D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.8701043D-05 conv= 1.00D-05. + RLE energy= -0.4003865749 + DE(Corr)= -0.40038605 E(CORR)= -151.18459661 Delta=-1.72D-07 + NORM(A)= 0.10575574D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8140531D-05 conv= 1.00D-05. + RLE energy= -0.4003862167 + DE(Corr)= -0.40038626 E(CORR)= -151.18459682 Delta=-2.04D-07 + NORM(A)= 0.10575576D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5904153D-05 conv= 1.00D-05. + RLE energy= -0.4003863877 + DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta=-1.05D-07 + NORM(A)= 0.10575577D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.7742719D-06 conv= 1.00D-05. + RLE energy= -0.4003863572 + DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta= 6.23D-09 + NORM(A)= 0.10575577D+01 + CI/CC converged in 13 iterations to DelEn= 6.23D-09 Conv= 1.00D-07 ErrA1= 5.77D-06 Conv= 1.00D-05 + Largest amplitude= 6.00D-02 + Time for triples= 5.29 seconds. + T4(CCSD)= -0.94462164D-02 + T5(CCSD)= 0.33228026D-03 + CCSD(T)= -0.15119371085D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) + (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (B) (A) (B) (A) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604 + Alpha occ. eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 + Alpha virt. eigenvalues -- 0.18720 0.19227 0.30848 0.81889 0.82070 + Alpha virt. eigenvalues -- 1.11959 1.14175 1.15864 1.21293 1.28112 + Alpha virt. eigenvalues -- 1.33826 1.46742 1.50721 1.64609 1.67035 + Alpha virt. eigenvalues -- 1.95181 2.00480 2.42532 2.42807 2.75038 + Alpha virt. eigenvalues -- 2.77311 2.87951 3.23972 3.29272 3.45024 + Alpha virt. eigenvalues -- 3.53918 3.89356 3.94246 4.23636 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604 + 1 1 O 1S 0.70509 0.70514 -0.14937 -0.15046 0.01625 + 2 2S 0.01069 0.01083 0.31537 0.32930 -0.03098 + 3 3S -0.00215 -0.00353 0.29560 0.33914 -0.10365 + 4 4PX 0.00079 0.00079 0.02773 0.06475 0.15226 + 5 4PY -0.00082 -0.00056 -0.07577 0.07515 0.19700 + 6 4PZ 0.00059 0.00059 0.02498 0.03725 0.29899 + 7 5PX -0.00041 -0.00025 -0.00488 0.00586 0.06050 + 8 5PY 0.00034 0.00147 -0.03368 0.02973 0.10911 + 9 5PZ -0.00028 -0.00026 0.00459 0.00129 0.16959 + 10 6D 0 0.00015 0.00016 -0.00793 0.00304 0.01148 + 11 6D+1 0.00001 0.00002 0.00245 0.00408 0.01076 + 12 6D-1 0.00000 0.00002 -0.00204 0.00194 -0.00617 + 13 6D+2 0.00026 0.00030 -0.01157 0.00885 0.01964 + 14 6D-2 0.00004 0.00000 0.00009 0.00041 0.00551 + 15 2 O 1S 0.70509 -0.70514 -0.14937 0.15046 0.01625 + 16 2S 0.01069 -0.01083 0.31537 -0.32930 -0.03098 + 17 3S -0.00215 0.00353 0.29560 -0.33914 -0.10365 + 18 4PX -0.00079 0.00079 -0.02773 0.06475 -0.15226 + 19 4PY 0.00082 -0.00056 0.07577 0.07515 -0.19700 + 20 4PZ 0.00059 -0.00059 0.02498 -0.03725 0.29899 + 21 5PX 0.00041 -0.00025 0.00488 0.00586 -0.06050 + 22 5PY -0.00034 0.00147 0.03368 0.02973 -0.10911 + 23 5PZ -0.00028 0.00026 0.00459 -0.00129 0.16959 + 24 6D 0 0.00015 -0.00016 -0.00793 -0.00304 0.01148 + 25 6D+1 -0.00001 0.00002 -0.00245 0.00408 -0.01076 + 26 6D-1 0.00000 0.00002 0.00204 0.00194 0.00617 + 27 6D+2 0.00026 -0.00030 -0.01157 -0.00885 0.01964 + 28 6D-2 0.00004 0.00000 0.00009 -0.00041 0.00551 + 29 3 H 1S 0.00000 0.00010 0.11184 0.17558 0.25350 + 30 2S 0.00056 0.00008 -0.00273 0.00783 0.05012 + 31 3PX 0.00034 0.00043 -0.02013 -0.02797 -0.03041 + 32 3PY -0.00006 0.00005 -0.00470 -0.00444 -0.00219 + 33 3PZ 0.00023 0.00029 -0.01367 -0.01874 -0.01127 + 34 4 H 1S 0.00000 -0.00010 0.11184 -0.17558 0.25350 + 35 2S 0.00056 -0.00008 -0.00273 -0.00783 0.05012 + 36 3PX -0.00034 0.00043 0.02013 -0.02797 0.03041 + 37 3PY 0.00006 0.00005 0.00470 -0.00444 0.00219 + 38 3PZ 0.00023 -0.00029 -0.01367 0.01874 -0.01127 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 0.18720 + 1 1 O 1S 0.04982 -0.02769 0.03145 0.01871 0.05261 + 2 2S -0.10908 0.07153 -0.06994 -0.04322 -0.05223 + 3 3S -0.21745 0.09754 -0.16061 -0.09059 -0.62656 + 4 4PX 0.36980 0.08706 0.39119 -0.12754 -0.11799 + 5 4PY -0.04117 0.33330 -0.18849 -0.01659 -0.05878 + 6 4PZ 0.06594 -0.26582 -0.13553 0.45725 -0.09090 + 7 5PX 0.21680 0.04985 0.27760 -0.11548 -0.21832 + 8 5PY -0.03833 0.22118 -0.13633 -0.02235 -0.08084 + 9 5PZ 0.01902 -0.20150 -0.10980 0.33895 -0.16806 + 10 6D 0 -0.00347 0.00581 -0.01202 0.00807 0.00090 + 11 6D+1 0.01006 -0.00341 0.00599 0.00838 -0.00872 + 12 6D-1 0.00101 0.01443 0.00237 0.00302 0.00069 + 13 6D+2 0.00696 0.02104 -0.00034 -0.00160 -0.00283 + 14 6D-2 -0.01308 0.00596 0.00011 0.00495 -0.00251 + 15 2 O 1S -0.04982 -0.02769 0.03145 -0.01871 0.05261 + 16 2S 0.10908 0.07153 -0.06994 0.04322 -0.05223 + 17 3S 0.21745 0.09754 -0.16061 0.09059 -0.62656 + 18 4PX 0.36980 -0.08706 -0.39119 -0.12754 0.11799 + 19 4PY -0.04117 -0.33330 0.18849 -0.01659 0.05878 + 20 4PZ -0.06594 -0.26582 -0.13553 -0.45725 -0.09090 + 21 5PX 0.21680 -0.04985 -0.27760 -0.11548 0.21832 + 22 5PY -0.03833 -0.22118 0.13633 -0.02235 0.08084 + 23 5PZ -0.01902 -0.20150 -0.10980 -0.33895 -0.16806 + 24 6D 0 0.00347 0.00581 -0.01202 -0.00807 0.00090 + 25 6D+1 0.01006 0.00341 -0.00599 0.00838 0.00872 + 26 6D-1 0.00101 -0.01443 -0.00237 0.00302 -0.00069 + 27 6D+2 -0.00696 0.02104 -0.00034 0.00160 -0.00283 + 28 6D-2 0.01308 0.00596 0.00011 -0.00495 -0.00251 + 29 3 H 1S 0.21011 0.04636 0.14815 0.11502 0.05501 + 30 2S 0.04155 0.03129 0.00350 0.02846 0.92941 + 31 3PX -0.01679 -0.00256 -0.00022 -0.02157 -0.01256 + 32 3PY -0.01247 0.01069 -0.00680 -0.00063 -0.00457 + 33 3PZ -0.01729 -0.01582 -0.01947 0.01246 -0.00769 + 34 4 H 1S -0.21011 0.04636 0.14815 -0.11502 0.05501 + 35 2S -0.04155 0.03129 0.00350 -0.02846 0.92941 + 36 3PX -0.01679 0.00256 0.00022 -0.02157 0.01256 + 37 3PY -0.01247 -0.01069 0.00680 -0.00063 0.00457 + 38 3PZ 0.01729 -0.01582 -0.01947 -0.01246 -0.00769 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.19227 0.30848 0.81889 0.82070 1.11959 + 1 1 O 1S 0.06225 0.04111 0.03474 0.01740 0.03913 + 2 2S -0.09257 -0.10565 -0.18394 -0.09494 -0.09169 + 3 3S -0.60007 -0.22330 0.13836 0.15700 -0.61053 + 4 4PX -0.11967 0.09780 -0.13820 -0.29088 0.45861 + 5 4PY 0.18733 0.42895 0.07720 0.02645 -0.42339 + 6 4PZ -0.07812 0.05621 -0.18634 -0.12195 -0.03163 + 7 5PX -0.25717 0.17336 -0.09081 -0.08435 -0.62204 + 8 5PY 0.17160 0.75558 -0.05498 -0.10302 0.75816 + 9 5PZ -0.14208 0.10814 -0.08043 -0.04018 -0.15916 + 10 6D 0 -0.00361 -0.00655 -0.01451 -0.00172 0.01077 + 11 6D+1 -0.00669 0.00056 0.06715 0.06317 0.00143 + 12 6D-1 0.00163 0.00647 0.00823 0.02505 -0.00388 + 13 6D+2 -0.01331 -0.00994 0.02914 0.05322 0.01739 + 14 6D-2 0.00551 0.00506 0.03789 0.01225 0.00407 + 15 2 O 1S -0.06225 -0.04111 -0.03474 0.01740 -0.03913 + 16 2S 0.09257 0.10565 0.18394 -0.09494 0.09169 + 17 3S 0.60007 0.22330 -0.13836 0.15700 0.61053 + 18 4PX -0.11967 0.09780 -0.13820 0.29088 0.45861 + 19 4PY 0.18733 0.42895 0.07720 -0.02645 -0.42339 + 20 4PZ 0.07812 -0.05621 0.18634 -0.12195 0.03163 + 21 5PX -0.25717 0.17336 -0.09081 0.08435 -0.62204 + 22 5PY 0.17160 0.75558 -0.05498 0.10302 0.75816 + 23 5PZ 0.14208 -0.10814 0.08043 -0.04018 0.15916 + 24 6D 0 0.00361 0.00655 0.01451 -0.00172 -0.01077 + 25 6D+1 -0.00669 0.00056 0.06715 -0.06317 0.00143 + 26 6D-1 0.00163 0.00647 0.00823 -0.02505 -0.00388 + 27 6D+2 0.01331 0.00994 -0.02914 0.05322 -0.01739 + 28 6D-2 -0.00551 -0.00506 -0.03789 0.01225 -0.00407 + 29 3 H 1S 0.05695 -0.05449 0.89796 0.83978 0.33657 + 30 2S 0.97802 -0.61065 -0.74590 -0.60302 0.04968 + 31 3PX -0.01912 0.00062 0.16713 0.18977 -0.12801 + 32 3PY 0.01651 0.01993 0.05438 0.04608 -0.00420 + 33 3PZ -0.01452 -0.00070 0.11570 0.12500 -0.06679 + 34 4 H 1S -0.05695 0.05449 -0.89796 0.83978 -0.33657 + 35 2S -0.97802 0.61065 0.74590 -0.60302 -0.04968 + 36 3PX -0.01912 0.00062 0.16713 -0.18977 -0.12801 + 37 3PY 0.01651 0.01993 0.05438 -0.04608 -0.00420 + 38 3PZ 0.01452 0.00070 -0.11570 0.12500 0.06679 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.14175 1.15864 1.21293 1.28112 1.33826 + 1 1 O 1S -0.02129 -0.01618 0.02840 0.00082 -0.02307 + 2 2S 0.11381 0.06119 -0.05861 -0.07204 0.30990 + 3 3S 0.21769 0.32076 -0.40983 0.12290 -0.42205 + 4 4PX 0.03060 -0.37996 -0.27218 -0.24545 -0.31261 + 5 4PY -0.01636 -0.30331 -0.24388 -0.41854 0.53659 + 6 4PZ -0.62146 0.14499 0.47694 -0.30938 0.04632 + 7 5PX 0.29216 0.92569 0.17370 0.63406 0.59116 + 8 5PY 0.09794 0.30948 0.78099 1.01720 -0.53873 + 9 5PZ 0.71713 0.06098 -0.74814 0.76400 0.02752 + 10 6D 0 -0.00664 -0.02270 0.00552 0.01071 0.03681 + 11 6D+1 0.00294 0.00650 0.01925 -0.00493 -0.03025 + 12 6D-1 -0.00360 0.01263 -0.02044 0.01913 -0.01985 + 13 6D+2 -0.01520 -0.05459 0.01631 0.02417 0.05408 + 14 6D-2 0.00568 0.02139 -0.01871 -0.01750 0.01386 + 15 2 O 1S -0.02129 -0.01618 -0.02840 -0.00082 -0.02307 + 16 2S 0.11381 0.06119 0.05861 0.07204 0.30990 + 17 3S 0.21769 0.32076 0.40983 -0.12290 -0.42205 + 18 4PX -0.03060 0.37996 -0.27218 -0.24545 0.31261 + 19 4PY 0.01636 0.30331 -0.24388 -0.41854 -0.53659 + 20 4PZ -0.62146 0.14499 -0.47694 0.30938 0.04632 + 21 5PX -0.29216 -0.92569 0.17370 0.63406 -0.59116 + 22 5PY -0.09794 -0.30948 0.78099 1.01720 0.53873 + 23 5PZ 0.71713 0.06098 0.74814 -0.76400 0.02752 + 24 6D 0 -0.00664 -0.02270 -0.00552 -0.01071 0.03681 + 25 6D+1 -0.00294 -0.00650 0.01925 -0.00493 0.03025 + 26 6D-1 0.00360 -0.01263 -0.02044 0.01913 0.01985 + 27 6D+2 -0.01520 -0.05459 -0.01631 -0.02417 0.05408 + 28 6D-2 0.00568 0.02139 0.01871 0.01750 0.01386 + 29 3 H 1S -0.35148 -0.45803 0.25698 -0.40134 -0.31574 + 30 2S -0.11554 -0.03267 -0.28859 -0.57663 0.21988 + 31 3PX 0.10763 0.09625 0.02964 0.22268 0.04086 + 32 3PY 0.01433 0.27499 -0.23944 -0.00199 -0.06454 + 33 3PZ 0.12055 0.10089 0.00492 0.14580 -0.05982 + 34 4 H 1S -0.35148 -0.45803 -0.25698 0.40134 -0.31574 + 35 2S -0.11554 -0.03267 0.28859 0.57663 0.21988 + 36 3PX -0.10763 -0.09625 0.02964 0.22268 -0.04086 + 37 3PY -0.01433 -0.27499 -0.23944 -0.00199 0.06454 + 38 3PZ 0.12055 0.10089 -0.00492 -0.14580 -0.05982 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.46742 1.50721 1.64609 1.67035 1.95181 + 1 1 O 1S -0.00899 -0.00213 -0.00621 0.01322 0.02620 + 2 2S -0.02073 0.15536 0.08333 -0.74801 -0.92888 + 3 3S 0.22299 -0.34691 -0.03568 1.22152 0.93541 + 4 4PX -0.08276 0.05191 -0.12791 -0.11808 0.00626 + 5 4PY -0.09986 0.12560 -0.10470 0.00848 0.25634 + 6 4PZ 0.13537 -0.00098 0.11291 0.05432 -0.10640 + 7 5PX 0.08816 0.00918 0.27889 0.69132 0.09525 + 8 5PY -0.21211 -0.25803 -0.12341 0.31991 -0.35687 + 9 5PZ 0.06587 -0.23177 -0.42249 0.06190 0.27667 + 10 6D 0 -0.04526 0.09230 0.06240 0.06843 0.04930 + 11 6D+1 -0.04748 0.03134 0.01297 -0.00703 -0.07464 + 12 6D-1 0.00577 0.06186 0.00431 -0.08587 0.08346 + 13 6D+2 0.02638 -0.03026 -0.04622 0.00154 0.07590 + 14 6D-2 0.09340 0.00510 0.09144 -0.00942 0.05027 + 15 2 O 1S 0.00899 -0.00213 0.00621 0.01322 0.02620 + 16 2S 0.02073 0.15536 -0.08333 -0.74801 -0.92888 + 17 3S -0.22299 -0.34691 0.03568 1.22152 0.93541 + 18 4PX -0.08276 -0.05191 -0.12791 0.11808 -0.00626 + 19 4PY -0.09986 -0.12560 -0.10470 -0.00848 -0.25634 + 20 4PZ -0.13537 -0.00098 -0.11291 0.05432 -0.10640 + 21 5PX 0.08816 -0.00918 0.27889 -0.69132 -0.09525 + 22 5PY -0.21211 0.25803 -0.12341 -0.31991 0.35687 + 23 5PZ -0.06587 -0.23177 0.42249 0.06190 0.27667 + 24 6D 0 0.04526 0.09230 -0.06240 0.06843 0.04930 + 25 6D+1 -0.04748 -0.03134 0.01297 0.00703 0.07464 + 26 6D-1 0.00577 -0.06186 0.00431 0.08587 -0.08346 + 27 6D+2 -0.02638 -0.03026 0.04622 0.00154 0.07590 + 28 6D-2 -0.09340 0.00510 -0.09144 -0.00942 0.05027 + 29 3 H 1S -0.04944 0.08855 0.04923 -0.43584 -0.19926 + 30 2S -0.05110 0.12648 -0.07735 -0.34318 -0.25939 + 31 3PX 0.24404 -0.44124 -0.38234 0.09226 -0.03245 + 32 3PY 0.46757 0.20438 0.47093 -0.42909 0.45240 + 33 3PZ -0.43929 0.48450 0.37706 0.37271 -0.17815 + 34 4 H 1S 0.04944 0.08855 -0.04923 -0.43584 -0.19926 + 35 2S 0.05110 0.12648 0.07735 -0.34318 -0.25939 + 36 3PX 0.24404 0.44124 -0.38234 -0.09226 0.03245 + 37 3PY 0.46757 -0.20438 0.47093 0.42909 -0.45240 + 38 3PZ 0.43929 0.48450 -0.37706 0.37271 -0.17815 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 2.00480 2.42532 2.42807 2.75038 2.77311 + 1 1 O 1S -0.02511 -0.01581 -0.02054 0.01141 -0.02047 + 2 2S -1.19062 0.11889 0.65201 -0.10318 0.13035 + 3 3S 2.65806 0.53477 -0.24888 -0.01387 0.17128 + 4 4PX 0.14536 0.45402 0.39459 -0.10897 0.02878 + 5 4PY 0.09427 0.23284 0.02817 0.07135 -0.18802 + 6 4PZ 0.13887 0.26876 0.28605 -0.03301 0.03292 + 7 5PX 0.29652 0.01049 0.06684 0.10323 0.15401 + 8 5PY -1.03379 -0.10083 0.33421 0.05739 0.19985 + 9 5PZ 0.14242 0.10351 -0.02886 0.03028 0.10029 + 10 6D 0 0.08072 -0.01650 -0.00635 -0.26923 0.29204 + 11 6D+1 -0.12619 -0.08711 -0.06545 0.03363 -0.23026 + 12 6D-1 -0.00097 0.03835 -0.03971 0.53848 0.37376 + 13 6D+2 0.04046 -0.11116 -0.04394 -0.27186 0.38502 + 14 6D-2 -0.02937 -0.03311 -0.02329 -0.08824 -0.08406 + 15 2 O 1S 0.02511 -0.01581 0.02054 0.01141 -0.02047 + 16 2S 1.19062 0.11889 -0.65201 -0.10318 0.13035 + 17 3S -2.65806 0.53477 0.24888 -0.01387 0.17128 + 18 4PX 0.14536 -0.45402 0.39459 0.10897 -0.02878 + 19 4PY 0.09427 -0.23284 0.02817 -0.07135 0.18802 + 20 4PZ -0.13887 0.26876 -0.28605 -0.03301 0.03292 + 21 5PX 0.29652 -0.01049 0.06684 -0.10323 -0.15401 + 22 5PY -1.03379 0.10083 0.33421 -0.05739 -0.19985 + 23 5PZ -0.14242 0.10351 0.02886 0.03028 0.10029 + 24 6D 0 -0.08072 -0.01650 0.00635 -0.26923 0.29204 + 25 6D+1 -0.12619 0.08711 -0.06545 -0.03363 0.23026 + 26 6D-1 -0.00097 -0.03835 -0.03971 -0.53848 -0.37376 + 27 6D+2 -0.04046 -0.11116 0.04394 -0.27186 0.38502 + 28 6D-2 0.02937 -0.03311 0.02329 -0.08824 -0.08406 + 29 3 H 1S -0.59014 -0.36063 -0.21597 0.00740 -0.18096 + 30 2S -0.15295 -0.23534 -0.26718 0.03458 -0.07308 + 31 3PX 0.24144 0.73476 0.69236 -0.08073 0.15862 + 32 3PY 0.18118 0.23877 0.13560 -0.27068 -0.09208 + 33 3PZ 0.23573 0.43596 0.49854 -0.05294 0.07146 + 34 4 H 1S 0.59014 -0.36063 0.21597 0.00740 -0.18096 + 35 2S 0.15295 -0.23534 0.26718 0.03458 -0.07308 + 36 3PX 0.24144 -0.73476 0.69236 0.08073 -0.15862 + 37 3PY 0.18118 -0.23877 0.13560 0.27068 0.09208 + 38 3PZ -0.23573 0.43596 -0.49854 -0.05294 0.07146 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 2.87951 3.23972 3.29272 3.45024 3.53918 + 1 1 O 1S 0.00111 0.00202 -0.00290 0.00373 0.00161 + 2 2S -0.01207 0.00199 -0.01841 0.08014 0.10060 + 3 3S -0.02049 -0.05656 0.10018 -0.18542 -0.10585 + 4 4PX 0.01778 -0.01017 0.02105 0.03211 0.03799 + 5 4PY 0.00385 -0.00375 0.00277 0.00038 -0.05388 + 6 4PZ -0.03966 -0.02194 -0.00333 0.06196 0.01534 + 7 5PX 0.08823 -0.14186 -0.04661 -0.03694 -0.22715 + 8 5PY 0.24382 -0.00300 -0.02323 0.18473 0.14871 + 9 5PZ 0.14168 0.09998 0.17939 -0.19566 -0.06368 + 10 6D 0 0.07402 0.57963 0.58782 -0.00203 0.02968 + 11 6D+1 -0.12555 0.26448 0.30131 -0.10663 -0.15667 + 12 6D-1 -0.13758 0.08435 0.03825 0.74517 0.10956 + 13 6D+2 -0.05644 -0.36515 -0.34428 -0.03177 -0.09630 + 14 6D-2 0.66122 -0.02669 -0.03447 0.13753 0.74824 + 15 2 O 1S -0.00111 0.00202 0.00290 -0.00373 0.00161 + 16 2S 0.01207 0.00199 0.01841 -0.08014 0.10060 + 17 3S 0.02049 -0.05656 -0.10018 0.18542 -0.10585 + 18 4PX 0.01778 0.01017 0.02105 0.03211 -0.03799 + 19 4PY 0.00385 0.00375 0.00277 0.00038 0.05388 + 20 4PZ 0.03966 -0.02194 0.00333 -0.06196 0.01534 + 21 5PX 0.08823 0.14186 -0.04661 -0.03694 0.22715 + 22 5PY 0.24382 0.00300 -0.02323 0.18473 -0.14871 + 23 5PZ -0.14168 0.09998 -0.17939 0.19566 -0.06368 + 24 6D 0 -0.07402 0.57963 -0.58782 0.00203 0.02968 + 25 6D+1 -0.12555 -0.26448 0.30131 -0.10663 0.15667 + 26 6D-1 -0.13758 -0.08435 0.03825 0.74517 -0.10956 + 27 6D+2 0.05644 -0.36515 0.34428 0.03177 -0.09630 + 28 6D-2 -0.66122 -0.02669 0.03447 -0.13753 0.74824 + 29 3 H 1S -0.11172 0.05833 -0.05898 0.04406 0.12701 + 30 2S -0.05228 0.01112 -0.01087 -0.02005 0.00000 + 31 3PX 0.07229 0.17945 0.24488 0.06566 0.04197 + 32 3PY -0.32186 -0.01696 0.00748 -0.20664 -0.30524 + 33 3PZ 0.05765 -0.35252 -0.28657 0.05695 0.03400 + 34 4 H 1S 0.11172 0.05833 0.05898 -0.04406 0.12701 + 35 2S 0.05228 0.01112 0.01087 0.02005 0.00000 + 36 3PX 0.07229 -0.17945 0.24488 0.06566 -0.04197 + 37 3PY -0.32186 0.01696 0.00748 -0.20664 0.30524 + 38 3PZ -0.05765 -0.35252 0.28657 -0.05695 0.03400 + 36 37 38 + V V V + Eigenvalues -- 3.89356 3.94246 4.23636 + 1 1 O 1S -0.06028 0.03243 0.01536 + 2 2S -0.54387 0.13218 0.32859 + 3 3S 2.13337 -1.08946 -0.32782 + 4 4PX 0.17705 -0.24251 0.13260 + 5 4PY 0.02161 -0.06742 0.04933 + 6 4PZ 0.12870 -0.15377 0.09766 + 7 5PX 0.51616 -0.66635 0.34818 + 8 5PY -0.71552 -0.12994 0.76258 + 9 5PZ 0.40257 -0.38798 0.25697 + 10 6D 0 -0.42069 0.08985 0.29499 + 11 6D+1 0.67377 -0.73036 0.34812 + 12 6D-1 0.06303 -0.16316 0.06206 + 13 6D+2 -0.13746 -0.41174 0.80009 + 14 6D-2 0.18824 -0.18403 0.12894 + 15 2 O 1S 0.06028 0.03243 -0.01536 + 16 2S 0.54387 0.13218 -0.32859 + 17 3S -2.13337 -1.08946 0.32782 + 18 4PX 0.17705 0.24251 0.13260 + 19 4PY 0.02161 0.06742 0.04933 + 20 4PZ -0.12870 -0.15377 -0.09766 + 21 5PX 0.51616 0.66635 0.34818 + 22 5PY -0.71552 0.12994 0.76258 + 23 5PZ -0.40257 -0.38798 -0.25697 + 24 6D 0 0.42069 0.08985 -0.29499 + 25 6D+1 0.67377 0.73036 0.34812 + 26 6D-1 0.06303 0.16316 0.06206 + 27 6D+2 0.13746 -0.41174 -0.80009 + 28 6D-2 -0.18824 -0.18403 -0.12894 + 29 3 H 1S -1.04570 1.16548 -0.62130 + 30 2S -0.13202 0.17935 -0.21086 + 31 3PX 0.47920 -0.64399 0.40341 + 32 3PY 0.15969 -0.13140 0.07205 + 33 3PZ 0.34658 -0.40644 0.28211 + 34 4 H 1S 1.04570 1.16548 0.62130 + 35 2S 0.13202 0.17935 0.21086 + 36 3PX 0.47920 0.64399 0.40341 + 37 3PY 0.15969 0.13140 0.07205 + 38 3PZ -0.34658 -0.40644 -0.28211 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04418 + 2 2S -0.09240 0.23287 + 3 3S -0.12115 0.25390 0.30396 + 4 4PX 0.01563 -0.03059 -0.10882 0.34177 + 5 4PY -0.01528 0.03696 0.05591 -0.02507 0.19878 + 6 4PZ 0.01130 -0.02559 -0.07090 -0.06146 -0.01355 + 7 5PX 0.01636 -0.03600 -0.08213 0.21729 -0.02999 + 8 5PY -0.00914 0.02631 0.04264 -0.02779 0.12764 + 9 5PZ 0.01091 -0.02684 -0.05264 -0.07066 -0.01971 + 10 6D 0 0.00057 -0.00056 0.00002 -0.00479 0.00730 + 11 6D+1 0.00016 -0.00034 -0.00325 0.00667 -0.00058 + 12 6D-1 -0.00029 0.00081 0.00123 0.00130 0.00336 + 13 6D+2 0.00084 -0.00050 -0.00172 0.00772 0.01223 + 14 6D-2 -0.00068 0.00162 0.00255 -0.00404 0.00353 + 15 2 O 1S -0.00121 0.00390 0.01094 0.00193 0.01285 + 16 2S 0.00390 -0.01178 -0.02465 -0.00360 -0.02294 + 17 3S 0.01094 -0.02465 -0.03708 -0.01502 -0.01598 + 18 4PX -0.00193 0.00360 0.01502 -0.02735 0.00858 + 19 4PY -0.01285 0.02294 0.01598 0.00858 -0.18355 + 20 4PZ -0.00201 0.00377 0.01537 0.00158 0.00146 + 21 5PX -0.00118 0.00254 0.01274 -0.02673 0.01685 + 22 5PY -0.00240 0.00360 -0.00177 0.00900 -0.11928 + 23 5PZ -0.00291 0.00576 0.01616 0.00157 -0.00709 + 24 6D 0 0.00130 -0.00263 -0.00209 -0.00055 0.00683 + 25 6D+1 -0.00004 0.00011 0.00012 -0.00084 0.00009 + 26 6D-1 -0.00005 -0.00002 -0.00090 -0.00107 -0.00325 + 27 6D+2 0.00245 -0.00496 -0.00498 0.00102 0.01142 + 28 6D-2 0.00057 -0.00107 -0.00252 0.00685 0.00256 + 29 3 H 1S -0.02294 0.05030 -0.00905 0.17809 0.03163 + 30 2S 0.00235 -0.00360 -0.01247 0.02389 0.01825 + 31 3PX 0.00608 -0.01201 -0.00690 -0.01077 -0.00633 + 32 3PY 0.00019 -0.00025 0.00224 -0.00701 0.00496 + 33 3PZ 0.00425 -0.00855 -0.00501 -0.02029 -0.00369 + 34 4 H 1S 0.00451 -0.00956 -0.01592 0.02929 0.02636 + 35 2S -0.00062 0.00277 0.00544 -0.00059 0.02144 + 36 3PX 0.00045 -0.00087 -0.00087 0.00023 0.00423 + 37 3PY -0.00005 0.00010 0.00029 -0.00263 -0.00458 + 38 3PZ -0.00055 0.00109 0.00244 -0.00189 -0.00188 + 6 7 8 9 10 + 6 4PZ 0.39386 + 7 5PX -0.07120 0.14360 + 8 5PY -0.02017 -0.02561 0.08340 + 9 5PZ 0.27555 -0.06530 -0.01951 0.19669 + 10 6D 0 0.00689 -0.00398 0.00449 0.00473 0.00046 + 11 6D+1 0.00802 0.00337 -0.00093 0.00490 0.00006 + 12 6D-1 -0.00453 0.00090 0.00222 -0.00318 0.00003 + 13 6D+2 0.00009 0.00395 0.00727 -0.00133 0.00043 + 14 6D-2 0.00147 -0.00275 0.00231 0.00115 0.00018 + 15 2 O 1S -0.00201 0.00118 0.00240 -0.00291 0.00130 + 16 2S 0.00377 -0.00254 -0.00360 0.00576 -0.00263 + 17 3S 0.01537 -0.01274 0.00177 0.01616 -0.00209 + 18 4PX -0.00158 -0.02673 0.00900 -0.00157 0.00055 + 19 4PY -0.00146 0.01685 -0.11928 0.00709 -0.00683 + 20 4PZ -0.03577 0.00538 0.00310 -0.03702 -0.00026 + 21 5PX -0.00538 -0.02286 0.01450 -0.00472 0.00065 + 22 5PY -0.00310 0.01450 -0.07769 0.00298 -0.00440 + 23 5PZ -0.03702 0.00472 -0.00298 -0.03381 -0.00061 + 24 6D 0 -0.00026 -0.00065 0.00440 -0.00061 0.00029 + 25 6D+1 0.00127 -0.00090 0.00003 0.00117 0.00003 + 26 6D-1 0.00757 -0.00113 -0.00231 0.00527 0.00003 + 27 6D+2 -0.00002 0.00045 0.00720 -0.00053 0.00045 + 28 6D-2 -0.00137 0.00407 0.00150 -0.00171 0.00001 + 29 3 H 1S 0.11918 0.09153 0.00855 0.06111 0.00124 + 30 2S 0.02217 0.01134 0.01001 0.01225 0.00085 + 31 3PX -0.02090 -0.00324 -0.00288 -0.01238 -0.00040 + 32 3PY -0.00397 -0.00412 0.00357 -0.00226 0.00018 + 33 3PZ 0.00699 -0.01211 -0.00179 0.00722 0.00022 + 34 4 H 1S -0.02680 0.02493 0.01935 -0.02531 -0.00022 + 35 2S -0.00992 -0.00019 0.01400 -0.00865 0.00063 + 36 3PX -0.00313 0.00062 0.00347 -0.00296 0.00000 + 37 3PY 0.00141 -0.00119 -0.00285 0.00134 -0.00013 + 38 3PZ -0.00072 -0.00151 -0.00144 -0.00052 0.00002 + 11 12 13 14 15 + 11 6D+1 0.00036 + 12 6D-1 -0.00006 0.00027 + 13 6D+2 0.00020 0.00022 0.00109 + 14 6D-2 -0.00005 0.00005 0.00014 0.00026 + 15 2 O 1S 0.00004 0.00005 0.00245 0.00057 1.04418 + 16 2S -0.00011 0.00002 -0.00496 -0.00107 -0.09240 + 17 3S -0.00012 0.00090 -0.00498 -0.00252 -0.12115 + 18 4PX -0.00084 -0.00107 -0.00102 -0.00685 -0.01563 + 19 4PY 0.00009 -0.00325 -0.01142 -0.00256 0.01528 + 20 4PZ -0.00127 -0.00757 -0.00002 -0.00137 0.01130 + 21 5PX -0.00090 -0.00113 -0.00045 -0.00407 -0.01636 + 22 5PY 0.00003 -0.00231 -0.00720 -0.00150 0.00914 + 23 5PZ -0.00117 -0.00527 -0.00053 -0.00171 0.01091 + 24 6D 0 -0.00003 -0.00003 0.00045 0.00001 0.00057 + 25 6D+1 0.00002 0.00015 -0.00002 -0.00013 -0.00016 + 26 6D-1 0.00015 -0.00024 -0.00019 -0.00005 0.00029 + 27 6D+2 0.00002 0.00019 0.00083 0.00033 0.00084 + 28 6D-2 0.00013 0.00005 0.00033 -0.00013 -0.00068 + 29 3 H 1S 0.00753 0.00013 0.00744 -0.00041 0.00451 + 30 2S 0.00114 0.00030 0.00199 0.00006 -0.00062 + 31 3PX -0.00083 0.00005 -0.00075 -0.00008 -0.00045 + 32 3PY -0.00026 0.00014 0.00011 0.00021 0.00005 + 33 3PZ -0.00036 -0.00019 -0.00070 0.00012 -0.00055 + 34 4 H 1S -0.00006 -0.00167 0.00178 0.00381 -0.02294 + 35 2S -0.00024 0.00001 0.00136 0.00086 0.00235 + 36 3PX -0.00009 -0.00033 0.00009 0.00029 -0.00608 + 37 3PY -0.00004 -0.00018 -0.00036 0.00011 -0.00019 + 38 3PZ -0.00007 -0.00016 -0.00008 -0.00044 0.00425 + 16 17 18 19 20 + 16 2S 0.23287 + 17 3S 0.25390 0.30396 + 18 4PX 0.03059 0.10882 0.34177 + 19 4PY -0.03696 -0.05591 -0.02507 0.19878 + 20 4PZ -0.02559 -0.07090 0.06146 0.01355 0.39386 + 21 5PX 0.03600 0.08213 0.21729 -0.02999 0.07120 + 22 5PY -0.02631 -0.04264 -0.02779 0.12764 0.02017 + 23 5PZ -0.02684 -0.05264 0.07066 0.01971 0.27555 + 24 6D 0 -0.00056 0.00002 0.00479 -0.00730 0.00689 + 25 6D+1 0.00034 0.00325 0.00667 -0.00058 -0.00802 + 26 6D-1 -0.00081 -0.00123 0.00130 0.00336 0.00453 + 27 6D+2 -0.00050 -0.00172 -0.00772 -0.01223 0.00009 + 28 6D-2 0.00162 0.00255 0.00404 -0.00353 0.00147 + 29 3 H 1S -0.00956 -0.01592 -0.02929 -0.02636 -0.02680 + 30 2S 0.00277 0.00544 0.00059 -0.02144 -0.00992 + 31 3PX 0.00087 0.00087 0.00023 0.00423 0.00313 + 32 3PY -0.00010 -0.00029 -0.00263 -0.00458 -0.00141 + 33 3PZ 0.00109 0.00244 0.00189 0.00188 -0.00072 + 34 4 H 1S 0.05030 -0.00905 -0.17809 -0.03163 0.11918 + 35 2S -0.00360 -0.01247 -0.02389 -0.01825 0.02217 + 36 3PX 0.01201 0.00690 -0.01077 -0.00633 0.02090 + 37 3PY 0.00025 -0.00224 -0.00701 0.00496 0.00397 + 38 3PZ -0.00855 -0.00501 0.02029 0.00369 0.00699 + 21 22 23 24 25 + 21 5PX 0.14360 + 22 5PY -0.02561 0.08340 + 23 5PZ 0.06530 0.01951 0.19669 + 24 6D 0 0.00398 -0.00449 0.00473 0.00046 + 25 6D+1 0.00337 -0.00093 -0.00490 -0.00006 0.00036 + 26 6D-1 0.00090 0.00222 0.00318 -0.00003 -0.00006 + 27 6D+2 -0.00395 -0.00727 -0.00133 0.00043 -0.00020 + 28 6D-2 0.00275 -0.00231 0.00115 0.00018 0.00005 + 29 3 H 1S -0.02493 -0.01935 -0.02531 -0.00022 0.00006 + 30 2S 0.00019 -0.01400 -0.00865 0.00063 0.00024 + 31 3PX 0.00062 0.00347 0.00296 0.00000 -0.00009 + 32 3PY -0.00119 -0.00285 -0.00134 0.00013 -0.00004 + 33 3PZ 0.00151 0.00144 -0.00052 0.00002 0.00007 + 34 4 H 1S -0.09153 -0.00855 0.06111 0.00124 -0.00753 + 35 2S -0.01134 -0.01001 0.01225 0.00085 -0.00114 + 36 3PX -0.00324 -0.00288 0.01238 0.00040 -0.00083 + 37 3PY -0.00412 0.00357 0.00226 -0.00018 -0.00026 + 38 3PZ 0.01211 0.00179 0.00722 0.00022 0.00036 + 26 27 28 29 30 + 26 6D-1 0.00027 + 27 6D+2 -0.00022 0.00109 + 28 6D-2 -0.00005 0.00014 0.00026 + 29 3 H 1S 0.00167 0.00178 0.00381 0.18907 + 30 2S -0.00001 0.00136 0.00086 0.02775 0.00611 + 31 3PX -0.00033 -0.00009 -0.00029 -0.02103 -0.00308 + 32 3PY -0.00018 0.00036 -0.00011 -0.00507 -0.00036 + 33 3PZ 0.00016 -0.00008 -0.00044 -0.01349 -0.00160 + 34 4 H 1S -0.00013 0.00744 -0.00041 0.01266 0.00099 + 35 2S -0.00030 0.00199 0.00006 0.00099 0.00091 + 36 3PX 0.00005 0.00075 0.00008 -0.00081 0.00002 + 37 3PY 0.00014 -0.00011 -0.00021 -0.00188 -0.00079 + 38 3PZ 0.00019 -0.00070 0.00012 -0.00251 -0.00058 + 31 32 33 34 35 + 31 3PX 0.00287 + 32 3PY 0.00048 0.00036 + 33 3PZ 0.00121 0.00034 0.00175 + 34 4 H 1S 0.00081 0.00188 -0.00251 0.18907 + 35 2S -0.00002 0.00079 -0.00058 0.02775 0.00611 + 36 3PX 0.00019 0.00021 -0.00012 0.02103 0.00308 + 37 3PY 0.00021 -0.00001 0.00024 0.00507 0.00036 + 38 3PZ 0.00012 -0.00024 0.00014 -0.01349 -0.00160 + 36 37 38 + 36 3PX 0.00287 + 37 3PY 0.00048 0.00036 + 38 3PZ -0.00121 -0.00034 0.00175 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04418 + 2 2S -0.09240 0.23287 + 3 3S -0.12115 0.25390 0.30396 + 4 4PX 0.01563 -0.03059 -0.10882 0.34177 + 5 4PY -0.01528 0.03696 0.05591 -0.02507 0.19878 + 6 4PZ 0.01130 -0.02559 -0.07090 -0.06146 -0.01355 + 7 5PX 0.01636 -0.03600 -0.08213 0.21729 -0.02999 + 8 5PY -0.00914 0.02631 0.04264 -0.02779 0.12764 + 9 5PZ 0.01091 -0.02684 -0.05264 -0.07066 -0.01971 + 10 6D 0 0.00057 -0.00056 0.00002 -0.00479 0.00730 + 11 6D+1 0.00016 -0.00034 -0.00325 0.00667 -0.00058 + 12 6D-1 -0.00029 0.00081 0.00123 0.00130 0.00336 + 13 6D+2 0.00084 -0.00050 -0.00172 0.00772 0.01223 + 14 6D-2 -0.00068 0.00162 0.00255 -0.00404 0.00353 + 15 2 O 1S -0.00121 0.00390 0.01094 0.00193 0.01285 + 16 2S 0.00390 -0.01178 -0.02465 -0.00360 -0.02294 + 17 3S 0.01094 -0.02465 -0.03708 -0.01502 -0.01598 + 18 4PX -0.00193 0.00360 0.01502 -0.02735 0.00858 + 19 4PY -0.01285 0.02294 0.01598 0.00858 -0.18355 + 20 4PZ -0.00201 0.00377 0.01537 0.00158 0.00146 + 21 5PX -0.00118 0.00254 0.01274 -0.02673 0.01685 + 22 5PY -0.00240 0.00360 -0.00177 0.00900 -0.11928 + 23 5PZ -0.00291 0.00576 0.01616 0.00157 -0.00709 + 24 6D 0 0.00130 -0.00263 -0.00209 -0.00055 0.00683 + 25 6D+1 -0.00004 0.00011 0.00012 -0.00084 0.00009 + 26 6D-1 -0.00005 -0.00002 -0.00090 -0.00107 -0.00325 + 27 6D+2 0.00245 -0.00496 -0.00498 0.00102 0.01142 + 28 6D-2 0.00057 -0.00107 -0.00252 0.00685 0.00256 + 29 3 H 1S -0.02294 0.05030 -0.00905 0.17809 0.03163 + 30 2S 0.00235 -0.00360 -0.01247 0.02389 0.01825 + 31 3PX 0.00608 -0.01201 -0.00690 -0.01077 -0.00633 + 32 3PY 0.00019 -0.00025 0.00224 -0.00701 0.00496 + 33 3PZ 0.00425 -0.00855 -0.00501 -0.02029 -0.00369 + 34 4 H 1S 0.00451 -0.00956 -0.01592 0.02929 0.02636 + 35 2S -0.00062 0.00277 0.00544 -0.00059 0.02144 + 36 3PX 0.00045 -0.00087 -0.00087 0.00023 0.00423 + 37 3PY -0.00005 0.00010 0.00029 -0.00263 -0.00458 + 38 3PZ -0.00055 0.00109 0.00244 -0.00189 -0.00188 + 6 7 8 9 10 + 6 4PZ 0.39386 + 7 5PX -0.07120 0.14360 + 8 5PY -0.02017 -0.02561 0.08340 + 9 5PZ 0.27555 -0.06530 -0.01951 0.19669 + 10 6D 0 0.00689 -0.00398 0.00449 0.00473 0.00046 + 11 6D+1 0.00802 0.00337 -0.00093 0.00490 0.00006 + 12 6D-1 -0.00453 0.00090 0.00222 -0.00318 0.00003 + 13 6D+2 0.00009 0.00395 0.00727 -0.00133 0.00043 + 14 6D-2 0.00147 -0.00275 0.00231 0.00115 0.00018 + 15 2 O 1S -0.00201 0.00118 0.00240 -0.00291 0.00130 + 16 2S 0.00377 -0.00254 -0.00360 0.00576 -0.00263 + 17 3S 0.01537 -0.01274 0.00177 0.01616 -0.00209 + 18 4PX -0.00158 -0.02673 0.00900 -0.00157 0.00055 + 19 4PY -0.00146 0.01685 -0.11928 0.00709 -0.00683 + 20 4PZ -0.03577 0.00538 0.00310 -0.03702 -0.00026 + 21 5PX -0.00538 -0.02286 0.01450 -0.00472 0.00065 + 22 5PY -0.00310 0.01450 -0.07769 0.00298 -0.00440 + 23 5PZ -0.03702 0.00472 -0.00298 -0.03381 -0.00061 + 24 6D 0 -0.00026 -0.00065 0.00440 -0.00061 0.00029 + 25 6D+1 0.00127 -0.00090 0.00003 0.00117 0.00003 + 26 6D-1 0.00757 -0.00113 -0.00231 0.00527 0.00003 + 27 6D+2 -0.00002 0.00045 0.00720 -0.00053 0.00045 + 28 6D-2 -0.00137 0.00407 0.00150 -0.00171 0.00001 + 29 3 H 1S 0.11918 0.09153 0.00855 0.06111 0.00124 + 30 2S 0.02217 0.01134 0.01001 0.01225 0.00085 + 31 3PX -0.02090 -0.00324 -0.00288 -0.01238 -0.00040 + 32 3PY -0.00397 -0.00412 0.00357 -0.00226 0.00018 + 33 3PZ 0.00699 -0.01211 -0.00179 0.00722 0.00022 + 34 4 H 1S -0.02680 0.02493 0.01935 -0.02531 -0.00022 + 35 2S -0.00992 -0.00019 0.01400 -0.00865 0.00063 + 36 3PX -0.00313 0.00062 0.00347 -0.00296 0.00000 + 37 3PY 0.00141 -0.00119 -0.00285 0.00134 -0.00013 + 38 3PZ -0.00072 -0.00151 -0.00144 -0.00052 0.00002 + 11 12 13 14 15 + 11 6D+1 0.00036 + 12 6D-1 -0.00006 0.00027 + 13 6D+2 0.00020 0.00022 0.00109 + 14 6D-2 -0.00005 0.00005 0.00014 0.00026 + 15 2 O 1S 0.00004 0.00005 0.00245 0.00057 1.04418 + 16 2S -0.00011 0.00002 -0.00496 -0.00107 -0.09240 + 17 3S -0.00012 0.00090 -0.00498 -0.00252 -0.12115 + 18 4PX -0.00084 -0.00107 -0.00102 -0.00685 -0.01563 + 19 4PY 0.00009 -0.00325 -0.01142 -0.00256 0.01528 + 20 4PZ -0.00127 -0.00757 -0.00002 -0.00137 0.01130 + 21 5PX -0.00090 -0.00113 -0.00045 -0.00407 -0.01636 + 22 5PY 0.00003 -0.00231 -0.00720 -0.00150 0.00914 + 23 5PZ -0.00117 -0.00527 -0.00053 -0.00171 0.01091 + 24 6D 0 -0.00003 -0.00003 0.00045 0.00001 0.00057 + 25 6D+1 0.00002 0.00015 -0.00002 -0.00013 -0.00016 + 26 6D-1 0.00015 -0.00024 -0.00019 -0.00005 0.00029 + 27 6D+2 0.00002 0.00019 0.00083 0.00033 0.00084 + 28 6D-2 0.00013 0.00005 0.00033 -0.00013 -0.00068 + 29 3 H 1S 0.00753 0.00013 0.00744 -0.00041 0.00451 + 30 2S 0.00114 0.00030 0.00199 0.00006 -0.00062 + 31 3PX -0.00083 0.00005 -0.00075 -0.00008 -0.00045 + 32 3PY -0.00026 0.00014 0.00011 0.00021 0.00005 + 33 3PZ -0.00036 -0.00019 -0.00070 0.00012 -0.00055 + 34 4 H 1S -0.00006 -0.00167 0.00178 0.00381 -0.02294 + 35 2S -0.00024 0.00001 0.00136 0.00086 0.00235 + 36 3PX -0.00009 -0.00033 0.00009 0.00029 -0.00608 + 37 3PY -0.00004 -0.00018 -0.00036 0.00011 -0.00019 + 38 3PZ -0.00007 -0.00016 -0.00008 -0.00044 0.00425 + 16 17 18 19 20 + 16 2S 0.23287 + 17 3S 0.25390 0.30396 + 18 4PX 0.03059 0.10882 0.34177 + 19 4PY -0.03696 -0.05591 -0.02507 0.19878 + 20 4PZ -0.02559 -0.07090 0.06146 0.01355 0.39386 + 21 5PX 0.03600 0.08213 0.21729 -0.02999 0.07120 + 22 5PY -0.02631 -0.04264 -0.02779 0.12764 0.02017 + 23 5PZ -0.02684 -0.05264 0.07066 0.01971 0.27555 + 24 6D 0 -0.00056 0.00002 0.00479 -0.00730 0.00689 + 25 6D+1 0.00034 0.00325 0.00667 -0.00058 -0.00802 + 26 6D-1 -0.00081 -0.00123 0.00130 0.00336 0.00453 + 27 6D+2 -0.00050 -0.00172 -0.00772 -0.01223 0.00009 + 28 6D-2 0.00162 0.00255 0.00404 -0.00353 0.00147 + 29 3 H 1S -0.00956 -0.01592 -0.02929 -0.02636 -0.02680 + 30 2S 0.00277 0.00544 0.00059 -0.02144 -0.00992 + 31 3PX 0.00087 0.00087 0.00023 0.00423 0.00313 + 32 3PY -0.00010 -0.00029 -0.00263 -0.00458 -0.00141 + 33 3PZ 0.00109 0.00244 0.00189 0.00188 -0.00072 + 34 4 H 1S 0.05030 -0.00905 -0.17809 -0.03163 0.11918 + 35 2S -0.00360 -0.01247 -0.02389 -0.01825 0.02217 + 36 3PX 0.01201 0.00690 -0.01077 -0.00633 0.02090 + 37 3PY 0.00025 -0.00224 -0.00701 0.00496 0.00397 + 38 3PZ -0.00855 -0.00501 0.02029 0.00369 0.00699 + 21 22 23 24 25 + 21 5PX 0.14360 + 22 5PY -0.02561 0.08340 + 23 5PZ 0.06530 0.01951 0.19669 + 24 6D 0 0.00398 -0.00449 0.00473 0.00046 + 25 6D+1 0.00337 -0.00093 -0.00490 -0.00006 0.00036 + 26 6D-1 0.00090 0.00222 0.00318 -0.00003 -0.00006 + 27 6D+2 -0.00395 -0.00727 -0.00133 0.00043 -0.00020 + 28 6D-2 0.00275 -0.00231 0.00115 0.00018 0.00005 + 29 3 H 1S -0.02493 -0.01935 -0.02531 -0.00022 0.00006 + 30 2S 0.00019 -0.01400 -0.00865 0.00063 0.00024 + 31 3PX 0.00062 0.00347 0.00296 0.00000 -0.00009 + 32 3PY -0.00119 -0.00285 -0.00134 0.00013 -0.00004 + 33 3PZ 0.00151 0.00144 -0.00052 0.00002 0.00007 + 34 4 H 1S -0.09153 -0.00855 0.06111 0.00124 -0.00753 + 35 2S -0.01134 -0.01001 0.01225 0.00085 -0.00114 + 36 3PX -0.00324 -0.00288 0.01238 0.00040 -0.00083 + 37 3PY -0.00412 0.00357 0.00226 -0.00018 -0.00026 + 38 3PZ 0.01211 0.00179 0.00722 0.00022 0.00036 + 26 27 28 29 30 + 26 6D-1 0.00027 + 27 6D+2 -0.00022 0.00109 + 28 6D-2 -0.00005 0.00014 0.00026 + 29 3 H 1S 0.00167 0.00178 0.00381 0.18907 + 30 2S -0.00001 0.00136 0.00086 0.02775 0.00611 + 31 3PX -0.00033 -0.00009 -0.00029 -0.02103 -0.00308 + 32 3PY -0.00018 0.00036 -0.00011 -0.00507 -0.00036 + 33 3PZ 0.00016 -0.00008 -0.00044 -0.01349 -0.00160 + 34 4 H 1S -0.00013 0.00744 -0.00041 0.01266 0.00099 + 35 2S -0.00030 0.00199 0.00006 0.00099 0.00091 + 36 3PX 0.00005 0.00075 0.00008 -0.00081 0.00002 + 37 3PY 0.00014 -0.00011 -0.00021 -0.00188 -0.00079 + 38 3PZ 0.00019 -0.00070 0.00012 -0.00251 -0.00058 + 31 32 33 34 35 + 31 3PX 0.00287 + 32 3PY 0.00048 0.00036 + 33 3PZ 0.00121 0.00034 0.00175 + 34 4 H 1S 0.00081 0.00188 -0.00251 0.18907 + 35 2S -0.00002 0.00079 -0.00058 0.02775 0.00611 + 36 3PX 0.00019 0.00021 -0.00012 0.02103 0.00308 + 37 3PY 0.00021 -0.00001 0.00024 0.00507 0.00036 + 38 3PZ 0.00012 -0.00024 0.00014 -0.01349 -0.00160 + 36 37 38 + 36 3PX 0.00287 + 37 3PY 0.00048 0.00036 + 38 3PZ -0.00121 -0.00034 0.00175 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08837 + 2 2S -0.04161 0.46574 + 3 3S -0.04454 0.40229 0.60791 + 4 4PX 0.00000 0.00000 0.00000 0.68354 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39757 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.21784 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.12797 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00046 0.00000 -0.00004 + 16 2S 0.00000 -0.00064 -0.00703 0.00000 0.00224 + 17 3S 0.00046 -0.00703 -0.02400 0.00000 0.00432 + 18 4PX 0.00000 0.00000 0.00000 -0.00064 0.00000 + 19 4PY -0.00004 0.00224 0.00432 0.00000 0.03040 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00510 0.00000 + 22 5PY -0.00031 0.00248 -0.00181 0.00000 0.05258 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00021 0.00021 0.00000 0.00086 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00001 0.00068 0.00087 0.00000 0.00249 + 28 6D-2 0.00000 0.00000 0.00000 0.00046 0.00000 + 29 3 H 1S -0.00222 0.02942 -0.00888 0.08077 0.00319 + 30 2S 0.00030 -0.00253 -0.01607 0.00416 0.00070 + 31 3PX -0.00101 0.00871 0.00439 0.00410 0.00107 + 32 3PY -0.00001 0.00004 -0.00032 0.00118 0.00170 + 33 3PZ -0.00047 0.00416 0.00214 0.01034 0.00042 + 34 4 H 1S 0.00001 -0.00030 -0.00276 -0.00058 -0.00108 + 35 2S -0.00003 0.00071 0.00313 0.00004 -0.00276 + 36 3PX 0.00000 -0.00001 -0.00008 0.00000 -0.00011 + 37 3PY 0.00000 0.00000 0.00005 0.00007 0.00021 + 38 3PZ 0.00000 -0.00001 -0.00014 -0.00002 -0.00003 + 6 7 8 9 10 + 6 4PZ 0.78773 + 7 5PX 0.00000 0.28720 + 8 5PY 0.00000 0.00000 0.16680 + 9 5PZ 0.27625 0.00000 0.00000 0.39338 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00092 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00031 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00248 0.00000 0.00021 + 17 3S 0.00000 0.00000 -0.00181 0.00000 0.00021 + 18 4PX 0.00000 -0.00510 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.05258 0.00000 0.00086 + 20 4PZ -0.00084 0.00000 0.00000 -0.00707 0.00000 + 21 5PX 0.00000 -0.01636 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.05867 0.00000 0.00039 + 23 5PZ -0.00707 0.00000 0.00000 -0.02420 0.00000 + 24 6D 0 0.00000 0.00000 0.00039 0.00000 0.00003 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00051 0.00000 0.00000 0.00121 0.00000 + 27 6D+2 0.00000 0.00000 0.00110 0.00000 0.00007 + 28 6D-2 0.00000 0.00093 0.00000 0.00000 0.00000 + 29 3 H 1S 0.03623 0.09288 0.00193 0.04156 -0.00003 + 30 2S 0.00258 0.00729 0.00143 0.00528 0.00000 + 31 3PX 0.01065 -0.00027 0.00044 0.00571 0.00010 + 32 3PY 0.00045 0.00063 0.00264 0.00023 -0.00001 + 33 3PZ 0.00027 0.00558 0.00018 0.00335 0.00010 + 34 4 H 1S -0.00036 -0.00482 -0.00768 -0.00328 0.00001 + 35 2S -0.00042 0.00006 -0.00843 -0.00170 -0.00002 + 36 3PX -0.00003 0.00001 -0.00077 -0.00021 0.00000 + 37 3PY 0.00002 0.00026 0.00095 0.00020 0.00000 + 38 3PZ 0.00000 -0.00011 -0.00021 -0.00004 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00071 + 12 6D-1 0.00000 0.00054 + 13 6D+2 0.00000 0.00000 0.00218 + 14 6D-2 0.00000 0.00000 0.00000 0.00052 + 15 2 O 1S 0.00000 0.00000 -0.00001 0.00000 2.08837 + 16 2S 0.00000 0.00000 0.00068 0.00000 -0.04161 + 17 3S 0.00000 0.00000 0.00087 0.00000 -0.04454 + 18 4PX 0.00000 0.00000 0.00000 0.00046 0.00000 + 19 4PY 0.00000 0.00000 0.00249 0.00000 0.00000 + 20 4PZ 0.00000 0.00051 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00093 0.00000 + 22 5PY 0.00000 0.00000 0.00110 0.00000 0.00000 + 23 5PZ 0.00000 0.00121 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00005 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00023 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000 + 29 3 H 1S 0.00266 0.00001 0.00187 -0.00005 0.00001 + 30 2S 0.00004 0.00000 0.00005 0.00000 -0.00003 + 31 3PX 0.00029 -0.00001 -0.00002 0.00001 0.00000 + 32 3PY 0.00004 0.00004 -0.00003 0.00010 0.00000 + 33 3PZ -0.00002 0.00000 0.00023 -0.00002 0.00000 + 34 4 H 1S 0.00000 0.00004 -0.00005 0.00014 -0.00222 + 35 2S 0.00000 0.00000 -0.00004 0.00004 0.00030 + 36 3PX 0.00000 0.00001 0.00000 0.00000 -0.00101 + 37 3PY 0.00000 0.00001 0.00001 0.00001 -0.00001 + 38 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00047 + 16 17 18 19 20 + 16 2S 0.46574 + 17 3S 0.40229 0.60791 + 18 4PX 0.00000 0.00000 0.68354 + 19 4PY 0.00000 0.00000 0.00000 0.39757 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.78773 + 21 5PX 0.00000 0.00000 0.21784 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12797 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.27625 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00030 -0.00276 -0.00058 -0.00108 -0.00036 + 30 2S 0.00071 0.00313 0.00004 -0.00276 -0.00042 + 31 3PX -0.00001 -0.00008 0.00000 -0.00011 -0.00003 + 32 3PY 0.00000 0.00005 0.00007 0.00021 0.00002 + 33 3PZ -0.00001 -0.00014 -0.00002 -0.00003 0.00000 + 34 4 H 1S 0.02942 -0.00888 0.08077 0.00319 0.03623 + 35 2S -0.00253 -0.01607 0.00416 0.00070 0.00258 + 36 3PX 0.00871 0.00439 0.00410 0.00107 0.01065 + 37 3PY 0.00004 -0.00032 0.00118 0.00170 0.00045 + 38 3PZ 0.00416 0.00214 0.01034 0.00042 0.00027 + 21 22 23 24 25 + 21 5PX 0.28720 + 22 5PY 0.00000 0.16680 + 23 5PZ 0.00000 0.00000 0.39338 + 24 6D 0 0.00000 0.00000 0.00000 0.00092 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00071 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00482 -0.00768 -0.00328 0.00001 0.00000 + 30 2S 0.00006 -0.00843 -0.00170 -0.00002 0.00000 + 31 3PX 0.00001 -0.00077 -0.00021 0.00000 0.00000 + 32 3PY 0.00026 0.00095 0.00020 0.00000 0.00000 + 33 3PZ -0.00011 -0.00021 -0.00004 0.00000 0.00000 + 34 4 H 1S 0.09288 0.00193 0.04156 -0.00003 0.00266 + 35 2S 0.00729 0.00143 0.00528 0.00000 0.00004 + 36 3PX -0.00027 0.00044 0.00571 0.00010 0.00029 + 37 3PY 0.00063 0.00264 0.00023 -0.00001 0.00004 + 38 3PZ 0.00558 0.00018 0.00335 0.00010 -0.00002 + 26 27 28 29 30 + 26 6D-1 0.00054 + 27 6D+2 0.00000 0.00218 + 28 6D-2 0.00000 0.00000 0.00052 + 29 3 H 1S 0.00004 -0.00005 0.00014 0.37814 + 30 2S 0.00000 -0.00004 0.00004 0.03801 0.01222 + 31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00001 0.00001 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 34 4 H 1S 0.00001 0.00187 -0.00005 0.00018 0.00018 + 35 2S 0.00000 0.00005 0.00000 0.00018 0.00052 + 36 3PX -0.00001 -0.00002 0.00001 -0.00001 0.00000 + 37 3PY 0.00004 -0.00003 0.00010 -0.00002 -0.00009 + 38 3PZ 0.00000 0.00023 -0.00002 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00573 + 32 3PY 0.00000 0.00073 + 33 3PZ 0.00000 0.00000 0.00350 + 34 4 H 1S -0.00001 -0.00002 0.00000 0.37814 + 35 2S 0.00000 -0.00009 0.00000 0.03801 0.01222 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00573 + 37 3PY 0.00000 0.00073 + 38 3PZ 0.00000 0.00000 0.00350 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99888 0.99944 0.99944 0.00000 + 2 2S 0.86455 0.43227 0.43227 0.00000 + 3 3S 0.92017 0.46008 0.46008 0.00000 + 4 4PX 0.99615 0.49807 0.49807 0.00000 + 5 4PY 0.62171 0.31085 0.31085 0.00000 + 6 4PZ 1.10598 0.55299 0.55299 0.00000 + 7 5PX 0.58602 0.29301 0.29301 0.00000 + 8 5PY 0.39834 0.19917 0.19917 0.00000 + 9 5PZ 0.69066 0.34533 0.34533 0.00000 + 10 6D 0 0.00283 0.00142 0.00142 0.00000 + 11 6D+1 0.00374 0.00187 0.00187 0.00000 + 12 6D-1 0.00240 0.00120 0.00120 0.00000 + 13 6D+2 0.00964 0.00482 0.00482 0.00000 + 14 6D-2 0.00218 0.00109 0.00109 0.00000 + 15 2 O 1S 1.99888 0.99944 0.99944 0.00000 + 16 2S 0.86455 0.43227 0.43227 0.00000 + 17 3S 0.92017 0.46008 0.46008 0.00000 + 18 4PX 0.99615 0.49807 0.49807 0.00000 + 19 4PY 0.62171 0.31085 0.31085 0.00000 + 20 4PZ 1.10598 0.55299 0.55299 0.00000 + 21 5PX 0.58602 0.29301 0.29301 0.00000 + 22 5PY 0.39834 0.19917 0.19917 0.00000 + 23 5PZ 0.69066 0.34533 0.34533 0.00000 + 24 6D 0 0.00283 0.00142 0.00142 0.00000 + 25 6D+1 0.00374 0.00187 0.00187 0.00000 + 26 6D-1 0.00240 0.00120 0.00120 0.00000 + 27 6D+2 0.00964 0.00482 0.00482 0.00000 + 28 6D-2 0.00218 0.00109 0.00109 0.00000 + 29 3 H 1S 0.67509 0.33755 0.33755 0.00000 + 30 2S 0.04468 0.02234 0.02234 0.00000 + 31 3PX 0.03869 0.01935 0.01935 0.00000 + 32 3PY 0.00911 0.00455 0.00455 0.00000 + 33 3PZ 0.02919 0.01460 0.01460 0.00000 + 34 4 H 1S 0.67509 0.33755 0.33755 0.00000 + 35 2S 0.04468 0.02234 0.02234 0.00000 + 36 3PX 0.03869 0.01935 0.01935 0.00000 + 37 3PY 0.00911 0.00455 0.00455 0.00000 + 38 3PZ 0.02919 0.01460 0.01460 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 7.759513 0.124134 0.349673 -0.030078 + 2 O 0.124134 7.759513 -0.030078 0.349673 + 3 H 0.349673 -0.030078 0.476332 0.000831 + 4 H -0.030078 0.349673 0.000831 0.476332 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.203242 0.000000 + 2 O -0.203242 0.000000 + 3 H 0.203242 0.000000 + 4 H 0.203242 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + 2 O 0.000000 0.000000 + Electronic spatial extent (au): = 65.3438 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.9960 Tot= 1.9960 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.2123 YY= -11.1309 ZZ= -11.2387 + XY= 3.0305 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3150 YY= -0.6036 ZZ= -0.7114 + XY= 3.0305 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2696 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.5508 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.0844 XYZ= 1.6948 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.7524 YYYY= -42.6419 ZZZZ= -9.2396 XXXY= 0.4232 + XXXZ= 0.0000 YYYX= 1.1385 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.6188 XXZZ= -2.6097 YYZZ= -9.0154 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1501 + N-N= 3.690322761405D+01 E-N=-4.321984590299D+02 KE= 1.506556212269D+02 + Symmetry A KE= 7.710630609229D+01 + Symmetry B KE= 7.354931513461D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.623676 29.204619 + 2 O -20.623383 29.207417 + 3 O -1.470555 2.599536 + 4 O -1.206386 2.909272 + 5 O -0.706040 1.963312 + 6 O -0.701292 2.062780 + 7 O -0.599825 2.275501 + 8 O -0.507737 2.510185 + 9 O -0.477125 2.595189 + 10 V 0.187202 0.803252 + 11 V 0.192269 1.270813 + 12 V 0.308477 2.678974 + 13 V 0.818891 2.292829 + 14 V 0.820698 2.377475 + 15 V 1.119594 3.475156 + 16 V 1.141753 3.394035 + 17 V 1.158639 2.716087 + 18 V 1.212935 3.222148 + 19 V 1.281123 3.117532 + 20 V 1.338265 3.550606 + 21 V 1.467424 2.159081 + 22 V 1.507212 2.107083 + 23 V 1.646094 2.284291 + 24 V 1.670346 2.839736 + 25 V 1.951812 3.845566 + 26 V 2.004801 3.608726 + 27 V 2.425318 4.331005 + 28 V 2.428067 4.416658 + 29 V 2.750379 4.029908 + 30 V 2.773113 4.216598 + 31 V 2.879512 4.054783 + 32 V 3.239723 4.413212 + 33 V 3.292724 4.484060 + 34 V 3.450239 4.738898 + 35 V 3.539183 4.833291 + 36 V 3.893558 5.343549 + 37 V 3.942459 5.562083 + 38 V 4.236363 5.770219 + Total kinetic energy from orbitals= 1.506556212269D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O2\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0 + .9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\ + \Version=ES64L-G09RevD.01\State=1-A\HF=-150.7842106\MP2=-151.1704097\M + P3=-151.1784552\PUHF=-150.7842106\PMP2-0=-151.1704097\MP4SDQ=-151.1842 + 1\CCSD=-151.1845969\CCSD(T)=-151.1937109\RMSD=1.545e-09\PG=C02 [X(H2O2 + )]\\@ + + + IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE + THE HABIT OF THINKING OF WHAT WE ARE DOING. + THE PRECISE OPPOSITE IS THE CASE. + CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS + WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. + + -- ALFRED NORTH WHITEHEAD + Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:42 2019. diff --git a/Ref/Molecules/g09/VDZ/H2O2.xyz b/Ref/Molecules/g09/VDZ/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/Ref/Molecules/g09/H2S.inp b/Ref/Molecules/g09/VDZ/H2S.inp similarity index 66% rename from Ref/Molecules/g09/H2S.inp rename to Ref/Molecules/g09/VDZ/H2S.inp index c2d565f..8f22a5d 100644 --- a/Ref/Molecules/g09/H2S.inp +++ b/Ref/Molecules/g09/VDZ/H2S.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/H2S.out b/Ref/Molecules/g09/VDZ/H2S.out new file mode 100644 index 0000000..8f59ff6 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H2S.out @@ -0,0 +1,1255 @@ + Entering Gaussian System, Link 0=g09 + Input=H2S.inp + Output=H2S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39908.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39909. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:42 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.34532 + A 46.20926 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 1 1 + AtmWgt= 31.9720718 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 1 0 0.971148 0.000000 0.930996 + 3 1 0 -0.971148 0.000000 0.930996 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 H 1.345318 0.000000 + 3 H 1.345318 1.942295 0.000000 + Stoichiometry H2S + Framework group C2V[C2(S),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.103444 + 2 1 0 0.000000 0.971148 -0.827552 + 3 1 0 0.000000 -0.971148 -0.827552 + --------------------------------------------------------------------- + Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 + Leave Link 202 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.195480818068 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.195480818068 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.195480818068 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.195480818068 + 0.4790000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 12.8595610991 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 5.56D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -398.344209760541 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -398.676845283009 + DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -398.676845283009 IErMin= 1 ErrMin= 2.49D-02 + ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-02 BMatP= 3.58D-02 + IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.532 Goal= None Shift= 0.000 + GapD= 0.532 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.59D-03 MaxDP=4.84D-02 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -398.693870668058 Delta-E= -0.017025385048 Rises=F Damp=F + DIIS: error= 3.32D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -398.693870668058 IErMin= 2 ErrMin= 3.32D-03 + ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-04 BMatP= 3.58D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 + Coeff-Com: -0.182D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.176D-01 0.102D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=1.67D-02 DE=-1.70D-02 OVMax= 8.43D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -398.694493731983 Delta-E= -0.000623063925 Rises=F Damp=F + DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -398.694493731983 IErMin= 3 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 6.12D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: -0.730D-02 0.153D+00 0.854D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.721D-02 0.151D+00 0.856D+00 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=2.63D-04 MaxDP=2.32D-03 DE=-6.23D-04 OVMax= 3.66D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -398.694552590215 Delta-E= -0.000058858232 Rises=F Damp=F + DIIS: error= 4.07D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -398.694552590215 IErMin= 4 ErrMin= 4.07D-04 + ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 4.05D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 + Coeff-Com: 0.213D-02-0.896D-01-0.243D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.212D-02-0.893D-01-0.242D+00 0.133D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=9.91D-05 MaxDP=6.96D-04 DE=-5.89D-05 OVMax= 1.48D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -398.694559283277 Delta-E= -0.000006693062 Rises=F Damp=F + DIIS: error= 4.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -398.694559283277 IErMin= 5 ErrMin= 4.69D-05 + ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 2.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01 + Coeff: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=9.95D-05 DE=-6.69D-06 OVMax= 2.30D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -398.694559391843 Delta-E= -0.000000108566 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -398.694559391843 IErMin= 6 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01 + Coeff: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=3.11D-06 MaxDP=1.92D-05 DE=-1.09D-07 OVMax= 3.70D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -398.694559396192 Delta-E= -0.000000004349 Rises=F Damp=F + DIIS: error= 8.31D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -398.694559396192 IErMin= 7 ErrMin= 8.31D-07 + ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01 + Coeff: 0.111D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=3.45D-07 MaxDP=2.71D-06 DE=-4.35D-09 OVMax= 4.03D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -398.694559396245 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -398.694559396245 IErMin= 8 ErrMin= 1.04D-07 + ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02 + Coeff-Com: -0.218D+00 0.120D+01 + Coeff: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02 + Coeff: -0.218D+00 0.120D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=3.86D-07 DE=-5.29D-11 OVMax= 4.10D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -398.694559396245 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -398.694559396245 IErMin= 9 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 2.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03 + Coeff-Com: 0.423D-01-0.331D+00 0.129D+01 + Coeff: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03 + Coeff: 0.423D-01-0.331D+00 0.129D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=8.97D-09 MaxDP=7.24D-08 DE=-2.27D-13 OVMax= 8.50D-08 + + SCF Done: E(ROHF) = -398.694559396 A.U. after 9 cycles + NFock= 9 Conv=0.90D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.986485064155D+02 PE=-9.751499944474D+02 EE= 1.649473675365D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19 + Singles contribution to E2= -0.1638256456D-15 + Leave Link 801 at Mon Mar 25 23:56:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363478 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33363478 + LASXX= 5298 LTotXX= 5298 LenRXX= 9698 + LTotAB= 4400 MaxLAS= 31740 LenRXY= 0 + NonZer= 14996 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1483230 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6530928057D-02 E2= -0.1550777714D-01 + alpha-beta T2 = 0.4625504310D-01 E2= -0.1136231090D+00 + beta-beta T2 = 0.6530928057D-02 E2= -0.1550777714D-01 + ANorm= 0.1029231218D+01 + E2 = -0.1446386633D+00 EUMP2 = -0.39883919805951D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.39869455940D+03 E(PMP2)= -0.39883919806D+03 + Leave Link 804 at Mon Mar 25 23:56:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.23099227D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6941762D-02 conv= 1.00D-05. + RLE energy= -0.1416767968 + E3= -0.20075440D-01 EROMP3= -0.39885927350D+03 + E4(SDQ)= -0.21421021D-02 ROMP4(SDQ)= -0.39886141560D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14161488 E(Corr)= -398.83617427 + NORM(A)= 0.10279609D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8792467D-01 conv= 1.00D-05. + RLE energy= -0.1453181800 + DE(Corr)= -0.16136180 E(CORR)= -398.85592120 Delta=-1.97D-02 + NORM(A)= 0.10294469D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6236326D-01 conv= 1.00D-05. + RLE energy= -0.1519526301 + DE(Corr)= -0.16212351 E(CORR)= -398.85668291 Delta=-7.62D-04 + NORM(A)= 0.10324977D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1333941D-01 conv= 1.00D-05. + RLE energy= -0.1637098641 + DE(Corr)= -0.16367922 E(CORR)= -398.85823861 Delta=-1.56D-03 + NORM(A)= 0.10387172D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.5889670D-02 conv= 1.00D-05. + RLE energy= -0.1677430048 + DE(Corr)= -0.16640405 E(CORR)= -398.86096345 Delta=-2.72D-03 + NORM(A)= 0.10410880D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.1401610D-03 conv= 1.00D-05. + RLE energy= -0.1671794770 + DE(Corr)= -0.16731282 E(CORR)= -398.86187222 Delta=-9.09D-04 + NORM(A)= 0.10407552D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6375448D-04 conv= 1.00D-05. + RLE energy= -0.1671910613 + DE(Corr)= -0.16718668 E(CORR)= -398.86174608 Delta= 1.26D-04 + NORM(A)= 0.10407640D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.6559211D-05 conv= 1.00D-05. + RLE energy= -0.1671896779 + DE(Corr)= -0.16718968 E(CORR)= -398.86174907 Delta=-2.99D-06 + NORM(A)= 0.10407631D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1694895D-05 conv= 1.00D-05. + RLE energy= -0.1671891078 + DE(Corr)= -0.16718925 E(CORR)= -398.86174865 Delta= 4.24D-07 + NORM(A)= 0.10407628D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.0555065D-06 conv= 1.00D-05. + RLE energy= -0.1671891065 + DE(Corr)= -0.16718911 E(CORR)= -398.86174850 Delta= 1.44D-07 + NORM(A)= 0.10407628D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.4802281D-07 conv= 1.00D-05. + RLE energy= -0.1671891156 + DE(Corr)= -0.16718911 E(CORR)= -398.86174850 Delta=-9.64D-10 + NORM(A)= 0.10407628D+01 + CI/CC converged in 11 iterations to DelEn=-9.64D-10 Conv= 1.00D-07 ErrA1= 8.48D-07 Conv= 1.00D-05 + Largest amplitude= 5.16D-02 + Time for triples= 2.78 seconds. + T4(CCSD)= -0.34020557D-02 + T5(CCSD)= 0.58263219D-04 + CCSD(T)= -0.39886509230D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391 + Alpha occ. eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 + Alpha virt. eigenvalues -- 0.16013 0.17130 0.45922 0.55341 0.69283 + Alpha virt. eigenvalues -- 0.69858 0.73786 0.77613 0.78791 0.79954 + Alpha virt. eigenvalues -- 0.86664 1.17017 1.25916 1.61159 1.64556 + Alpha virt. eigenvalues -- 1.74753 1.82429 2.32126 2.40015 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391 + 1 1 S 1S 1.00126 -0.27498 0.00000 -0.00200 0.00000 + 2 2S -0.00445 1.03552 0.00000 0.00732 0.00000 + 3 3S 0.00080 0.03546 0.00000 -0.00151 0.00000 + 4 4S -0.00054 -0.01398 0.00000 0.00114 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99692 + 6 5PY 0.00000 0.00000 0.99609 0.00000 0.00000 + 7 5PZ -0.00006 -0.00640 0.00000 0.99635 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00920 + 9 6PY 0.00000 0.00000 0.01182 0.00000 0.00000 + 10 6PZ -0.00004 -0.00225 0.00000 0.01086 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006 + 12 7PY 0.00000 0.00000 -0.00096 0.00000 0.00000 + 13 7PZ 0.00008 0.00242 0.00000 -0.00087 0.00000 + 14 8D 0 0.00001 0.00019 0.00000 -0.00041 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00030 + 16 8D-1 0.00000 0.00000 -0.00065 0.00000 0.00000 + 17 8D+2 -0.00002 -0.00047 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00003 -0.00051 0.00012 -0.00039 0.00000 + 20 2S 0.00010 0.00258 0.00022 -0.00030 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 22 3PY 0.00004 0.00065 -0.00001 0.00009 0.00000 + 23 3PZ -0.00004 -0.00065 0.00003 -0.00020 0.00000 + 24 3 H 1S -0.00003 -0.00051 -0.00012 -0.00039 0.00000 + 25 2S 0.00010 0.00258 -0.00022 -0.00030 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 3PY -0.00004 -0.00065 -0.00001 -0.00009 0.00000 + 28 3PZ -0.00004 -0.00065 -0.00003 -0.00020 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 0.16013 + 1 1 S 1S 0.07048 0.00000 0.02927 0.00000 0.02535 + 2 2S -0.26176 0.00000 -0.11659 0.00000 -0.16823 + 3 3S 0.44539 0.00000 0.18903 0.00000 0.06420 + 4 4S 0.41329 0.00000 0.36848 0.00000 1.43435 + 5 5PX 0.00000 0.00000 0.00000 -0.24739 0.00000 + 6 5PY 0.00000 -0.19110 0.00000 0.00000 0.00000 + 7 5PZ 0.04162 0.00000 -0.20843 0.00000 0.10081 + 8 6PX 0.00000 0.00000 0.00000 0.57053 0.00000 + 9 6PY 0.00000 0.41685 0.00000 0.00000 0.00000 + 10 6PZ -0.07381 0.00000 0.46358 0.00000 -0.21255 + 11 7PX 0.00000 0.00000 0.00000 0.56054 0.00000 + 12 7PY 0.00000 0.22872 0.00000 0.00000 0.00000 + 13 7PZ -0.01775 0.00000 0.34800 0.00000 -0.93043 + 14 8D 0 0.00611 0.00000 -0.02821 0.00000 0.00633 + 15 8D+1 0.00000 0.00000 0.00000 -0.02027 0.00000 + 16 8D-1 0.00000 -0.08643 0.00000 0.00000 0.00000 + 17 8D+2 -0.01060 0.00000 0.02933 0.00000 0.01855 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18288 0.31390 -0.21590 0.00000 -0.07824 + 20 2S 0.02503 0.13298 -0.08964 0.00000 -1.16473 + 21 3PX 0.00000 0.00000 0.00000 0.02028 0.00000 + 22 3PY -0.02004 -0.01076 0.01739 0.00000 0.00550 + 23 3PZ 0.01716 0.02077 -0.00317 0.00000 -0.00707 + 24 3 H 1S 0.18288 -0.31390 -0.21590 0.00000 -0.07824 + 25 2S 0.02503 -0.13298 -0.08964 0.00000 -1.16473 + 26 3PX 0.00000 0.00000 0.00000 0.02028 0.00000 + 27 3PY 0.02004 -0.01076 -0.01739 0.00000 -0.00550 + 28 3PZ 0.01716 -0.02077 -0.00317 0.00000 -0.00707 + 11 12 13 14 15 + (B2)--V (B2)--V (A1)--V (A1)--V (B1)--V + Eigenvalues -- 0.17130 0.45922 0.55341 0.69283 0.69858 + 1 1 S 1S 0.00000 0.00000 -0.01171 0.04427 0.00000 + 2 2S 0.00000 0.00000 0.05706 0.07490 0.00000 + 3 3S 0.00000 0.00000 -0.06424 0.73155 0.00000 + 4 4S 0.00000 0.00000 0.04159 -0.57661 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.31002 + 6 5PY -0.14613 0.06637 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.02139 -0.26787 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.23849 + 9 6PY 0.30265 -0.31415 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.18818 1.04481 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.17673 + 12 7PY 1.14517 0.23664 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.57005 -1.03800 0.00000 + 14 8D 0 0.00000 0.00000 0.12779 -0.10054 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.05472 + 16 8D-1 0.09730 0.36211 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.45023 -0.26128 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.18873 -0.56779 0.66982 0.11591 0.00000 + 20 2S -1.11941 0.97492 -0.43240 -0.19808 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.03036 + 22 3PY 0.00718 -0.00048 0.05041 0.09370 0.00000 + 23 3PZ 0.00460 0.01951 0.01160 0.00744 0.00000 + 24 3 H 1S 0.18873 0.56779 0.66982 0.11591 0.00000 + 25 2S 1.11941 -0.97492 -0.43240 -0.19808 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.03036 + 27 3PY 0.00718 -0.00048 -0.05041 -0.09370 0.00000 + 28 3PZ -0.00460 -0.01951 0.01160 0.00744 0.00000 + 16 17 18 19 20 + (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.73786 0.77613 0.78791 0.79954 0.86664 + 1 1 S 1S 0.01123 0.00000 0.00000 0.00000 -0.10025 + 2 2S 0.02966 0.00000 0.00000 0.00000 -0.30409 + 3 3S 0.20332 0.00000 0.00000 0.00000 -1.85109 + 4 4S -0.19548 0.00000 0.00000 0.00000 3.09199 + 5 5PX 0.00000 0.00000 -0.03456 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.30052 0.00000 + 7 5PZ -0.07686 0.00000 0.00000 0.00000 -0.13440 + 8 6PX 0.00000 0.00000 0.11488 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -1.20212 0.00000 + 10 6PZ 0.26770 0.00000 0.00000 0.00000 0.54081 + 11 7PX 0.00000 0.00000 -0.00647 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.76251 0.00000 + 13 7PZ -0.11565 0.00000 0.00000 0.00000 -1.11569 + 14 8D 0 0.80859 0.00000 0.00000 0.00000 -0.06802 + 15 8D+1 0.00000 0.00000 0.91730 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.31529 0.00000 + 17 8D+2 0.21525 0.00000 0.00000 0.00000 0.19303 + 18 8D-2 0.00000 0.90409 0.00000 0.00000 0.00000 + 19 2 H 1S 0.09596 0.00000 0.00000 0.24787 0.24385 + 20 2S -0.06488 0.00000 0.00000 -1.15249 -1.10317 + 21 3PX 0.00000 0.16134 -0.14436 0.00000 0.00000 + 22 3PY -0.10622 0.00000 0.00000 0.07965 0.12275 + 23 3PZ -0.14186 0.00000 0.00000 -0.11559 -0.10543 + 24 3 H 1S 0.09596 0.00000 0.00000 -0.24787 0.24385 + 25 2S -0.06488 0.00000 0.00000 1.15249 -1.10317 + 26 3PX 0.00000 -0.16134 -0.14436 0.00000 0.00000 + 27 3PY 0.10622 0.00000 0.00000 0.07965 -0.12275 + 28 3PZ -0.14186 0.00000 0.00000 0.11559 -0.10543 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V + Eigenvalues -- 1.17017 1.25916 1.61159 1.64556 1.74753 + 1 1 S 1S -0.05052 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.26164 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.11449 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.99989 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.03176 + 6 5PY 0.00000 0.01012 0.00771 0.00000 0.00000 + 7 5PZ -0.01299 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06400 + 9 6PY 0.00000 0.02774 0.05420 0.00000 0.00000 + 10 6PZ 0.15207 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.30431 + 12 7PY 0.00000 -0.28513 -0.33643 0.00000 0.00000 + 13 7PZ -0.91436 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.28198 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.51780 + 16 8D-1 0.00000 0.96122 0.11432 0.00000 0.00000 + 17 8D+2 -0.85974 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.54369 0.00000 + 19 2 H 1S -0.72400 0.75286 0.20191 0.00000 0.00000 + 20 2S -0.30634 -0.33607 -0.07941 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.73120 0.76670 + 22 3PY -0.07484 0.00312 0.59397 0.00000 0.00000 + 23 3PZ -0.02765 -0.19843 0.42916 0.00000 0.00000 + 24 3 H 1S -0.72400 -0.75286 -0.20191 0.00000 0.00000 + 25 2S -0.30634 0.33607 0.07941 0.00000 0.00000 + 26 3PX 0.00000 0.00000 0.00000 -0.73120 0.76670 + 27 3PY 0.07484 0.00312 0.59397 0.00000 0.00000 + 28 3PZ -0.02765 0.19843 -0.42916 0.00000 0.00000 + 26 27 28 + (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.82429 2.32126 2.40015 + 1 1 S 1S -0.01536 0.02631 0.00000 + 2 2S -0.05142 -0.17208 0.00000 + 3 3S -0.30482 0.16434 0.00000 + 4 4S 0.37798 1.40899 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.19453 + 7 5PZ -0.00572 0.17621 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.92784 + 10 6PZ 0.11760 -0.83261 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.57209 + 13 7PZ -0.44690 -0.52763 0.00000 + 14 8D 0 0.63798 0.39112 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 1.16810 + 17 8D+2 0.29217 -0.49913 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.15058 -0.56765 0.65126 + 20 2S -0.04409 -0.49590 0.50099 + 21 3PX 0.00000 0.00000 0.00000 + 22 3PY 0.41435 0.85175 -0.70383 + 23 3PZ 0.65437 -0.57887 0.84415 + 24 3 H 1S -0.15058 -0.56765 -0.65126 + 25 2S -0.04409 -0.49590 -0.50099 + 26 3PX 0.00000 0.00000 0.00000 + 27 3PY -0.41435 -0.85175 -0.70383 + 28 3PZ 0.65437 -0.57887 -0.84415 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08396 + 2 2S -0.31107 1.15449 + 3 3S 0.02797 -0.10192 0.23536 + 4 4S 0.04321 -0.16561 0.25323 0.30678 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05505 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00346 0.01408 -0.02259 -0.05838 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13197 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00892 -0.03698 0.05466 0.14036 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13873 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00835 -0.03343 0.05796 0.12086 0.00000 + 14 8D 0 -0.00044 0.00189 -0.00261 -0.00787 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00472 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00022 -0.00113 0.00081 0.00643 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 + 20 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 + 22 3PY -0.00104 0.00389 -0.00561 -0.00188 0.00000 + 23 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 + 24 3 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 + 25 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 + 27 3PY 0.00104 -0.00389 0.00561 0.00188 0.00000 + 28 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 + 6 7 8 9 10 + 6 5PY 1.02871 + 7 5PZ 0.00000 1.03793 + 8 6PX 0.00000 0.00000 0.32559 + 9 6PY -0.06788 0.00000 0.00000 0.17390 + 10 6PZ 0.00000 -0.08886 0.00000 0.00000 0.22048 + 11 7PX 0.00000 0.00000 0.31981 0.00000 0.00000 + 12 7PY -0.04466 0.00000 0.00000 0.09533 0.00000 + 13 7PZ 0.00000 -0.07416 0.00000 0.00000 0.16262 + 14 8D 0 0.00000 0.00573 0.00000 0.00000 -0.01353 + 15 8D+1 0.00000 0.00000 -0.01157 0.00000 0.00000 + 16 8D-1 0.01587 0.00000 0.00000 -0.03604 0.00000 + 17 8D+2 0.00000 -0.00655 0.00000 0.00000 0.01438 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05987 0.05222 0.00000 0.13085 -0.11359 + 20 2S -0.02520 0.01941 0.00000 0.05543 -0.04341 + 21 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 + 22 3PY 0.00205 -0.00438 0.00000 -0.00449 0.00954 + 23 3PZ -0.00394 0.00118 0.00000 0.00866 -0.00274 + 24 3 H 1S 0.05987 0.05222 0.00000 -0.13085 -0.11359 + 25 2S 0.02520 0.01941 0.00000 -0.05543 -0.04341 + 26 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 + 27 3PY 0.00205 0.00438 0.00000 -0.00449 -0.00954 + 28 3PZ 0.00394 0.00118 0.00000 -0.00866 -0.00274 + 11 12 13 14 15 + 11 7PX 0.31421 + 12 7PY 0.00000 0.05232 + 13 7PZ 0.00000 0.00000 0.12142 + 14 8D 0 0.00000 0.00000 -0.00993 0.00083 + 15 8D+1 -0.01136 0.00000 0.00000 0.00000 0.00041 + 16 8D-1 0.00000 -0.01977 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01039 -0.00089 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.07180 -0.07838 0.00721 0.00000 + 20 2S 0.00000 0.03041 -0.03163 0.00268 0.00000 + 21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000 + 23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000 + 25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000 + 26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000 + 28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00747 + 17 8D+2 0.00000 0.00097 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02713 -0.00827 0.00000 0.17859 + 20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349 + 23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347 + 24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781 + 25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063 + 28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205 + 21 22 23 24 25 + 21 3PX 0.00041 + 22 3PY 0.00000 0.00082 + 23 3PZ 0.00000 -0.00062 0.00074 + 24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859 + 25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635 + 26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349 + 28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347 + 26 27 28 + 26 3PX 0.00041 + 27 3PY 0.00000 0.00082 + 28 3PZ 0.00000 0.00062 0.00074 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08396 + 2 2S -0.31107 1.15449 + 3 3S 0.02797 -0.10192 0.23536 + 4 4S 0.04321 -0.16561 0.25323 0.30678 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05505 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00346 0.01408 -0.02259 -0.05838 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13197 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00892 -0.03698 0.05466 0.14036 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13873 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00835 -0.03343 0.05796 0.12086 0.00000 + 14 8D 0 -0.00044 0.00189 -0.00261 -0.00787 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00472 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00022 -0.00113 0.00081 0.00643 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 + 20 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 + 22 3PY -0.00104 0.00389 -0.00561 -0.00188 0.00000 + 23 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 + 24 3 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 + 25 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 + 27 3PY 0.00104 -0.00389 0.00561 0.00188 0.00000 + 28 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 + 6 7 8 9 10 + 6 5PY 1.02871 + 7 5PZ 0.00000 1.03793 + 8 6PX 0.00000 0.00000 0.32559 + 9 6PY -0.06788 0.00000 0.00000 0.17390 + 10 6PZ 0.00000 -0.08886 0.00000 0.00000 0.22048 + 11 7PX 0.00000 0.00000 0.31981 0.00000 0.00000 + 12 7PY -0.04466 0.00000 0.00000 0.09533 0.00000 + 13 7PZ 0.00000 -0.07416 0.00000 0.00000 0.16262 + 14 8D 0 0.00000 0.00573 0.00000 0.00000 -0.01353 + 15 8D+1 0.00000 0.00000 -0.01157 0.00000 0.00000 + 16 8D-1 0.01587 0.00000 0.00000 -0.03604 0.00000 + 17 8D+2 0.00000 -0.00655 0.00000 0.00000 0.01438 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05987 0.05222 0.00000 0.13085 -0.11359 + 20 2S -0.02520 0.01941 0.00000 0.05543 -0.04341 + 21 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 + 22 3PY 0.00205 -0.00438 0.00000 -0.00449 0.00954 + 23 3PZ -0.00394 0.00118 0.00000 0.00866 -0.00274 + 24 3 H 1S 0.05987 0.05222 0.00000 -0.13085 -0.11359 + 25 2S 0.02520 0.01941 0.00000 -0.05543 -0.04341 + 26 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 + 27 3PY 0.00205 0.00438 0.00000 -0.00449 -0.00954 + 28 3PZ 0.00394 0.00118 0.00000 -0.00866 -0.00274 + 11 12 13 14 15 + 11 7PX 0.31421 + 12 7PY 0.00000 0.05232 + 13 7PZ 0.00000 0.00000 0.12142 + 14 8D 0 0.00000 0.00000 -0.00993 0.00083 + 15 8D+1 -0.01136 0.00000 0.00000 0.00000 0.00041 + 16 8D-1 0.00000 -0.01977 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01039 -0.00089 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.07180 -0.07838 0.00721 0.00000 + 20 2S 0.00000 0.03041 -0.03163 0.00268 0.00000 + 21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000 + 23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000 + 25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000 + 26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000 + 28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00747 + 17 8D+2 0.00000 0.00097 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02713 -0.00827 0.00000 0.17859 + 20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349 + 23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347 + 24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781 + 25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063 + 28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205 + 21 22 23 24 25 + 21 3PX 0.00041 + 22 3PY 0.00000 0.00082 + 23 3PZ 0.00000 -0.00062 0.00074 + 24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859 + 25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635 + 26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349 + 28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347 + 26 27 28 + 26 3PX 0.00041 + 27 3PY 0.00000 0.00082 + 28 3PZ 0.00000 0.00062 0.00074 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16791 + 2 2S -0.16907 2.30899 + 3 3S -0.00257 -0.03495 0.47072 + 4 4S 0.00375 -0.09837 0.42896 0.61356 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.11010 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.08751 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02477 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000 + 20 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 22 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000 + 23 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000 + 24 3 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000 + 25 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 27 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000 + 28 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000 + 6 7 8 9 10 + 6 5PY 2.05743 + 7 5PZ 0.00000 2.07587 + 8 6PX 0.00000 0.00000 0.65117 + 9 6PY -0.04501 0.00000 0.00000 0.34780 + 10 6PZ 0.00000 -0.05892 0.00000 0.00000 0.44095 + 11 7PX 0.00000 0.00000 0.39964 0.00000 0.00000 + 12 7PY -0.00797 0.00000 0.00000 0.11913 0.00000 + 13 7PZ 0.00000 -0.01324 0.00000 0.00000 0.20321 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321 + 20 2S -0.00116 -0.00086 0.00000 0.02133 0.01601 + 21 3PX 0.00000 0.00000 0.00326 0.00000 0.00000 + 22 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508 + 23 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062 + 24 3 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321 + 25 2S -0.00116 -0.00086 0.00000 0.02133 0.01601 + 26 3PX 0.00000 0.00000 0.00326 0.00000 0.00000 + 27 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508 + 28 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062 + 11 12 13 14 15 + 11 7PX 0.62842 + 12 7PY 0.00000 0.10463 + 13 7PZ 0.00000 0.00000 0.24285 + 14 8D 0 0.00000 0.00000 0.00000 0.00167 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00082 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000 + 20 2S 0.00000 0.02540 0.02532 0.00013 0.00000 + 21 3PX 0.00495 0.00000 0.00000 0.00000 0.00018 + 22 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000 + 23 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000 + 25 2S 0.00000 0.02540 0.02532 0.00013 0.00000 + 26 3PX 0.00495 0.00000 0.00000 0.00000 0.00018 + 27 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000 + 28 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01494 + 17 8D+2 0.00000 0.00195 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01736 0.00276 0.00000 0.35718 + 20 2S 0.00226 0.00030 0.00000 0.08995 0.05270 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00038 -0.00001 0.00000 0.00000 0.00000 + 23 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000 + 24 3 H 1S 0.01736 0.00276 0.00000 -0.00130 -0.00654 + 25 2S 0.00226 0.00030 0.00000 -0.00654 -0.00793 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00038 -0.00001 0.00000 0.00037 0.00016 + 28 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00082 + 22 3PY 0.00000 0.00164 + 23 3PZ 0.00000 0.00000 0.00147 + 24 3 H 1S 0.00000 0.00037 0.00000 0.35718 + 25 2S 0.00000 0.00016 0.00000 0.08995 0.05270 + 26 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00008 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00082 + 27 3PY 0.00000 0.00164 + 28 3PZ 0.00000 0.00000 0.00147 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00009 1.00005 1.00005 0.00000 + 2 2S 2.00458 1.00229 1.00229 0.00000 + 3 3S 0.90134 0.45067 0.45067 0.00000 + 4 4S 0.88955 0.44478 0.44478 0.00000 + 5 5PX 1.99760 0.99880 0.99880 0.00000 + 6 5PY 1.99521 0.99760 0.99760 0.00000 + 7 5PZ 1.99612 0.99806 0.99806 0.00000 + 8 6PX 0.96983 0.48491 0.48491 0.00000 + 9 6PY 0.60412 0.30206 0.30206 0.00000 + 10 6PZ 0.73509 0.36755 0.36755 0.00000 + 11 7PX 1.01319 0.50659 0.50659 0.00000 + 12 7PY 0.37966 0.18983 0.18983 0.00000 + 13 7PZ 0.60289 0.30145 0.30145 0.00000 + 14 8D 0 0.00472 0.00236 0.00236 0.00000 + 15 8D+1 0.00118 0.00059 0.00059 0.00000 + 16 8D-1 0.05619 0.02810 0.02810 0.00000 + 17 8D+2 0.00827 0.00413 0.00413 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.70027 0.35014 0.35014 0.00000 + 20 2S 0.18485 0.09242 0.09242 0.00000 + 21 3PX 0.00911 0.00455 0.00455 0.00000 + 22 3PY 0.01327 0.00663 0.00663 0.00000 + 23 3PZ 0.01269 0.00634 0.00634 0.00000 + 24 3 H 1S 0.70027 0.35014 0.35014 0.00000 + 25 2S 0.18485 0.09242 0.09242 0.00000 + 26 3PX 0.00911 0.00455 0.00455 0.00000 + 27 3PY 0.01327 0.00663 0.00663 0.00000 + 28 3PZ 0.01269 0.00634 0.00634 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 15.464386 0.347622 0.347622 + 2 H 0.347622 0.593726 -0.021164 + 3 H 0.347622 -0.021164 0.593726 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S -0.159630 0.000000 + 2 H 0.079815 0.000000 + 3 H 0.079815 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 0.000000 + Electronic spatial extent (au): = 43.5238 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.2984 Tot= 1.2984 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.4315 YY= -12.1694 ZZ= -13.4789 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4049 YY= 1.8572 ZZ= 0.5477 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7039 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4676 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1990 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.8062 YYYY= -21.6475 ZZZZ= -23.2180 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.6324 XXZZ= -7.7889 YYZZ= -6.2981 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.285956109908D+01 E-N=-9.751499944488D+02 KE= 3.986485064155D+02 + Symmetry A1 KE= 3.223252131909D+02 + Symmetry A2 KE= 9.278331336978D-35 + Symmetry B1 KE= 3.857771080251D+01 + Symmetry B2 KE= 3.774558242213D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.963525 121.177560 + 2 (A1)--O -8.965633 18.704704 + 3 (B2)--O -6.647695 17.578298 + 4 (A1)--O -6.646545 17.587543 + 5 (B1)--O -6.643912 17.604959 + 6 (A1)--O -0.977288 2.028279 + 7 (B2)--O -0.583535 1.294494 + 8 (A1)--O -0.495076 1.664521 + 9 (B1)--O -0.380168 1.683897 + 10 (A1)--V 0.160130 0.886916 + 11 (B2)--V 0.171302 0.971666 + 12 (B2)--V 0.459223 1.020253 + 13 (A1)--V 0.553410 1.305762 + 14 (A1)--V 0.692830 2.762673 + 15 (B1)--V 0.698579 2.839090 + 16 (A1)--V 0.737858 1.656783 + 17 (A2)--V 0.776132 1.589180 + 18 (B1)--V 0.787910 1.624024 + 19 (B2)--V 0.799544 2.953188 + 20 (A1)--V 0.866642 2.907453 + 21 (A1)--V 1.170167 2.142956 + 22 (B2)--V 1.259165 2.170842 + 23 (B2)--V 1.611593 2.044272 + 24 (A2)--V 1.645559 2.116193 + 25 (B1)--V 1.747534 2.220285 + 26 (A1)--V 1.824294 2.369134 + 27 (A1)--V 2.321255 3.807462 + 28 (B2)--V 2.400153 3.750242 + Total kinetic energy from orbitals= 3.986485064155D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2S1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.3453182 + 2,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G + 09RevD.01\State=1-A1\HF=-398.6945594\MP2=-398.8391981\MP3=-398.8592735 + \PUHF=-398.6945594\PMP2-0=-398.8391981\MP4SDQ=-398.8614156\CCSD=-398.8 + 617485\CCSD(T)=-398.8650923\RMSD=8.973e-09\PG=C02V [C2(S1),SGV(H2)]\\@ + + + READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE + MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. + -- DOMENICO SCARLATTI (1738) + Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:56:56 2019. diff --git a/Ref/Molecules/g09/VDZ/H2S.xyz b/Ref/Molecules/g09/VDZ/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/Ref/Molecules/g09/H3COH.inp b/Ref/Molecules/g09/VDZ/H3COH.inp similarity index 87% rename from Ref/Molecules/g09/H3COH.inp rename to Ref/Molecules/g09/VDZ/H3COH.inp index 49b2c0b..645901b 100644 --- a/Ref/Molecules/g09/H3COH.inp +++ b/Ref/Molecules/g09/VDZ/H3COH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/H3COH.out b/Ref/Molecules/g09/VDZ/H3COH.out new file mode 100644 index 0000000..baffdb5 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H3COH.out @@ -0,0 +1,2226 @@ + Entering Gaussian System, Link 0=g09 + Input=H3COH.inp + Output=H3COH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39910.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39911. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:56:56 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + There are 35 symmetry adapted cartesian basis functions of A' symmetry. + There are 15 symmetry adapted cartesian basis functions of A" symmetry. + There are 33 symmetry adapted basis functions of A' symmetry. + There are 15 symmetry adapted basis functions of A" symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:56:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15 + Leave Link 302 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.211863490677 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1590936. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745 + LenX= 32814745 LenY= 32811804 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.944392314133 + DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02 + ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 + IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.605 Goal= None Shift= 0.000 + GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.221D+00 0.779D+00 + Gap= 0.646 Goal= None Shift= 0.000 + RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.127D-01 0.139D+00 0.873D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.134D+00 0.878D+00 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F + DIIS: error= 7.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04 + ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 + Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00 + Gap= 0.626 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 + Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 + Coeff: 0.136D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff-Com: -0.565D+00 0.144D+01 + Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 + Coeff: -0.565D+00 0.144D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff-Com: 0.114D+00-0.361D+00 0.127D+01 + Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 + Coeff: 0.114D+00-0.361D+00 0.127D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 + Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.61D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09 + ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 + Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 + Gap= 0.627 Goal= None Shift= 0.000 + RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08 + + SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles + NFock= 11 Conv=0.27D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:56:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1365853016D-15 + Leave Link 801 at Mon Mar 25 23:56:58 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 355488 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 3032282 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33334360 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 355488 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 355488 + LnScr1= 1048576 LExtra= 0 Total= 2854805 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00 + beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01 + ANorm= 0.1047289336D+01 + E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03 + Leave Link 804 at Mon Mar 25 23:56:58 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1534200. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.24183327D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05. + RLE energy= -0.3341445252 + E3= -0.19584995D-01 EROMP3= -0.11540738331D+03 + E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33408293 E(Corr)= -115.38319998 + NORM(A)= 0.10458937D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05. + RLE energy= -0.3367859987 + DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02 + NORM(A)= 0.10466459D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05. + RLE energy= -0.3522545957 + DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03 + NORM(A)= 0.10522270D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05. + RLE energy= -0.3716627099 + DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03 + NORM(A)= 0.10619034D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05. + RLE energy= -0.3627410226 + DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03 + NORM(A)= 0.10572617D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05. + RLE energy= -0.3635935366 + DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03 + NORM(A)= 0.10577100D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05. + RLE energy= -0.3635893325 + DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04 + NORM(A)= 0.10577110D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05. + RLE energy= -0.3635893013 + DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07 + NORM(A)= 0.10577111D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05. + RLE energy= -0.3635892485 + DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06 + NORM(A)= 0.10577116D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05. + RLE energy= -0.3635892420 + DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07 + NORM(A)= 0.10577117D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05. + RLE energy= -0.3635892613 + DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08 + NORM(A)= 0.10577118D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05. + RLE energy= -0.3635892724 + DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08 + NORM(A)= 0.10577118D+01 + CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 + Largest amplitude= 2.63D-02 + Time for triples= 14.11 seconds. + T4(CCSD)= -0.80463731D-02 + T5(CCSD)= 0.29165169D-03 + CCSD(T)= -0.11542046104D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:57:39 2019, MaxMem= 33554432 cpu: 19.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 + Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530 + Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821 + Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759 + Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877 + Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395 + Alpha virt. eigenvalues -- 2.01049 2.13269 2.28936 2.35992 2.39750 + Alpha virt. eigenvalues -- 2.50937 2.73916 2.74622 2.77059 3.30518 + Alpha virt. eigenvalues -- 3.39843 3.43792 3.60097 4.08832 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 + 1 1 C 1S -0.00001 0.99733 -0.06789 -0.17043 -0.02019 + 2 2S 0.00003 0.01782 0.13289 0.35505 0.03762 + 3 3S 0.00245 -0.00720 0.03720 0.21449 0.03697 + 4 4PX 0.00002 0.00007 0.00562 -0.01625 0.19309 + 5 4PY -0.00030 -0.00057 -0.10353 0.05495 0.19687 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00003 -0.00004 0.00859 0.00233 0.09193 + 8 5PY -0.00107 -0.00055 -0.01466 0.02926 0.07441 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00010 -0.00001 -0.01515 -0.00109 0.01931 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00014 0.00000 -0.02561 0.00175 0.01983 + 14 6D-2 -0.00005 0.00000 -0.00582 0.00353 -0.01511 + 15 2 O 1S 0.99714 -0.00007 -0.20240 0.05721 0.03869 + 16 2S 0.01573 0.00042 0.42368 -0.13024 -0.08633 + 17 3S -0.00469 -0.00058 0.41549 -0.12626 -0.17755 + 18 4PX 0.00136 -0.00002 0.05795 -0.07818 0.37930 + 19 4PY 0.00090 0.00025 0.05330 0.17300 -0.17988 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00042 -0.00029 -0.00495 -0.01364 0.19300 + 22 5PY -0.00151 -0.00062 0.03390 0.09811 -0.07913 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00007 0.00021 -0.00643 -0.00394 -0.00400 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00022 0.00015 -0.00389 -0.01375 0.01849 + 28 6D-2 -0.00008 0.00001 -0.00020 0.00401 0.00327 + 29 3 H 1S -0.00032 0.00012 0.03698 0.19442 -0.06346 + 30 2S -0.00016 0.00125 0.00594 0.03099 -0.01112 + 31 3PX -0.00007 -0.00025 0.00614 0.02450 -0.00335 + 32 3PY 0.00010 0.00014 -0.00412 -0.00471 0.00359 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S -0.00002 0.00033 0.17380 -0.15317 0.30752 + 35 2S 0.00008 0.00021 0.00604 -0.02078 0.06913 + 36 3PX 0.00069 -0.00008 -0.03460 0.02364 -0.03436 + 37 3PY -0.00011 0.00031 0.01390 -0.00532 0.01449 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 40 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 41 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 42 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 43 3PZ 0.00003 0.00022 -0.00610 -0.01958 -0.01316 + 44 6 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 + 45 2S -0.00011 0.00132 0.00302 0.02570 0.03543 + 46 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 + 47 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 + 48 3PZ -0.00003 -0.00022 0.00610 0.01958 0.01316 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 0.18434 + 1 1 C 1S 0.00000 -0.00193 -0.00782 0.00000 -0.08454 + 2 2S 0.00000 0.00985 0.02451 0.00000 0.02427 + 3 3S 0.00000 -0.00652 -0.01543 0.00000 1.72890 + 4 4PX 0.00000 0.25138 -0.30690 0.00000 0.03370 + 5 4PY 0.00000 -0.28271 -0.11657 0.00000 0.14411 + 6 4PZ 0.36566 0.00000 0.00000 -0.23762 0.00000 + 7 5PX 0.00000 0.13189 -0.11533 0.00000 0.11294 + 8 5PY 0.00000 -0.10478 -0.00903 0.00000 0.34344 + 9 5PZ 0.15408 0.00000 0.00000 -0.08154 0.00000 + 10 6D 0 0.00000 -0.01077 -0.02113 0.00000 0.00157 + 11 6D+1 0.01797 0.00000 0.00000 -0.01418 0.00000 + 12 6D-1 -0.00506 0.00000 0.00000 -0.04073 0.00000 + 13 6D+2 0.00000 -0.03919 0.00337 0.00000 -0.00541 + 14 6D-2 0.00000 -0.00260 -0.03169 0.00000 0.00013 + 15 2 O 1S 0.00000 0.02706 0.04578 0.00000 -0.04572 + 16 2S 0.00000 -0.06051 -0.10059 0.00000 0.05649 + 17 3S 0.00000 -0.10928 -0.21488 0.00000 0.47787 + 18 4PX 0.00000 0.11404 0.34832 0.00000 0.12391 + 19 4PY 0.00000 0.39761 0.19034 0.00000 -0.04941 + 20 4PZ 0.34338 0.00000 0.00000 0.53538 0.00000 + 21 5PX 0.00000 0.09475 0.24038 0.00000 0.23844 + 22 5PY 0.00000 0.25675 0.16957 0.00000 -0.18127 + 23 5PZ 0.23539 0.00000 0.00000 0.43458 0.00000 + 24 6D 0 0.00000 -0.00761 -0.01114 0.00000 -0.00576 + 25 6D+1 0.00792 0.00000 0.00000 0.01117 0.00000 + 26 6D-1 0.01354 0.00000 0.00000 0.00430 0.00000 + 27 6D+2 0.00000 -0.01146 0.00528 0.00000 0.00592 + 28 6D-2 0.00000 0.01719 0.00105 0.00000 -0.00145 + 29 3 H 1S 0.00000 -0.26990 0.27753 0.00000 -0.01717 + 30 2S 0.00000 -0.08840 0.12768 0.00000 -0.55034 + 31 3PX 0.00000 -0.01842 0.01221 0.00000 -0.00640 + 32 3PY 0.00000 -0.00036 -0.00978 0.00000 0.00947 + 33 3PZ 0.01131 0.00000 0.00000 -0.00874 0.00000 + 34 4 H 1S 0.00000 -0.06274 0.20075 0.00000 -0.03809 + 35 2S 0.00000 -0.05011 0.05569 0.00000 -0.85500 + 36 3PX 0.00000 0.01206 -0.01196 0.00000 0.01741 + 37 3PY 0.00000 0.01647 0.01720 0.00000 -0.00476 + 38 3PZ 0.01605 0.00000 0.00000 0.02671 0.00000 + 39 5 H 1S 0.24180 0.00708 -0.16684 -0.22863 -0.01012 + 40 2S 0.08956 -0.00138 -0.09369 -0.13180 -0.84602 + 41 3PX -0.01091 0.00599 -0.00473 0.00732 0.00280 + 42 3PY -0.00743 -0.00662 0.00106 0.00615 0.01127 + 43 3PZ -0.01011 -0.00067 0.01251 0.00587 0.01062 + 44 6 H 1S -0.24180 0.00708 -0.16684 0.22863 -0.01012 + 45 2S -0.08956 -0.00138 -0.09369 0.13180 -0.84602 + 46 3PX 0.01091 0.00599 -0.00473 -0.00732 0.00280 + 47 3PY 0.00743 -0.00662 0.00106 -0.00615 0.01127 + 48 3PZ -0.01011 0.00067 -0.01251 0.00587 -0.01062 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.22346 0.26680 0.26742 0.36530 0.62748 + 1 1 C 1S -0.08854 0.00000 -0.01242 0.04932 -0.00111 + 2 2S 0.09553 0.00000 0.01174 -0.03548 0.00198 + 3 3S 1.45544 0.00000 0.14419 -0.73631 -0.00070 + 4 4PX -0.05357 0.00000 0.31308 0.01802 -0.25009 + 5 4PY 0.00369 0.00000 -0.02148 0.19176 -0.04493 + 6 4PZ 0.00000 -0.33509 0.00000 0.00000 0.00000 + 7 5PX -0.26139 0.00000 1.37788 0.18053 1.28564 + 8 5PY 0.21461 0.00000 -0.10824 1.66111 0.08152 + 9 5PZ 0.00000 -1.38778 0.00000 0.00000 0.00000 + 10 6D 0 0.00266 0.00000 0.01403 -0.00132 -0.11828 + 11 6D+1 0.00000 -0.01741 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.01906 0.00000 0.00000 0.00000 + 13 6D+2 0.01958 0.00000 -0.00573 -0.00552 0.10125 + 14 6D-2 0.00257 0.00000 0.01148 0.00301 -0.06884 + 15 2 O 1S 0.05959 0.00000 0.01907 -0.05938 -0.01607 + 16 2S -0.05905 0.00000 -0.01760 0.04037 0.04829 + 17 3S -0.69480 0.00000 -0.23542 0.87681 0.11710 + 18 4PX -0.15665 0.00000 -0.06723 -0.08782 -0.04309 + 19 4PY -0.02872 0.00000 -0.04803 0.27619 -0.09874 + 20 4PZ 0.00000 0.05360 0.00000 0.00000 0.00000 + 21 5PX -0.31195 0.00000 -0.20951 -0.23417 -0.21616 + 22 5PY 0.01896 0.00000 -0.08477 0.81942 -0.01201 + 23 5PZ 0.00000 0.18518 0.00000 0.00000 0.00000 + 24 6D 0 0.00360 0.00000 0.00137 -0.00523 0.00252 + 25 6D+1 0.00000 0.00532 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00796 0.00000 0.00000 0.00000 + 27 6D+2 -0.01365 0.00000 -0.00226 -0.01083 -0.01651 + 28 6D-2 -0.00121 0.00000 0.00944 0.00513 0.01676 + 29 3 H 1S -0.00523 0.00000 0.04522 -0.07867 0.78784 + 30 2S -1.08297 0.00000 2.05287 0.19586 -0.03868 + 31 3PX -0.01907 0.00000 0.02337 0.00598 -0.03531 + 32 3PY -0.00528 0.00000 -0.01434 -0.00072 0.00305 + 33 3PZ 0.00000 -0.00106 0.00000 0.00000 0.00000 + 34 4 H 1S 0.06154 0.00000 -0.00419 -0.00052 -0.12813 + 35 2S 1.15364 0.00000 0.15253 0.88841 -0.13665 + 36 3PX -0.02813 0.00000 -0.00938 -0.00442 -0.02999 + 37 3PY -0.00188 0.00000 0.00524 0.00154 0.06571 + 38 3PZ 0.00000 0.00889 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00042 0.00632 -0.01630 -0.09229 -0.39507 + 40 2S -0.59816 1.84343 -1.05351 -0.34506 0.03363 + 41 3PX 0.00932 -0.00876 0.00722 0.00086 0.04028 + 42 3PY -0.00633 -0.01338 0.00473 0.01065 -0.00505 + 43 3PZ 0.00733 -0.01917 0.01042 -0.00450 -0.03476 + 44 6 H 1S 0.00042 -0.00632 -0.01630 -0.09229 -0.39507 + 45 2S -0.59816 -1.84343 -1.05351 -0.34506 0.03363 + 46 3PX 0.00932 0.00876 0.00722 0.00086 0.04028 + 47 3PY -0.00633 0.01338 0.00473 0.01065 -0.00505 + 48 3PZ -0.00733 -0.01917 -0.01042 0.00450 0.03476 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.64360 0.72895 0.80368 0.85821 0.89621 + 1 1 C 1S 0.00000 -0.03767 -0.00201 0.00000 -0.01989 + 2 2S 0.00000 0.45838 -0.00895 0.00000 0.26193 + 3 3S 0.00000 -0.26429 0.05714 0.00000 -0.41662 + 4 4PX 0.00000 0.16836 -0.51245 0.00000 -0.66406 + 5 4PY 0.00000 -0.89336 -0.30773 0.00000 0.06907 + 6 4PZ -0.23934 0.00000 0.00000 -0.86519 0.00000 + 7 5PX 0.00000 -0.43724 1.32291 0.00000 1.32813 + 8 5PY 0.00000 1.19788 0.39817 0.00000 -0.11404 + 9 5PZ 1.35852 0.00000 0.00000 1.86029 0.00000 + 10 6D 0 0.00000 0.06799 0.14084 0.00000 0.17109 + 11 6D+1 -0.14795 0.00000 0.00000 0.22927 0.00000 + 12 6D-1 -0.05459 0.00000 0.00000 0.24944 0.00000 + 13 6D+2 0.00000 0.11754 0.04070 0.00000 -0.21504 + 14 6D-2 0.00000 -0.02551 0.22428 0.00000 0.05699 + 15 2 O 1S 0.00000 0.01007 0.02390 0.00000 -0.01245 + 16 2S 0.00000 -0.17376 -0.13842 0.00000 0.09700 + 17 3S 0.00000 0.63110 0.31820 0.00000 -0.21561 + 18 4PX 0.00000 0.03796 -0.21616 0.00000 0.27264 + 19 4PY 0.00000 -0.28988 -0.09981 0.00000 -0.04400 + 20 4PZ -0.17394 0.00000 0.00000 0.01130 0.00000 + 21 5PX 0.00000 0.21692 -0.26468 0.00000 -0.11600 + 22 5PY 0.00000 -0.00176 0.18745 0.00000 -0.12866 + 23 5PZ -0.23657 0.00000 0.00000 -0.14800 0.00000 + 24 6D 0 0.00000 -0.03289 -0.05686 0.00000 0.04098 + 25 6D+1 -0.00970 0.00000 0.00000 -0.00186 0.00000 + 26 6D-1 0.00970 0.00000 0.00000 -0.02662 0.00000 + 27 6D+2 0.00000 -0.07626 0.02826 0.00000 -0.04610 + 28 6D-2 0.00000 0.00288 -0.06116 0.00000 0.02504 + 29 3 H 1S 0.00000 -0.13173 -0.05575 0.00000 -0.41935 + 30 2S 0.00000 -0.28546 1.01287 0.00000 1.53504 + 31 3PX 0.00000 -0.04941 0.10111 0.00000 0.27088 + 32 3PY 0.00000 -0.01874 -0.11362 0.00000 -0.07255 + 33 3PZ 0.06585 0.00000 0.00000 -0.06212 0.00000 + 34 4 H 1S 0.00000 -0.38046 0.87503 0.00000 -0.61860 + 35 2S 0.00000 0.41915 -0.65712 0.00000 0.41093 + 36 3PX 0.00000 -0.04521 0.17487 0.00000 -0.20159 + 37 3PY 0.00000 -0.10961 -0.10091 0.00000 0.06816 + 38 3PZ -0.01118 0.00000 0.00000 0.02372 0.00000 + 39 5 H 1S -0.69238 -0.11500 0.12267 0.25261 -0.02490 + 40 2S -0.04337 0.01005 -0.61166 -1.51673 -0.47232 + 41 3PX -0.03944 0.01323 0.04244 0.12550 -0.03661 + 42 3PY -0.01328 -0.05580 0.05026 0.11827 0.02228 + 43 3PZ -0.00032 0.01915 0.10163 0.16991 0.05683 + 44 6 H 1S 0.69238 -0.11500 0.12267 -0.25261 -0.02490 + 45 2S 0.04337 0.01005 -0.61166 1.51673 -0.47232 + 46 3PX 0.03944 0.01323 0.04244 -0.12550 -0.03661 + 47 3PY 0.01328 -0.05580 0.05026 -0.11827 0.02228 + 48 3PZ -0.00032 -0.01915 -0.10163 0.16991 -0.05683 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.89880 1.11495 1.14936 1.16759 1.27519 + 1 1 C 1S 0.08492 -0.00406 0.00000 -0.09358 -0.01833 + 2 2S -0.66404 -0.10493 0.00000 -1.61326 -0.30941 + 3 3S 0.84568 0.03712 0.00000 4.65197 -0.37221 + 4 4PX -0.09790 -0.09212 0.00000 -0.02015 0.10097 + 5 4PY -0.18167 0.10856 0.00000 -0.25954 0.23763 + 6 4PZ 0.00000 0.00000 0.01461 0.00000 0.00000 + 7 5PX 0.13924 0.13756 0.00000 0.04250 -0.33256 + 8 5PY 0.42481 -0.02377 0.00000 0.37115 0.85985 + 9 5PZ 0.00000 0.00000 -0.10465 0.00000 0.00000 + 10 6D 0 0.12131 0.24888 0.00000 -0.01863 0.18879 + 11 6D+1 0.00000 0.00000 -0.32100 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.29823 0.00000 0.00000 + 13 6D+2 0.06407 -0.02935 0.00000 -0.03350 0.37988 + 14 6D-2 0.01138 -0.26713 0.00000 -0.13644 0.08460 + 15 2 O 1S -0.03555 -0.02311 0.00000 0.05048 -0.04564 + 16 2S 0.17863 -0.00304 0.00000 -0.27634 0.26058 + 17 3S 0.02528 0.49394 0.00000 -0.47649 0.14395 + 18 4PX 0.09233 -0.53013 0.00000 0.14715 0.02575 + 19 4PY 0.11862 -0.15124 0.00000 0.00326 -0.72628 + 20 4PZ 0.00000 0.00000 0.55844 0.00000 0.00000 + 21 5PX 0.01990 0.79410 0.00000 -0.32157 -0.26927 + 22 5PY 0.11259 0.09652 0.00000 -0.59881 1.63611 + 23 5PZ 0.00000 0.00000 -0.45633 0.00000 0.00000 + 24 6D 0 0.02279 -0.00057 0.00000 0.01716 0.02936 + 25 6D+1 0.00000 0.00000 -0.01292 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.02803 0.00000 0.00000 + 27 6D+2 -0.02576 0.02290 0.00000 0.03162 0.00424 + 28 6D-2 0.02073 0.00984 0.00000 0.02439 0.00362 + 29 3 H 1S 0.50816 -0.01372 0.00000 -0.56510 -0.18627 + 30 2S -0.33387 0.17166 0.00000 -0.80081 -0.25450 + 31 3PX -0.14470 0.09014 0.00000 -0.06021 -0.05743 + 32 3PY 0.01852 0.25249 0.00000 0.05392 -0.13952 + 33 3PZ 0.00000 0.00000 0.22769 0.00000 0.00000 + 34 4 H 1S -0.41533 -0.28692 0.00000 0.16567 0.03176 + 35 2S 0.53829 -0.32890 0.00000 -0.24518 0.84594 + 36 3PX -0.10861 0.28503 0.00000 0.02915 -0.20098 + 37 3PY 0.02285 0.00259 0.00000 0.23178 0.11045 + 38 3PZ 0.00000 0.00000 -0.00462 0.00000 0.00000 + 39 5 H 1S 0.62290 -0.05587 0.05523 -0.50101 -0.07688 + 40 2S -0.74482 -0.03939 0.07473 -0.79670 -0.10026 + 41 3PX 0.08482 -0.12184 -0.16400 0.00129 -0.00729 + 42 3PY 0.03136 -0.12689 0.23368 0.07350 -0.02234 + 43 3PZ 0.18718 0.13451 -0.02114 0.06445 -0.01550 + 44 6 H 1S 0.62290 -0.05587 -0.05523 -0.50101 -0.07688 + 45 2S -0.74482 -0.03939 -0.07473 -0.79670 -0.10026 + 46 3PX 0.08482 -0.12184 0.16400 0.00129 -0.00729 + 47 3PY 0.03136 -0.12689 -0.23368 0.07350 -0.02234 + 48 3PZ -0.18718 -0.13451 -0.02114 -0.06445 0.01550 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.32914 1.45143 1.59358 1.65877 1.67611 + 1 1 C 1S 0.00000 -0.04162 0.00000 0.01731 0.00000 + 2 2S 0.00000 -0.76738 0.00000 0.38677 0.00000 + 3 3S 0.00000 1.92637 0.00000 -0.52752 0.00000 + 4 4PX 0.00000 -0.08851 0.00000 0.01330 0.00000 + 5 4PY 0.00000 0.15888 0.00000 -0.15309 0.00000 + 6 4PZ 0.10886 0.00000 0.01202 0.00000 -0.00437 + 7 5PX 0.00000 -0.32330 0.00000 -0.27360 0.00000 + 8 5PY 0.00000 -0.33101 0.00000 -0.29772 0.00000 + 9 5PZ -0.65506 0.00000 0.47741 0.00000 0.00981 + 10 6D 0 0.00000 -0.04811 0.00000 -0.19927 0.00000 + 11 6D+1 -0.11324 0.00000 0.22127 0.00000 -0.00682 + 12 6D-1 0.44929 0.00000 -0.02646 0.00000 -0.00020 + 13 6D+2 0.00000 -0.07128 0.00000 -0.05581 0.00000 + 14 6D-2 0.00000 0.50930 0.00000 -0.03166 0.00000 + 15 2 O 1S 0.00000 -0.01868 0.00000 0.00382 0.00000 + 16 2S 0.00000 0.07595 0.00000 -0.16029 0.00000 + 17 3S 0.00000 0.00754 0.00000 0.31231 0.00000 + 18 4PX 0.00000 -0.41115 0.00000 -0.23450 0.00000 + 19 4PY 0.00000 0.05441 0.00000 -0.09609 0.00000 + 20 4PZ -0.72566 0.00000 0.22599 0.00000 -0.00305 + 21 5PX 0.00000 1.49739 0.00000 0.65965 0.00000 + 22 5PY 0.00000 -0.39173 0.00000 -0.49659 0.00000 + 23 5PZ 1.00055 0.00000 -0.80197 0.00000 0.01685 + 24 6D 0 0.00000 0.06502 0.00000 -0.01181 0.00000 + 25 6D+1 0.01537 0.00000 0.15108 0.00000 -0.00924 + 26 6D-1 -0.08057 0.00000 -0.01007 0.00000 0.00217 + 27 6D+2 0.00000 -0.02542 0.00000 -0.00851 0.00000 + 28 6D-2 0.00000 -0.08602 0.00000 0.08330 0.00000 + 29 3 H 1S 0.00000 -0.20865 0.00000 -0.01522 0.00000 + 30 2S 0.00000 -0.24940 0.00000 0.03263 0.00000 + 31 3PX 0.00000 -0.02816 0.00000 -0.16535 0.00000 + 32 3PY 0.00000 -0.10331 0.00000 -0.39180 0.00000 + 33 3PZ 0.08341 0.00000 0.10833 0.00000 0.58836 + 34 4 H 1S 0.00000 -0.84795 0.00000 -0.45647 0.00000 + 35 2S 0.00000 -0.35925 0.00000 -0.14435 0.00000 + 36 3PX 0.00000 0.07574 0.00000 0.34378 0.00000 + 37 3PY 0.00000 -0.42903 0.00000 0.56887 0.00000 + 38 3PZ 0.25720 0.00000 0.95644 0.00000 -0.03451 + 39 5 H 1S 0.01396 -0.28073 -0.18141 0.21893 -0.00171 + 40 2S 0.24476 -0.14812 -0.16863 0.15262 -0.00302 + 41 3PX -0.07420 0.11695 0.00712 -0.18492 0.52311 + 42 3PY 0.12365 0.03674 -0.11197 0.33492 0.04842 + 43 3PZ -0.03354 -0.06028 0.03673 -0.04160 -0.31042 + 44 6 H 1S -0.01396 -0.28073 0.18141 0.21893 0.00171 + 45 2S -0.24476 -0.14812 0.16863 0.15262 0.00302 + 46 3PX 0.07420 0.11695 -0.00712 -0.18492 -0.52311 + 47 3PY -0.12365 0.03674 0.11197 0.33492 -0.04842 + 48 3PZ -0.03354 0.06028 0.03673 0.04160 -0.31042 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.86375 1.90389 1.93416 1.94395 2.01049 + 1 1 C 1S 0.00000 0.00829 0.02052 0.00000 0.03621 + 2 2S 0.00000 -0.07571 0.00529 0.00000 0.33196 + 3 3S 0.00000 -0.03677 -0.46937 0.00000 -1.47114 + 4 4PX 0.00000 -0.08059 0.07269 0.00000 -0.10623 + 5 4PY 0.00000 0.09168 0.16635 0.00000 0.09785 + 6 4PZ -0.04964 0.00000 0.00000 -0.15477 0.00000 + 7 5PX 0.00000 1.02939 -0.74106 0.00000 -0.38278 + 8 5PY 0.00000 0.70771 0.96182 0.00000 0.34172 + 9 5PZ 1.14932 0.00000 0.00000 0.31143 0.00000 + 10 6D 0 0.00000 0.60024 -0.02529 0.00000 0.57191 + 11 6D+1 0.33843 0.00000 0.00000 0.48562 0.00000 + 12 6D-1 -0.14710 0.00000 0.00000 0.76788 0.00000 + 13 6D+2 0.00000 0.09907 0.80178 0.00000 0.20615 + 14 6D-2 0.00000 0.15727 -0.18793 0.00000 0.46530 + 15 2 O 1S 0.00000 -0.02156 -0.04131 0.00000 -0.01603 + 16 2S 0.00000 -0.08929 -0.30777 0.00000 -0.95197 + 17 3S 0.00000 0.69833 1.49697 0.00000 2.15070 + 18 4PX 0.00000 0.14543 -0.05561 0.00000 0.15920 + 19 4PY 0.00000 0.34978 0.39703 0.00000 -0.02876 + 20 4PZ 0.08229 0.00000 0.00000 0.16718 0.00000 + 21 5PX 0.00000 -0.36278 0.44566 0.00000 0.46449 + 22 5PY 0.00000 -0.01548 0.06515 0.00000 0.36670 + 23 5PZ -0.43418 0.00000 0.00000 0.05412 0.00000 + 24 6D 0 0.00000 0.01501 0.01521 0.00000 0.13816 + 25 6D+1 0.03415 0.00000 0.00000 -0.01230 0.00000 + 26 6D-1 0.09778 0.00000 0.00000 -0.15197 0.00000 + 27 6D+2 0.00000 0.00534 0.03478 0.00000 0.02014 + 28 6D-2 0.00000 0.00191 0.05944 0.00000 -0.02504 + 29 3 H 1S 0.00000 0.47816 -0.67176 0.00000 0.28081 + 30 2S 0.00000 0.17763 -0.06734 0.00000 -0.16495 + 31 3PX 0.00000 -0.34997 0.24054 0.00000 0.02153 + 32 3PY 0.00000 -0.43972 -0.35996 0.00000 0.52308 + 33 3PZ -0.48016 0.00000 0.00000 0.05065 0.00000 + 34 4 H 1S 0.00000 0.08073 -0.38961 0.00000 -0.55338 + 35 2S 0.00000 -0.07748 0.09124 0.00000 -0.07559 + 36 3PX 0.00000 0.01752 0.19045 0.00000 0.36087 + 37 3PY 0.00000 -0.06273 0.11823 0.00000 0.22271 + 38 3PZ 0.08725 0.00000 0.00000 -0.26692 0.00000 + 39 5 H 1S -0.39782 -0.45228 0.09787 -0.53843 -0.00252 + 40 2S -0.31408 -0.13504 0.00367 0.19469 0.28706 + 41 3PX -0.02798 -0.34167 0.19103 -0.08062 0.26366 + 42 3PY 0.47752 -0.17291 -0.23948 -0.39292 0.04561 + 43 3PZ -0.43883 0.00535 0.04139 -0.13552 -0.22269 + 44 6 H 1S 0.39782 -0.45228 0.09787 0.53843 -0.00252 + 45 2S 0.31408 -0.13504 0.00367 -0.19469 0.28706 + 46 3PX 0.02798 -0.34167 0.19103 0.08062 0.26366 + 47 3PY -0.47752 -0.17291 -0.23948 0.39292 0.04561 + 48 3PZ -0.43883 -0.00535 -0.04139 -0.13552 0.22269 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 2.13269 2.28936 2.35992 2.39750 2.50937 + 1 1 C 1S 0.02634 -0.00397 0.00000 0.01162 -0.00748 + 2 2S 0.04795 0.09582 0.00000 0.36693 -0.12046 + 3 3S -1.39412 -0.16056 0.00000 -0.76014 0.30046 + 4 4PX 0.04907 -0.02702 0.00000 0.01829 0.27410 + 5 4PY 0.32806 0.28930 0.00000 0.36105 0.07650 + 6 4PZ 0.00000 0.00000 -0.14175 0.00000 0.00000 + 7 5PX 0.63332 -0.16865 0.00000 0.24710 0.47390 + 8 5PY 0.22843 0.52439 0.00000 0.70197 -0.16406 + 9 5PZ 0.00000 0.00000 -0.66147 0.00000 0.00000 + 10 6D 0 0.25696 0.16636 0.00000 -0.65086 -0.22854 + 11 6D+1 0.00000 0.00000 0.93958 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.47468 0.00000 0.00000 + 13 6D+2 0.41429 -0.73760 0.00000 -0.01117 0.16135 + 14 6D-2 -0.44569 -0.42879 0.00000 0.43291 0.46781 + 15 2 O 1S -0.01266 -0.00375 0.00000 0.00734 -0.03201 + 16 2S -0.94041 -0.34690 0.00000 -1.14089 0.43934 + 17 3S 1.86805 0.89167 0.00000 1.62051 0.44025 + 18 4PX 0.08291 0.23327 0.00000 -0.10040 0.67039 + 19 4PY -0.07569 -0.33849 0.00000 -0.17539 -0.16678 + 20 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000 + 21 5PX -0.12815 -0.05176 0.00000 0.14349 0.18156 + 22 5PY 1.07344 0.36544 0.00000 0.52858 -0.16534 + 23 5PZ 0.00000 0.00000 0.22306 0.00000 0.00000 + 24 6D 0 0.12588 0.07117 0.00000 0.04236 0.10719 + 25 6D+1 0.00000 0.00000 0.08601 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.14360 0.00000 0.00000 + 27 6D+2 0.02014 -0.00943 0.00000 0.04365 -0.09935 + 28 6D-2 0.02023 0.10926 0.00000 -0.12123 -0.02546 + 29 3 H 1S 0.12631 0.10845 0.00000 -0.01345 0.18808 + 30 2S 0.54470 -0.18923 0.00000 0.12977 0.30564 + 31 3PX 0.05381 -0.27449 0.00000 -0.20010 0.31822 + 32 3PY -0.13643 -0.64587 0.00000 0.03717 0.16683 + 33 3PZ 0.00000 0.00000 0.94426 0.00000 0.00000 + 34 4 H 1S -0.14617 -0.12032 0.00000 -0.20656 -0.54831 + 35 2S -0.03375 -0.02197 0.00000 0.12628 -0.40678 + 36 3PX -0.11912 0.41293 0.00000 -0.26198 1.08463 + 37 3PY -0.67690 -0.20840 0.00000 0.09692 -0.34550 + 38 3PZ 0.00000 0.00000 -0.13751 0.00000 0.00000 + 39 5 H 1S 0.08411 -0.01276 0.01257 0.02934 -0.16387 + 40 2S -0.08743 -0.05316 0.32801 -0.14939 -0.13432 + 41 3PX -0.15101 0.50630 -0.49743 -0.22972 -0.25845 + 42 3PY 0.47554 -0.23849 0.25423 -0.38292 0.00104 + 43 3PZ 0.00090 0.00797 0.10132 0.53408 0.32305 + 44 6 H 1S 0.08411 -0.01276 -0.01257 0.02934 -0.16387 + 45 2S -0.08743 -0.05316 -0.32801 -0.14939 -0.13432 + 46 3PX -0.15101 0.50630 0.49743 -0.22972 -0.25845 + 47 3PY 0.47554 -0.23849 -0.25423 -0.38292 0.00104 + 48 3PZ -0.00090 -0.00797 0.10132 -0.53408 -0.32305 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.73916 2.74622 2.77059 3.30518 3.39843 + 1 1 C 1S 0.00000 -0.05277 0.01042 0.00000 0.00000 + 2 2S 0.00000 1.14991 -0.30746 0.00000 0.00000 + 3 3S 0.00000 1.83518 -0.38877 0.00000 0.00000 + 4 4PX 0.00000 0.31176 1.29548 0.00000 0.00000 + 5 4PY 0.00000 0.58774 -0.16429 0.00000 0.00000 + 6 4PZ 1.32565 0.00000 0.00000 -0.05830 0.24901 + 7 5PX 0.00000 0.18905 0.98408 0.00000 0.00000 + 8 5PY 0.00000 0.22587 -0.05534 0.00000 0.00000 + 9 5PZ 1.06944 0.00000 0.00000 -0.25041 0.04203 + 10 6D 0 0.00000 0.65605 0.82175 0.00000 0.00000 + 11 6D+1 1.03864 0.00000 0.00000 -0.27941 0.19510 + 12 6D-1 0.78595 0.00000 0.00000 0.35123 0.67323 + 13 6D+2 0.00000 0.35711 -0.85041 0.00000 0.00000 + 14 6D-2 0.00000 0.18869 0.59426 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00035 0.01258 0.00000 0.00000 + 16 2S 0.00000 0.40636 -0.12376 0.00000 0.00000 + 17 3S 0.00000 -0.60566 -0.20549 0.00000 0.00000 + 18 4PX 0.00000 -0.03629 -0.13536 0.00000 0.00000 + 19 4PY 0.00000 0.22538 0.00322 0.00000 0.00000 + 20 4PZ 0.05882 0.00000 0.00000 -0.04198 -0.00957 + 21 5PX 0.00000 -0.09877 -0.15427 0.00000 0.00000 + 22 5PY 0.00000 -0.26626 -0.10098 0.00000 0.00000 + 23 5PZ -0.07412 0.00000 0.00000 0.37183 0.07538 + 24 6D 0 0.00000 -0.03870 0.07596 0.00000 0.00000 + 25 6D+1 0.10743 0.00000 0.00000 0.91594 -0.49561 + 26 6D-1 -0.13599 0.00000 0.00000 0.46151 0.90713 + 27 6D+2 0.00000 -0.03860 -0.02330 0.00000 0.00000 + 28 6D-2 0.00000 -0.01880 -0.08921 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.40789 1.62203 0.00000 0.00000 + 30 2S 0.00000 -0.21846 0.77082 0.00000 0.00000 + 31 3PX 0.00000 -0.48186 1.43342 0.00000 0.00000 + 32 3PY 0.00000 0.18095 -0.51096 0.00000 0.00000 + 33 3PZ -0.00645 0.00000 0.00000 -0.12011 -0.02122 + 34 4 H 1S 0.00000 0.10348 0.18208 0.00000 0.00000 + 35 2S 0.00000 0.06586 -0.00435 0.00000 0.00000 + 36 3PX 0.00000 -0.08205 -0.24593 0.00000 0.00000 + 37 3PY 0.00000 0.09835 0.19140 0.00000 0.00000 + 38 3PZ -0.13511 0.00000 0.00000 -0.43096 0.29123 + 39 5 H 1S -1.22989 -0.97099 -0.46111 0.06365 -0.34305 + 40 2S -0.64092 -0.44700 -0.23735 0.09935 -0.02157 + 41 3PX 0.49593 0.48920 0.18770 0.07941 0.15653 + 42 3PY 0.49150 0.50155 0.13582 -0.15144 -0.07273 + 43 3PZ 0.91338 0.78478 0.29707 -0.00599 0.24758 + 44 6 H 1S 1.22989 -0.97099 -0.46111 -0.06365 0.34305 + 45 2S 0.64092 -0.44700 -0.23735 -0.09935 0.02157 + 46 3PX -0.49593 0.48920 0.18770 -0.07941 -0.15653 + 47 3PY -0.49150 0.50155 0.13582 0.15144 0.07273 + 48 3PZ 0.91338 -0.78478 -0.29707 -0.00599 0.24758 + 46 47 48 + V V V + Eigenvalues -- 3.43792 3.60097 4.08832 + 1 1 C 1S 0.02292 0.04362 0.00774 + 2 2S -0.23316 -0.15659 -0.01992 + 3 3S -0.59941 -0.73596 0.02570 + 4 4PX 0.13723 -0.05735 -0.03638 + 5 4PY 0.41697 0.42179 0.07942 + 6 4PZ 0.00000 0.00000 0.00000 + 7 5PX 0.07312 -0.12483 0.04699 + 8 5PY 0.26749 0.45275 0.15457 + 9 5PZ 0.00000 0.00000 0.00000 + 10 6D 0 0.28386 0.24325 -0.04163 + 11 6D+1 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 + 13 6D+2 0.18967 0.41588 0.18349 + 14 6D-2 0.50313 -0.39281 0.06787 + 15 2 O 1S -0.03133 -0.03047 0.03628 + 16 2S -0.47905 -0.37811 0.04774 + 17 3S 1.34747 1.22299 -1.28751 + 18 4PX 0.05424 0.07444 -0.37001 + 19 4PY -0.05876 0.01435 0.12975 + 20 4PZ 0.00000 0.00000 0.00000 + 21 5PX 0.42644 -0.11658 -1.03171 + 22 5PY 0.66051 0.55456 0.46844 + 23 5PZ 0.00000 0.00000 0.00000 + 24 6D 0 -0.81017 -0.45534 0.57804 + 25 6D+1 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 + 27 6D+2 -0.09418 -0.77608 -0.94033 + 28 6D-2 0.64391 -0.66406 0.63558 + 29 3 H 1S 0.27246 -0.16951 -0.10616 + 30 2S 0.11412 -0.04300 -0.08120 + 31 3PX 0.24193 -0.13855 -0.06987 + 32 3PY 0.11575 -0.09974 0.13722 + 33 3PZ 0.00000 0.00000 0.00000 + 34 4 H 1S -0.44327 -0.13436 1.61759 + 35 2S 0.01952 0.12916 0.33230 + 36 3PX 0.06598 0.19185 -1.03591 + 37 3PY -0.35869 0.25753 0.31741 + 38 3PZ 0.00000 0.00000 0.00000 + 39 5 H 1S -0.14385 0.08616 -0.01014 + 40 2S 0.00199 0.04827 -0.04484 + 41 3PX 0.01126 0.03823 -0.05171 + 42 3PY 0.02084 0.04748 -0.04892 + 43 3PZ 0.11240 -0.11294 0.03458 + 44 6 H 1S -0.14385 0.08616 -0.01014 + 45 2S 0.00199 0.04827 -0.04484 + 46 3PX 0.01126 0.03823 -0.05171 + 47 3PY 0.02084 0.04748 -0.04892 + 48 3PZ -0.11240 0.11294 -0.03458 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02879 + 2 2S -0.05273 0.14615 + 3 3S -0.04687 0.08192 0.04910 + 4 4PX 0.00047 -0.00280 0.00696 0.19496 + 5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651 + 8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734 + 14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225 + 15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843 + 16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919 + 17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896 + 18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847 + 19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705 + 22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591 + 28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410 + 29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831 + 30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900 + 31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384 + 32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847 + 35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952 + 36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390 + 37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 40 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430 + 44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 45 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430 + 6 7 8 9 10 + 6 4PZ 0.19017 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 -0.00599 0.01767 + 9 5PZ 0.07571 0.00000 0.00000 0.03039 + 10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117 + 11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000 + 12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000 + 13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112 + 14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049 + 15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259 + 16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516 + 17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387 + 18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206 + 19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277 + 20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000 + 21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228 + 22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850 + 23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000 + 24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034 + 25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000 + 26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000 + 27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044 + 28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015 + 29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496 + 30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209 + 31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024 + 32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035 + 33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000 + 34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009 + 35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063 + 36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004 + 37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047 + 38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000 + 39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551 + 40 2S 0.06407 0.01397 0.00433 0.02455 0.00261 + 41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007 + 42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014 + 43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040 + 44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551 + 45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261 + 46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007 + 47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014 + 48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00052 + 12 6D-1 0.00049 0.00168 + 13 6D+2 0.00000 0.00000 0.00260 + 14 6D-2 0.00000 0.00000 -0.00015 0.00129 + 15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286 + 16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711 + 17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566 + 18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886 + 19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252 + 20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084 + 22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890 + 23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027 + 25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000 + 26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087 + 28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083 + 29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627 + 30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343 + 31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002 + 32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035 + 33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458 + 35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153 + 36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749 + 37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143 + 38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125 + 40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221 + 41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009 + 42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063 + 43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019 + 44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125 + 45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221 + 46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009 + 47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063 + 48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019 + 16 17 18 19 20 + 16 2S 0.21795 + 17 3S 0.23596 0.27824 + 18 4PX -0.03993 -0.12071 0.28768 + 19 4PY -0.02761 -0.05211 0.03298 0.25945 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455 + 21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000 + 22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350 + 24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000 + 28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000 + 29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000 + 30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000 + 31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000 + 32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000 + 35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000 + 36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000 + 37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981 + 39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937 + 40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981 + 41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017 + 42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075 + 43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033 + 44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937 + 45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981 + 46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017 + 47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075 + 48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033 + 21 22 23 24 25 + 21 5PX 0.10422 + 22 5PY 0.04831 0.11171 + 23 5PZ 0.00000 0.00000 0.24427 + 24 6D 0 -0.00409 -0.00413 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019 + 26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016 + 27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000 + 28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000 + 29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000 + 30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000 + 31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000 + 32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001 + 34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000 + 35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000 + 36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000 + 37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000 + 38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043 + 39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064 + 40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076 + 41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000 + 42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001 + 43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001 + 44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064 + 45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076 + 46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000 + 47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001 + 48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001 + 26 27 28 29 30 + 26 6D-1 0.00020 + 27 6D+2 0.00000 0.00071 + 28 6D-2 0.00000 -0.00019 0.00032 + 29 3 H 1S 0.00000 0.00057 -0.00378 0.19306 + 30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524 + 31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402 + 32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143 + 33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404 + 35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016 + 36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168 + 37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050 + 38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149 + 42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044 + 43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116 + 44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149 + 47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044 + 48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116 + 31 32 33 34 35 + 31 3PX 0.00114 + 32 3PY -0.00027 0.00015 + 33 3PZ 0.00000 0.00000 0.00020 + 34 4 H 1S -0.00011 -0.00083 0.00000 0.19247 + 35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086 + 36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435 + 37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133 + 38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326 + 40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321 + 41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046 + 42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052 + 43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019 + 44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326 + 45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321 + 46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046 + 47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052 + 48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019 + 36 37 38 39 40 + 36 3PX 0.00323 + 37 3PY -0.00111 0.00100 + 38 3PZ 0.00000 0.00000 0.00097 + 39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498 + 40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610 + 41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187 + 42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180 + 43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384 + 44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618 + 45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469 + 46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202 + 47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116 + 48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048 + 41 42 43 44 45 + 41 3PX 0.00037 + 42 3PY 0.00019 0.00023 + 43 3PZ 0.00035 0.00032 0.00089 + 44 6 H 1S 0.00268 0.00127 -0.00404 0.19498 + 45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610 + 46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187 + 47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180 + 48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384 + 46 47 48 + 46 3PX 0.00037 + 47 3PY 0.00019 0.00023 + 48 3PZ -0.00035 -0.00032 0.00089 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02879 + 2 2S -0.05273 0.14615 + 3 3S -0.04687 0.08192 0.04910 + 4 4PX 0.00047 -0.00280 0.00696 0.19496 + 5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651 + 8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734 + 14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225 + 15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843 + 16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919 + 17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896 + 18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847 + 19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705 + 22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591 + 28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410 + 29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831 + 30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900 + 31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384 + 32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847 + 35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952 + 36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390 + 37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 40 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430 + 44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244 + 45 2S -0.00325 0.00857 0.00838 0.03485 0.01939 + 46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175 + 47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183 + 48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430 + 6 7 8 9 10 + 6 4PZ 0.19017 + 7 5PX 0.00000 0.03923 + 8 5PY 0.00000 -0.00599 0.01767 + 9 5PZ 0.07571 0.00000 0.00000 0.03039 + 10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117 + 11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000 + 12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000 + 13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112 + 14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049 + 15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259 + 16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516 + 17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387 + 18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206 + 19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277 + 20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000 + 21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228 + 22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850 + 23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000 + 24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034 + 25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000 + 26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000 + 27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044 + 28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015 + 29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496 + 30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209 + 31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024 + 32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035 + 33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000 + 34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009 + 35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063 + 36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004 + 37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047 + 38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000 + 39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551 + 40 2S 0.06407 0.01397 0.00433 0.02455 0.00261 + 41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007 + 42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014 + 43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040 + 44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551 + 45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261 + 46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007 + 47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014 + 48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00052 + 12 6D-1 0.00049 0.00168 + 13 6D+2 0.00000 0.00000 0.00260 + 14 6D-2 0.00000 0.00000 -0.00015 0.00129 + 15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286 + 16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711 + 17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566 + 18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886 + 19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252 + 20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084 + 22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890 + 23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027 + 25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000 + 26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087 + 28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083 + 29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627 + 30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343 + 31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002 + 32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035 + 33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458 + 35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153 + 36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749 + 37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143 + 38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125 + 40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221 + 41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009 + 42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063 + 43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019 + 44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125 + 45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221 + 46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009 + 47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063 + 48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019 + 16 17 18 19 20 + 16 2S 0.21795 + 17 3S 0.23596 0.27824 + 18 4PX -0.03993 -0.12071 0.28768 + 19 4PY -0.02761 -0.05211 0.03298 0.25945 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455 + 21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000 + 22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350 + 24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695 + 27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000 + 28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000 + 29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000 + 30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000 + 31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000 + 32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000 + 35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000 + 36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000 + 37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981 + 39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937 + 40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981 + 41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017 + 42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075 + 43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033 + 44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937 + 45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981 + 46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017 + 47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075 + 48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033 + 21 22 23 24 25 + 21 5PX 0.10422 + 22 5PY 0.04831 0.11171 + 23 5PZ 0.00000 0.00000 0.24427 + 24 6D 0 -0.00409 -0.00413 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019 + 26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016 + 27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000 + 28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000 + 29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000 + 30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000 + 31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000 + 32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001 + 34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000 + 35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000 + 36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000 + 37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000 + 38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043 + 39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064 + 40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076 + 41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000 + 42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001 + 43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001 + 44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064 + 45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076 + 46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000 + 47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001 + 48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001 + 26 27 28 29 30 + 26 6D-1 0.00020 + 27 6D+2 0.00000 0.00071 + 28 6D-2 0.00000 -0.00019 0.00032 + 29 3 H 1S 0.00000 0.00057 -0.00378 0.19306 + 30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524 + 31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402 + 32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143 + 33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404 + 35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016 + 36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168 + 37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050 + 38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149 + 42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044 + 43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116 + 44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760 + 45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142 + 46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149 + 47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044 + 48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116 + 31 32 33 34 35 + 31 3PX 0.00114 + 32 3PY -0.00027 0.00015 + 33 3PZ 0.00000 0.00000 0.00020 + 34 4 H 1S -0.00011 -0.00083 0.00000 0.19247 + 35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086 + 36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435 + 37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133 + 38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326 + 40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321 + 41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046 + 42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052 + 43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019 + 44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326 + 45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321 + 46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046 + 47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052 + 48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019 + 36 37 38 39 40 + 36 3PX 0.00323 + 37 3PY -0.00111 0.00100 + 38 3PZ 0.00000 0.00000 0.00097 + 39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498 + 40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610 + 41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187 + 42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180 + 43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384 + 44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618 + 45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469 + 46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202 + 47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116 + 48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048 + 41 42 43 44 45 + 41 3PX 0.00037 + 42 3PY 0.00019 0.00023 + 43 3PZ 0.00035 0.00032 0.00089 + 44 6 H 1S 0.00268 0.00127 -0.00404 0.19498 + 45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610 + 46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187 + 47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180 + 48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384 + 46 47 48 + 46 3PX 0.00037 + 47 3PY 0.00019 0.00023 + 48 3PZ -0.00035 -0.00032 0.00089 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05758 + 2 2S -0.02174 0.29230 + 3 3S -0.01684 0.13114 0.09819 + 4 4PX 0.00000 0.00000 0.00000 0.38992 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.29201 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09162 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05143 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00007 0.00059 0.00000 -0.00074 + 16 2S -0.00001 0.00069 -0.00591 0.00000 0.01242 + 17 3S -0.00013 -0.00134 -0.01245 0.00000 0.01604 + 18 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 + 19 4PY -0.00029 0.01689 0.00662 0.00000 0.06254 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00494 0.00000 + 22 5PY -0.00428 0.04149 0.01428 0.00000 0.07132 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00001 0.00036 0.00005 0.00000 0.00056 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00004 0.00105 0.00022 0.00000 0.00185 + 28 6D-2 0.00000 0.00000 0.00000 0.00078 0.00000 + 29 3 H 1S -0.00372 0.05094 0.03497 0.12627 0.00876 + 30 2S -0.00090 0.01288 0.00742 0.02564 0.00110 + 31 3PX -0.00091 0.00730 0.00247 0.00673 0.00135 + 32 3PY -0.00007 0.00054 0.00013 0.00129 0.00070 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00002 -0.00110 -0.00538 -0.00082 -0.00301 + 35 2S 0.00010 -0.00119 -0.00172 -0.00221 -0.00506 + 36 3PX 0.00000 -0.00010 -0.00032 0.00001 -0.00031 + 37 3PY 0.00000 0.00009 -0.00011 0.00015 0.00071 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577 + 40 2S -0.00058 0.00804 0.01226 0.00642 0.00314 + 41 3PX -0.00020 0.00161 0.00056 0.00053 0.00037 + 42 3PY -0.00014 0.00112 0.00036 0.00041 0.00045 + 43 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170 + 44 6 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577 + 45 2S -0.00058 0.00804 0.01226 0.00642 0.00314 + 46 3PX -0.00020 0.00161 0.00056 0.00053 0.00037 + 47 3PY -0.00014 0.00112 0.00036 0.00041 0.00045 + 48 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170 + 6 7 8 9 10 + 6 4PZ 0.38034 + 7 5PX 0.00000 0.07845 + 8 5PY 0.00000 0.00000 0.03534 + 9 5PZ 0.08037 0.00000 0.00000 0.06078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00233 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00051 0.00000 -0.00014 + 16 2S 0.00000 0.00000 0.00744 0.00000 0.00149 + 17 3S 0.00000 0.00000 0.01185 0.00000 0.00103 + 18 4PX 0.00000 0.00230 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.01099 0.00000 0.00349 + 20 4PZ -0.00014 0.00000 0.00000 0.00212 0.00000 + 21 5PX 0.00000 0.00217 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.01136 0.00000 0.00094 + 23 5PZ -0.00679 0.00000 0.00000 0.00074 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00067 0.00000 0.00000 0.00028 0.00000 + 27 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00005 + 28 6D-2 0.00000 0.00040 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.07840 0.00861 0.00000 0.00200 + 30 2S 0.00000 0.02781 0.00252 0.00000 0.00016 + 31 3PX 0.00000 -0.00004 0.00038 0.00000 0.00004 + 32 3PY 0.00000 0.00024 0.00017 0.00000 0.00002 + 33 3PZ 0.00273 0.00000 0.00000 0.00143 0.00000 + 34 4 H 1S 0.00000 -0.00066 -0.01251 0.00000 0.00001 + 35 2S 0.00000 -0.00320 -0.00825 0.00000 -0.00006 + 36 3PX 0.00000 -0.00002 -0.00065 0.00000 0.00000 + 37 3PY 0.00000 0.00042 0.00035 0.00000 0.00007 + 38 3PZ -0.00001 0.00000 0.00000 0.00005 0.00000 + 39 5 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215 + 40 2S 0.02175 0.00657 0.00179 0.02125 0.00020 + 41 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003 + 42 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006 + 43 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011 + 44 6 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215 + 45 2S 0.02175 0.00657 0.00179 0.02125 0.00020 + 46 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003 + 47 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006 + 48 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011 + 11 12 13 14 15 + 11 6D+1 0.00105 + 12 6D-1 0.00000 0.00337 + 13 6D+2 0.00000 0.00000 0.00520 + 14 6D-2 0.00000 0.00000 0.00000 0.00257 + 15 2 O 1S 0.00000 0.00000 -0.00050 0.00000 2.08571 + 16 2S 0.00000 0.00000 0.00538 0.00000 -0.03923 + 17 3S 0.00000 0.00000 0.00497 0.00000 -0.04252 + 18 4PX 0.00000 0.00000 0.00000 0.00503 0.00000 + 19 4PY 0.00000 0.00000 0.00926 0.00000 0.00000 + 20 4PZ 0.00000 0.00670 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00664 0.00000 + 22 5PY 0.00000 0.00000 0.00226 0.00000 0.00000 + 23 5PZ 0.00000 0.01162 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00011 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00027 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00005 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00560 0.00260 0.00001 + 30 2S 0.00000 0.00000 0.00041 0.00027 0.00011 + 31 3PX 0.00000 0.00000 0.00005 0.00009 0.00000 + 32 3PY 0.00000 0.00000 -0.00008 -0.00017 0.00000 + 33 3PZ -0.00028 0.00008 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.00046 0.00191 -0.00242 + 35 2S 0.00000 0.00000 -0.00032 0.00040 0.00020 + 36 3PX 0.00000 0.00000 -0.00004 0.00008 -0.00148 + 37 3PY 0.00000 0.00000 0.00007 0.00021 -0.00009 + 38 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000 + 40 2S 0.00034 0.00042 0.00000 0.00012 -0.00006 + 41 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000 + 42 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 43 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000 + 44 6 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000 + 45 2S 0.00034 0.00042 0.00000 0.00012 -0.00006 + 46 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000 + 47 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000 + 48 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000 + 16 17 18 19 20 + 16 2S 0.43589 + 17 3S 0.37386 0.55647 + 18 4PX 0.00000 0.00000 0.57535 + 19 4PY 0.00000 0.00000 0.00000 0.51890 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80910 + 21 5PX 0.00000 0.00000 0.16895 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.16780 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31429 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00027 -0.00335 -0.00040 -0.00017 0.00000 + 30 2S -0.00167 -0.00832 -0.00186 -0.00035 0.00000 + 31 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 + 32 3PY 0.00001 -0.00005 -0.00003 0.00008 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.03003 0.00066 0.10750 0.01019 0.00000 + 35 2S -0.00231 -0.01762 0.00847 0.00163 0.00000 + 36 3PX 0.01220 0.00745 0.01282 0.00366 0.00000 + 37 3PY 0.00072 -0.00039 0.00488 0.00197 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00767 + 39 5 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032 + 40 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199 + 41 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 42 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001 + 43 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 + 44 6 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032 + 45 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199 + 46 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 + 47 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001 + 48 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 + 21 22 23 24 25 + 21 5PX 0.20844 + 22 5PY 0.00000 0.22343 + 23 5PZ 0.00000 0.00000 0.48853 + 24 6D 0 0.00000 0.00000 0.00000 0.00051 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00467 0.00093 0.00000 0.00003 0.00000 + 30 2S -0.00645 0.00167 0.00000 0.00003 0.00000 + 31 3PX -0.00001 0.00005 0.00000 0.00000 0.00000 + 32 3PY -0.00034 0.00070 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 + 34 4 H 1S 0.12181 0.00592 0.00000 0.00081 0.00000 + 35 2S 0.01661 0.00258 0.00000 0.00001 0.00000 + 36 3PX 0.00129 0.00148 0.00000 0.00005 0.00000 + 37 3PY 0.00255 0.00406 0.00000 0.00002 0.00000 + 38 3PZ 0.00000 0.00000 0.01199 0.00000 0.00026 + 39 5 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000 + 40 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001 + 41 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000 + 42 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000 + 43 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000 + 44 6 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000 + 45 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001 + 46 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000 + 47 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000 + 48 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00040 + 27 6D+2 0.00000 0.00141 + 28 6D-2 0.00000 0.00000 0.00065 + 29 3 H 1S 0.00000 -0.00001 0.00010 0.38613 + 30 2S 0.00000 -0.00003 0.00006 0.09074 0.05047 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00288 0.00012 0.00007 0.00206 + 35 2S 0.00000 0.00008 0.00002 0.00178 0.00359 + 36 3PX 0.00000 0.00013 0.00006 0.00000 0.00009 + 37 3PY 0.00000 0.00008 0.00014 0.00000 0.00003 + 38 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804 + 40 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150 + 41 3PX 0.00000 0.00000 0.00000 0.00070 0.00038 + 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 43 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 + 44 6 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804 + 45 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150 + 46 3PX 0.00000 0.00000 0.00000 0.00070 0.00038 + 47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 + 31 32 33 34 35 + 31 3PX 0.00228 + 32 3PY 0.00000 0.00030 + 33 3PZ 0.00000 0.00000 0.00041 + 34 4 H 1S 0.00000 0.00000 0.00000 0.38494 + 35 2S 0.00005 0.00001 0.00000 0.05454 0.02172 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065 + 40 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192 + 41 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001 + 42 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 43 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001 + 44 6 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065 + 45 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192 + 46 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001 + 47 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 + 48 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001 + 36 37 38 39 40 + 36 3PX 0.00645 + 37 3PY 0.00000 0.00200 + 38 3PZ 0.00000 0.00000 0.00194 + 39 5 H 1S 0.00000 -0.00002 -0.00002 0.38995 + 40 2S -0.00001 -0.00018 -0.00013 0.10601 0.07220 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 -0.00002 -0.00002 -0.00304 -0.01182 + 45 2S -0.00001 -0.00018 -0.00013 -0.01182 -0.01469 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00000 0.00061 0.00014 + 41 42 43 44 45 + 41 3PX 0.00075 + 42 3PY 0.00000 0.00046 + 43 3PZ 0.00000 0.00000 0.00177 + 44 6 H 1S 0.00000 0.00000 0.00061 0.38995 + 45 2S 0.00000 0.00000 0.00014 0.10601 0.07220 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00075 + 47 3PY 0.00000 0.00046 + 48 3PZ 0.00000 0.00000 0.00177 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99846 0.99923 0.99923 0.00000 + 2 2S 0.65719 0.32859 0.32859 0.00000 + 3 3S 0.37255 0.18628 0.18628 0.00000 + 4 4PX 0.70796 0.35398 0.35398 0.00000 + 5 4PY 0.55452 0.27726 0.27726 0.00000 + 6 4PZ 0.69296 0.34648 0.34648 0.00000 + 7 5PX 0.32752 0.16376 0.16376 0.00000 + 8 5PY 0.13771 0.06886 0.06886 0.00000 + 9 5PZ 0.29144 0.14572 0.14572 0.00000 + 10 6D 0 0.01577 0.00788 0.00788 0.00000 + 11 6D+1 0.00909 0.00455 0.00455 0.00000 + 12 6D-1 0.02998 0.01499 0.01499 0.00000 + 13 6D+2 0.03176 0.01588 0.01588 0.00000 + 14 6D-2 0.02179 0.01089 0.01089 0.00000 + 15 2 O 1S 1.99879 0.99940 0.99940 0.00000 + 16 2S 0.83221 0.41610 0.41610 0.00000 + 17 3S 0.89690 0.44845 0.44845 0.00000 + 18 4PX 0.88145 0.44073 0.44073 0.00000 + 19 4PY 0.80845 0.40422 0.40422 0.00000 + 20 4PZ 1.13510 0.56755 0.56755 0.00000 + 21 5PX 0.50559 0.25279 0.25279 0.00000 + 22 5PY 0.52018 0.26009 0.26009 0.00000 + 23 5PZ 0.79097 0.39549 0.39549 0.00000 + 24 6D 0 0.00250 0.00125 0.00125 0.00000 + 25 6D+1 0.00061 0.00030 0.00030 0.00000 + 26 6D-1 0.00154 0.00077 0.00077 0.00000 + 27 6D+2 0.00800 0.00400 0.00400 0.00000 + 28 6D-2 0.00241 0.00121 0.00121 0.00000 + 29 3 H 1S 0.76111 0.38055 0.38055 0.00000 + 30 2S 0.16881 0.08440 0.08440 0.00000 + 31 3PX 0.02030 0.01015 0.01015 0.00000 + 32 3PY 0.00350 0.00175 0.00175 0.00000 + 33 3PZ 0.00573 0.00286 0.00286 0.00000 + 34 4 H 1S 0.69221 0.34610 0.34610 0.00000 + 35 2S 0.06449 0.03224 0.03224 0.00000 + 36 3PX 0.04283 0.02141 0.02141 0.00000 + 37 3PY 0.01752 0.00876 0.00876 0.00000 + 38 3PZ 0.02163 0.01082 0.01082 0.00000 + 39 5 H 1S 0.76575 0.38288 0.38288 0.00000 + 40 2S 0.18877 0.09439 0.09439 0.00000 + 41 3PX 0.00833 0.00417 0.00417 0.00000 + 42 3PY 0.00532 0.00266 0.00266 0.00000 + 43 3PZ 0.01605 0.00803 0.00803 0.00000 + 44 6 H 1S 0.76575 0.38288 0.38288 0.00000 + 45 2S 0.18877 0.09439 0.09439 0.00000 + 46 3PX 0.00833 0.00417 0.00417 0.00000 + 47 3PY 0.00532 0.00266 0.00266 0.00000 + 48 3PZ 0.01605 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652 + 2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958 + 3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451 + 4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468 + 5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702 + 6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.151292 0.000000 + 2 O -0.384705 0.000000 + 3 H 0.040554 0.000000 + 4 H 0.161316 0.000000 + 5 H 0.015771 0.000000 + 6 H 0.015771 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.223389 0.000000 + 2 O -0.223389 0.000000 + Electronic spatial extent (au): = 83.8698 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.5305 YY= -13.0789 ZZ= -13.5276 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.1818 YY= -0.3665 ZZ= -0.8153 + XY= -2.1115 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891 + XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967 + XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647 + N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02 + Symmetry A' KE= 1.083673374090D+02 + Symmetry A" KE= 6.557800025167D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.550918 29.200392 + 2 O -11.276075 16.029751 + 3 O -1.351729 2.553103 + 4 O -0.919679 1.499531 + 5 O -0.683857 1.591826 + 6 O -0.612631 1.284463 + 7 O -0.586113 1.631982 + 8 O -0.495703 1.677083 + 9 O -0.442318 1.994437 + 10 V 0.184345 0.661494 + 11 V 0.223456 0.799064 + 12 V 0.266799 0.632320 + 13 V 0.267424 0.650586 + 14 V 0.365296 1.273612 + 15 V 0.627481 1.239129 + 16 V 0.643599 1.267797 + 17 V 0.728946 2.539585 + 18 V 0.803682 2.063072 + 19 V 0.858214 2.096077 + 20 V 0.896215 2.280432 + 21 V 0.898803 2.283660 + 22 V 1.114950 2.360692 + 23 V 1.149355 2.375083 + 24 V 1.167592 2.007929 + 25 V 1.275191 2.984651 + 26 V 1.329142 2.879216 + 27 V 1.451430 2.311788 + 28 V 1.593583 2.125727 + 29 V 1.658770 2.284695 + 30 V 1.676106 2.038959 + 31 V 1.863754 2.298460 + 32 V 1.903894 2.742633 + 33 V 1.934163 2.892413 + 34 V 1.943949 2.639876 + 35 V 2.010493 2.882292 + 36 V 2.132689 2.954453 + 37 V 2.289357 3.167519 + 38 V 2.359919 2.872378 + 39 V 2.397498 3.649208 + 40 V 2.509366 4.190303 + 41 V 2.739157 4.347006 + 42 V 2.746216 4.235878 + 43 V 2.770593 4.407246 + 44 V 3.305180 4.447509 + 45 V 3.398434 4.583406 + 46 V 3.437916 4.777743 + 47 V 3.600965 5.020995 + 48 V 4.088321 5.678321 + Total kinetic energy from orbitals= 1.149251374342D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:57:39 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1 + ,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1 + .,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1 + 0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF + =-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2 + -0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204 + 61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + The most important thing in communication is to hear what isn't being said. + -- Peter F. Drucker + Job cpu time: 0 days 0 hours 0 minutes 21.4 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:57:39 2019. diff --git a/Ref/Molecules/g09/VDZ/H3COH.xyz b/Ref/Molecules/g09/VDZ/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/H3CSH.inp b/Ref/Molecules/g09/VDZ/H3CSH.inp similarity index 86% rename from Ref/Molecules/g09/H3CSH.inp rename to Ref/Molecules/g09/VDZ/H3CSH.inp index 68694df..e0d5c85 100644 --- a/Ref/Molecules/g09/H3CSH.inp +++ b/Ref/Molecules/g09/VDZ/H3CSH.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/H3CSH.out b/Ref/Molecules/g09/VDZ/H3CSH.out new file mode 100644 index 0000000..c5d0ead --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H3CSH.out @@ -0,0 +1,2480 @@ + Entering Gaussian System, Link 0=g09 + Input=H3CSH.inp + Output=H3CSH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39912.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39913. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:57:40 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 19 S 1 bf 39 - 39 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 22 S 1 bf 44 - 44 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + There are 38 symmetry adapted cartesian basis functions of A' symmetry. + There are 16 symmetry adapted cartesian basis functions of A" symmetry. + There are 36 symmetry adapted basis functions of A' symmetry. + There are 16 symmetry adapted basis functions of A" symmetry. + 52 basis functions, 132 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16 + NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16 + Leave Link 302 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.479890162877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1877412. + IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585 + LenX= 32546585 LenY= 32543228 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.628312923654 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F + DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02 + ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.200D+00 0.800D+00 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F + DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03 + ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 + Coeff-Com: -0.241D-01 0.124D+00 0.900D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.120D+00 0.904D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F + DIIS: error= 6.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04 + ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 + Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff-Com: 0.108D+01 + Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 + Coeff: 0.108D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F + DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06 + ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff-Com: -0.178D+00 0.124D+01 + Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 + Coeff: -0.178D+00 0.124D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff-Com: -0.156D-01-0.275D+00 0.127D+01 + Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 + Coeff: -0.156D-01-0.275D+00 0.127D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.66D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08 + ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 + Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 + Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07 + + SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles + NFock= 11 Conv=0.61D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:57:41 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Largest valence mixing into a core orbital is 3.23D-04 + Largest core mixing into a valence orbital is 1.23D-04 + Range of M.O.s used for correlation: 7 52 + NBasis= 52 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.7145214981D-15 + Leave Link 801 at Mon Mar 25 23:57:42 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 317498 + LTotAB= 166239 MaxLAS= 417634 LenRXY= 0 + NonZer= 468757 LenScr= 1310720 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3225500 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33315231 + LASXX= 151259 LTotXX= 151259 LenRXX= 271093 + LTotAB= 119834 MaxLAS= 417634 LenRXY= 0 + NonZer= 422352 LenScr= 1179648 LnRSAI= 417634 + LnScr1= 1179648 LExtra= 0 Total= 3048023 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + alpha-beta T2 = 0.8443774832D-01 E2= -0.2224565155D+00 + beta-beta T2 = 0.1272285609D-01 E2= -0.3178183908D-01 + ANorm= 0.1053510067D+01 + E2 = -0.2860201936D+00 EUMP2 = -0.43801155462312D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43801155462D+03 + Leave Link 804 at Mon Mar 25 23:57:42 2019, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1801064. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.36916326D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9808426D-02 conv= 1.00D-05. + RLE energy= -0.2802724595 + E3= -0.31050719D-01 EROMP3= -0.43804260534D+03 + E4(SDQ)= -0.36977518D-02 ROMP4(SDQ)= -0.43804630309D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28015459 E(Corr)= -438.00568902 + NORM(A)= 0.10512090D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4704080D-01 conv= 1.00D-05. + RLE energy= -0.2859971183 + DE(Corr)= -0.31066281 E(CORR)= -438.03619724 Delta=-3.05D-02 + NORM(A)= 0.10532854D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8555279D-01 conv= 1.00D-05. + RLE energy= -0.3060553735 + DE(Corr)= -0.31208948 E(CORR)= -438.03762391 Delta=-1.43D-03 + NORM(A)= 0.10619098D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7369407D-01 conv= 1.00D-05. + RLE energy= -0.3208262754 + DE(Corr)= -0.31710189 E(CORR)= -438.04263632 Delta=-5.01D-03 + NORM(A)= 0.10696815D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8041968D-03 conv= 1.00D-05. + RLE energy= -0.3212050962 + DE(Corr)= -0.32108717 E(CORR)= -438.04662160 Delta=-3.99D-03 + NORM(A)= 0.10699495D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1648076D-03 conv= 1.00D-05. + RLE energy= -0.3211899946 + DE(Corr)= -0.32118988 E(CORR)= -438.04672431 Delta=-1.03D-04 + NORM(A)= 0.10699532D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6471746D-04 conv= 1.00D-05. + RLE energy= -0.3211906720 + DE(Corr)= -0.32118996 E(CORR)= -438.04672439 Delta=-8.26D-08 + NORM(A)= 0.10699551D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6415871D-04 conv= 1.00D-05. + RLE energy= -0.3211905325 + DE(Corr)= -0.32119089 E(CORR)= -438.04672532 Delta=-9.30D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3016071D-05 conv= 1.00D-05. + RLE energy= -0.3211901760 + DE(Corr)= -0.32119024 E(CORR)= -438.04672467 Delta= 6.50D-07 + NORM(A)= 0.10699548D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0498506D-05 conv= 1.00D-05. + RLE energy= -0.3211903353 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta=-9.00D-08 + NORM(A)= 0.10699549D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9287768D-06 conv= 1.00D-05. + RLE energy= -0.3211903455 + DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta= 8.92D-10 + NORM(A)= 0.10699550D+01 + CI/CC converged in 11 iterations to DelEn= 8.92D-10 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 + Largest amplitude= 3.81D-02 + Time for triples= 14.39 seconds. + T4(CCSD)= -0.83989251D-02 + T5(CCSD)= 0.17251635D-03 + CCSD(T)= -0.43805495117D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:58:23 2019, MaxMem= 33554432 cpu: 19.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386 + Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064 + Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996 + Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250 + Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668 + Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133 + Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798 + Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124 + Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 + 1 1 C 1S 0.00000 0.99735 -0.00009 0.00007 -0.00011 + 2 2S -0.00002 0.01830 -0.00021 -0.00024 0.00014 + 3 3S 0.00017 -0.00882 0.00253 0.00082 -0.00013 + 4 4PX 0.00000 -0.00007 0.00002 0.00003 0.00005 + 5 4PY 0.00001 -0.00013 0.00011 0.00005 -0.00018 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00006 0.00008 -0.00010 -0.00026 + 8 5PY -0.00012 0.00070 -0.00215 -0.00033 -0.00008 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00002 0.00022 0.00033 -0.00003 -0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00002 0.00038 0.00044 -0.00007 -0.00007 + 14 6D-2 -0.00001 0.00003 -0.00009 0.00001 0.00008 + 15 2 S 1S 1.00126 -0.00001 -0.27496 0.00022 0.00208 + 16 2S -0.00443 -0.00007 1.03572 -0.00072 -0.00766 + 17 3S 0.00083 -0.00017 0.03593 0.00038 0.00143 + 18 4S -0.00068 0.00180 -0.01566 -0.00084 -0.00087 + 19 5PX 0.00005 -0.00001 0.00509 0.72721 0.68088 + 20 5PY 0.00004 -0.00004 0.00451 -0.68065 0.72739 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00003 0.00002 0.00172 0.00868 0.00736 + 23 6PY 0.00000 0.00031 0.00112 -0.00823 0.00805 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00006 0.00005 -0.00196 -0.00078 -0.00052 + 26 7PY -0.00014 0.00100 -0.00272 0.00029 -0.00047 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 -0.00002 -0.00015 0.00003 -0.00025 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00004 0.00005 0.00055 0.00075 -0.00009 + 32 8D-2 -0.00001 -0.00001 -0.00019 -0.00002 0.00042 + 33 3 H 1S -0.00003 -0.00018 -0.00041 0.00021 0.00035 + 34 2S 0.00011 0.00010 0.00269 0.00028 0.00028 + 35 3PX 0.00006 0.00003 0.00097 -0.00004 -0.00021 + 36 3PY 0.00000 0.00007 0.00002 -0.00002 -0.00005 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00002 0.00008 -0.00030 -0.00009 0.00000 + 39 2S 0.00002 0.00127 0.00049 -0.00028 -0.00012 + 40 3PX 0.00000 -0.00038 0.00002 -0.00001 0.00003 + 41 3PY 0.00000 0.00010 -0.00003 0.00008 0.00001 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 44 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 45 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 46 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 47 3PZ 0.00000 0.00030 -0.00006 0.00000 -0.00002 + 48 6 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 + 49 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 + 50 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001 + 51 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007 + 52 3PZ 0.00000 -0.00030 0.00006 0.00000 0.00002 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 + 1 1 C 1S 0.00000 -0.14206 0.12069 -0.00627 0.00000 + 2 2S 0.00000 0.28204 -0.24630 0.01256 0.00000 + 3 3S 0.00000 0.18946 -0.18847 -0.00080 0.00000 + 4 4PX 0.00000 -0.00137 0.01331 0.35613 0.00000 + 5 4PY 0.00000 -0.05648 -0.11907 0.10713 0.00000 + 6 4PZ 0.00003 0.00000 0.00000 0.00000 0.42259 + 7 5PX 0.00000 0.00487 0.00536 0.17389 0.00000 + 8 5PY 0.00000 -0.02171 -0.04021 0.05269 0.00000 + 9 5PZ -0.00023 0.00000 0.00000 0.00000 0.19427 + 10 6D 0 0.00000 -0.00919 -0.00596 0.02001 0.00000 + 11 6D+1 -0.00003 0.00000 0.00000 0.00000 0.01984 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00620 + 13 6D+2 0.00000 -0.01377 -0.01128 -0.00309 0.00000 + 14 6D-2 0.00000 -0.00082 -0.00218 -0.00103 0.00000 + 15 2 S 1S 0.00000 0.04961 0.05134 -0.01054 0.00000 + 16 2S 0.00000 -0.18718 -0.19029 0.03935 0.00000 + 17 3S 0.00000 0.30698 0.32988 -0.07138 0.00000 + 18 4S 0.00000 0.28753 0.33211 -0.09643 0.00000 + 19 5PX 0.00000 -0.01588 -0.03486 -0.10314 0.00000 + 20 5PY 0.00000 -0.04276 0.02886 0.02924 0.00000 + 21 5PZ 0.99691 0.00000 0.00000 0.00000 -0.05636 + 22 6PX 0.00000 0.02581 0.06663 0.22346 0.00000 + 23 6PY 0.00000 0.08812 -0.06173 -0.06459 0.00000 + 24 6PZ 0.00919 0.00000 0.00000 0.00000 0.12684 + 25 7PX 0.00000 0.00838 0.01871 0.13174 0.00000 + 26 7PY 0.00000 0.03351 -0.03587 -0.01996 0.00000 + 27 7PZ 0.00003 0.00000 0.00000 0.00000 0.08362 + 28 8D 0 0.00000 -0.01907 -0.00038 -0.00705 0.00000 + 29 8D+1 0.00024 0.00000 0.00000 0.00000 0.00471 + 30 8D-1 0.00028 0.00000 0.00000 0.00000 0.02668 + 31 8D+2 0.00000 -0.02335 0.02621 0.03582 0.00000 + 32 8D-2 0.00000 0.00040 -0.00282 0.01981 0.00000 + 33 3 H 1S 0.00000 0.10959 0.17755 0.17403 0.00000 + 34 2S 0.00000 0.00616 0.03372 0.06035 0.00000 + 35 3PX 0.00000 -0.01760 -0.02116 -0.01165 0.00000 + 36 3PY 0.00000 0.00214 0.00217 0.00045 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00328 + 38 4 H 1S 0.00000 0.12676 -0.16092 -0.26094 0.00000 + 39 2S 0.00000 0.01206 -0.02393 -0.07600 0.00000 + 40 3PX 0.00000 0.01764 -0.01934 -0.01406 0.00000 + 41 3PY 0.00000 -0.00616 0.00270 0.00971 0.00000 + 42 3PZ 0.00002 0.00000 0.00000 0.00000 0.01291 + 43 5 H 1S 0.00007 0.12218 -0.15512 0.17642 0.30209 + 44 2S 0.00007 0.00900 -0.02398 0.05503 0.10413 + 45 3PX -0.00001 -0.00827 0.00887 0.00247 -0.01292 + 46 3PY -0.00001 -0.00740 0.00419 -0.00268 -0.00966 + 47 3PZ 0.00000 -0.01479 0.01619 -0.01464 -0.01241 + 48 6 H 1S -0.00007 0.12218 -0.15512 0.17642 -0.30209 + 49 2S -0.00007 0.00900 -0.02398 0.05503 -0.10413 + 50 3PX 0.00001 -0.00827 0.00887 0.00247 0.01292 + 51 3PY 0.00001 -0.00740 0.00419 -0.00268 0.00966 + 52 3PZ 0.00000 0.01479 -0.01619 0.01464 -0.01241 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.52369 -0.45423 -0.35386 0.15719 0.19638 + 1 1 C 1S 0.00501 -0.01417 0.00000 -0.09241 -0.09613 + 2 2S -0.01158 0.02942 0.00000 0.08624 0.08145 + 3 3S -0.05724 0.07677 0.00000 1.50359 1.56043 + 4 4PX -0.23087 -0.09718 0.00000 -0.00198 -0.00269 + 5 4PY 0.25962 -0.25093 0.00000 -0.02048 -0.12117 + 6 4PZ 0.00000 0.00000 -0.11009 0.00000 0.00000 + 7 5PX -0.11521 -0.04060 0.00000 -0.06645 0.00024 + 8 5PY 0.14570 -0.13962 0.00000 0.10583 -0.39179 + 9 5PZ 0.00000 0.00000 -0.06091 0.00000 0.00000 + 10 6D 0 0.00031 -0.01719 0.00000 0.00366 0.00002 + 11 6D+1 0.00000 0.00000 -0.00914 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.02822 0.00000 0.00000 + 13 6D+2 0.02822 -0.01213 0.00000 0.00512 0.00999 + 14 6D-2 -0.01099 -0.01276 0.00000 -0.00943 0.00863 + 15 2 S 1S -0.00661 -0.02394 0.00000 0.00963 -0.02233 + 16 2S 0.02566 0.09829 0.00000 -0.05874 0.15497 + 17 3S -0.04385 -0.14973 0.00000 0.03243 -0.04655 + 18 4S -0.06814 -0.33941 0.00000 0.52842 -1.29659 + 19 5PX -0.10573 -0.13416 0.00000 -0.08643 0.07809 + 20 5PY 0.11648 -0.15068 0.00000 0.06024 0.05625 + 21 5PZ 0.00000 0.00000 -0.24248 0.00000 0.00000 + 22 6PX 0.23257 0.29978 0.00000 0.17773 -0.16850 + 23 6PY -0.26197 0.34128 0.00000 -0.12591 -0.11611 + 24 6PZ 0.00000 0.00000 0.56025 0.00000 0.00000 + 25 7PX 0.13531 0.23977 0.00000 0.70963 -0.71331 + 26 7PY -0.13910 0.25402 0.00000 -0.39336 -0.57455 + 27 7PZ 0.00000 0.00000 0.56677 0.00000 0.00000 + 28 8D 0 -0.00203 -0.04301 0.00000 -0.01062 -0.03689 + 29 8D+1 0.00000 0.00000 0.01285 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00367 0.00000 0.00000 + 31 8D+2 0.07540 -0.01248 0.00000 -0.06288 -0.02892 + 32 8D-2 -0.02588 -0.00016 0.00000 0.00717 -0.02000 + 33 3 H 1S 0.27394 0.18263 0.00000 -0.11868 0.07366 + 34 2S 0.13874 0.07902 0.00000 -1.06079 1.25549 + 35 3PX -0.01885 -0.01150 0.00000 0.00317 -0.00991 + 36 3PY -0.00198 0.01072 0.00000 -0.01114 -0.00536 + 37 3PZ 0.00000 0.00000 0.02014 0.00000 0.00000 + 38 4 H 1S 0.27151 0.05017 0.00000 0.00733 -0.01311 + 39 2S 0.12358 0.02258 0.00000 -0.57408 -0.57885 + 40 3PX 0.01654 -0.00017 0.00000 -0.00807 -0.00957 + 41 3PY -0.00070 -0.00815 0.00000 0.00464 -0.00664 + 42 3PZ 0.00000 0.00000 -0.00355 0.00000 0.00000 + 43 5 H 1S -0.01751 -0.11330 -0.11529 -0.02109 -0.00147 + 44 2S -0.00893 -0.07275 -0.07499 -0.62722 -0.45218 + 45 3PX -0.00684 0.00096 0.00270 0.00379 0.00609 + 46 3PY 0.00739 -0.00272 0.00180 -0.00061 -0.00155 + 47 3PZ 0.00064 0.00880 0.00176 0.00895 0.00443 + 48 6 H 1S -0.01751 -0.11330 0.11529 -0.02109 -0.00147 + 49 2S -0.00893 -0.07275 0.07499 -0.62722 -0.45218 + 50 3PX -0.00684 0.00096 -0.00270 0.00379 0.00609 + 51 3PY 0.00739 -0.00272 -0.00180 -0.00061 -0.00155 + 52 3PZ -0.00064 -0.00880 0.00176 -0.00895 -0.00443 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.24414 0.25035 0.25064 0.50753 0.57139 + 1 1 C 1S 0.01247 -0.00951 0.00000 0.00887 -0.00100 + 2 2S 0.02800 -0.01130 0.00000 -0.04430 -0.06322 + 3 3S -0.59923 0.32936 0.00000 0.10794 -0.05333 + 4 4PX 0.13642 0.25895 0.00000 -0.10117 -0.23584 + 5 4PY -0.30079 0.15940 0.00000 0.04114 0.25057 + 6 4PZ 0.00000 0.00000 -0.29742 0.00000 0.00000 + 7 5PX 0.62101 1.28662 0.00000 0.37072 0.74919 + 8 5PY -1.06348 0.57597 0.00000 0.49764 -0.70689 + 9 5PZ 0.00000 0.00000 -1.44073 0.00000 0.00000 + 10 6D 0 0.00366 0.01296 0.00000 -0.06955 -0.02403 + 11 6D+1 0.00000 0.00000 -0.01333 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00797 0.00000 0.00000 + 13 6D+2 -0.00129 -0.00713 0.00000 -0.00796 0.11623 + 14 6D-2 -0.01078 0.00901 0.00000 -0.07755 -0.06627 + 15 2 S 1S -0.01323 0.00499 0.00000 0.01395 -0.00533 + 16 2S 0.07026 -0.02612 0.00000 -0.02447 -0.00503 + 17 3S -0.06308 0.02472 0.00000 0.14799 -0.08351 + 18 4S -0.57776 0.24403 0.00000 -0.06024 -0.12412 + 19 5PX -0.04770 0.02035 0.00000 0.02356 -0.03426 + 20 5PY 0.09141 -0.03691 0.00000 -0.05362 0.08857 + 21 5PZ 0.00000 0.00000 0.00301 0.00000 0.00000 + 22 6PX 0.11048 -0.02622 0.00000 -0.14685 0.17602 + 23 6PY -0.18288 0.07017 0.00000 0.19951 -0.37750 + 24 6PZ 0.00000 0.00000 -0.02280 0.00000 0.00000 + 25 7PX 0.22481 -0.32999 0.00000 0.13820 -0.42600 + 26 7PY -0.95133 0.44672 0.00000 0.08400 0.15834 + 27 7PZ 0.00000 0.00000 0.18340 0.00000 0.00000 + 28 8D 0 -0.01111 -0.02364 0.00000 0.19698 0.01714 + 29 8D+1 0.00000 0.00000 0.03192 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.04236 0.00000 0.00000 + 31 8D+2 -0.08513 0.06089 0.00000 -0.23825 0.24523 + 32 8D-2 0.02592 0.03615 0.00000 0.19533 0.23840 + 33 3 H 1S -0.13123 0.09038 0.00000 -0.71828 0.21002 + 34 2S -0.32407 0.18028 0.00000 0.88153 -0.31543 + 35 3PX -0.00394 0.00485 0.00000 -0.03187 -0.00189 + 36 3PY 0.00020 0.01315 0.00000 0.04812 0.08982 + 37 3PZ 0.00000 0.00000 0.00930 0.00000 0.00000 + 38 4 H 1S 0.07470 0.04206 0.00000 0.30152 0.64333 + 39 2S 1.56483 1.56083 0.00000 -0.16363 -0.24579 + 40 3PX 0.01696 0.01908 0.00000 -0.01403 -0.01893 + 41 3PY -0.00722 -0.00737 0.00000 0.04396 -0.00242 + 42 3PZ 0.00000 0.00000 0.00219 0.00000 0.00000 + 43 5 H 1S -0.01278 -0.03355 0.05013 -0.28001 -0.08080 + 44 2S 0.23226 -1.28169 1.83196 -0.07092 0.13962 + 45 3PX -0.00157 0.00520 -0.01062 0.00411 0.00767 + 46 3PY -0.00844 0.01062 -0.01033 -0.00658 -0.00515 + 47 3PZ -0.00201 0.01369 -0.01832 -0.02155 -0.00769 + 48 6 H 1S -0.01278 -0.03355 -0.05013 -0.28001 -0.08080 + 49 2S 0.23226 -1.28169 -1.83196 -0.07092 0.13962 + 50 3PX -0.00157 0.00520 0.01062 0.00411 0.00767 + 51 3PY -0.00844 0.01062 0.01033 -0.00658 -0.00515 + 52 3PZ 0.00201 -0.01369 -0.01832 0.02155 0.00769 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.58444 0.61704 0.68996 0.71777 0.78823 + 1 1 C 1S 0.00000 -0.01297 0.00172 0.00000 0.00000 + 2 2S 0.00000 0.12944 0.17349 0.00000 0.00000 + 3 3S 0.00000 0.06288 -0.64504 0.00000 0.00000 + 4 4PX 0.00000 -0.16050 0.04744 0.00000 0.00000 + 5 4PY 0.00000 -0.47439 -0.29872 0.00000 0.00000 + 6 4PZ -0.24784 0.00000 0.00000 0.08486 0.22152 + 7 5PX 0.00000 0.59258 0.00886 0.00000 0.00000 + 8 5PY 0.00000 0.89127 0.63963 0.00000 0.00000 + 9 5PZ 0.99024 0.00000 0.00000 -0.16763 -0.37821 + 10 6D 0 0.00000 -0.09055 0.01894 0.00000 0.00000 + 11 6D+1 -0.11877 0.00000 0.00000 -0.03728 0.01406 + 12 6D-1 -0.11635 0.00000 0.00000 0.06434 -0.09652 + 13 6D+2 0.00000 -0.03581 0.10491 0.00000 0.00000 + 14 6D-2 0.00000 -0.01347 0.04405 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00393 0.03252 0.00000 0.00000 + 16 2S 0.00000 0.04491 0.01353 0.00000 0.00000 + 17 3S 0.00000 0.13135 0.47409 0.00000 0.00000 + 18 4S 0.00000 0.17853 0.06728 0.00000 0.00000 + 19 5PX 0.00000 0.00455 0.16982 0.00000 0.00000 + 20 5PY 0.00000 -0.03611 0.21664 0.00000 0.00000 + 21 5PZ 0.04265 0.00000 0.00000 0.29772 0.03680 + 22 6PX 0.00000 0.05107 -0.66727 0.00000 0.00000 + 23 6PY 0.00000 0.22675 -0.83422 0.00000 0.00000 + 24 6PZ -0.12199 0.00000 0.00000 -1.20070 -0.12585 + 25 7PX 0.00000 -0.42772 0.65076 0.00000 0.00000 + 26 7PY 0.00000 -0.13229 1.19847 0.00000 0.00000 + 27 7PZ -0.22998 0.00000 0.00000 1.21052 0.07688 + 28 8D 0 0.00000 -0.43568 -0.12186 0.00000 0.00000 + 29 8D+1 -0.06939 0.00000 0.00000 -0.05659 0.86123 + 30 8D-1 0.32916 0.00000 0.00000 -0.20398 0.15918 + 31 8D+2 0.00000 -0.07361 -0.09646 0.00000 0.00000 + 32 8D-2 0.00000 0.09184 -0.14199 0.00000 0.00000 + 33 3 H 1S 0.00000 0.43377 0.00398 0.00000 0.00000 + 34 2S 0.00000 -0.25577 -0.02524 0.00000 0.00000 + 35 3PX 0.00000 0.01217 0.03560 0.00000 0.00000 + 36 3PY 0.00000 0.02484 -0.07201 0.00000 0.00000 + 37 3PZ -0.02235 0.00000 0.00000 -0.02589 0.19381 + 38 4 H 1S 0.00000 0.10046 0.12150 0.00000 0.00000 + 39 2S 0.00000 -0.03384 -0.01496 0.00000 0.00000 + 40 3PX 0.00000 0.00562 -0.03301 0.00000 0.00000 + 41 3PY 0.00000 -0.02347 -0.01489 0.00000 0.00000 + 42 3PZ 0.03628 0.00000 0.00000 0.02593 0.00369 + 43 5 H 1S -0.61964 -0.34798 -0.00072 -0.03563 -0.08656 + 44 2S 0.19534 0.04321 -0.10719 -0.06898 0.26081 + 45 3PX -0.02683 0.01037 0.02827 -0.01146 -0.02283 + 46 3PY -0.02158 0.01496 -0.03974 -0.03567 -0.05462 + 47 3PZ -0.01222 -0.00778 0.01232 0.00206 -0.03883 + 48 6 H 1S 0.61964 -0.34798 -0.00072 0.03563 0.08656 + 49 2S -0.19534 0.04321 -0.10719 0.06898 -0.26081 + 50 3PX 0.02683 0.01037 0.02827 0.01146 0.02283 + 51 3PY 0.02158 0.01496 -0.03974 0.03567 0.05462 + 52 3PZ -0.01222 0.00778 -0.01232 0.00206 -0.03883 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.79279 0.83342 0.85250 0.87135 0.88506 + 1 1 C 1S -0.03758 -0.02006 -0.01368 0.00000 -0.02256 + 2 2S 0.34284 0.06681 0.07418 0.00000 0.11360 + 3 3S -0.70750 -0.08395 -0.15245 0.00000 -0.26847 + 4 4PX -0.02677 0.46247 0.35139 0.00000 -0.62610 + 5 4PY -0.29841 -0.09581 0.01414 0.00000 0.01068 + 6 4PZ 0.00000 0.00000 0.00000 -0.82660 0.00000 + 7 5PX -0.03075 -1.29363 -0.21955 0.00000 1.46278 + 8 5PY 1.25252 0.24066 0.17680 0.00000 0.15973 + 9 5PZ 0.00000 0.00000 0.00000 2.02668 0.00000 + 10 6D 0 0.08825 -0.03608 -0.22593 0.00000 0.13588 + 11 6D+1 0.00000 0.00000 0.00000 0.18820 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.27280 0.00000 + 13 6D+2 0.01992 0.05939 0.13754 0.00000 -0.09324 + 14 6D-2 -0.04240 -0.20883 0.05779 0.00000 0.18264 + 15 2 S 1S -0.03748 -0.05352 -0.03454 0.00000 -0.05528 + 16 2S -0.11715 -0.15432 -0.09913 0.00000 -0.16810 + 17 3S -0.69801 -0.97370 -0.63119 0.00000 -1.02223 + 18 4S 1.28463 1.64875 0.98245 0.00000 1.73627 + 19 5PX -0.16795 0.13762 -0.02021 0.00000 0.12841 + 20 5PY 0.17900 -0.00419 -0.01776 0.00000 -0.01447 + 21 5PZ 0.00000 0.00000 0.00000 0.01396 0.00000 + 22 6PX 0.66741 -0.53645 0.08797 0.00000 -0.53736 + 23 6PY -0.69301 0.02902 0.06031 0.00000 0.06670 + 24 6PZ 0.00000 0.00000 0.00000 -0.05761 0.00000 + 25 7PX -0.85273 0.98471 0.00892 0.00000 0.83648 + 26 7PY 1.42657 0.02953 0.10048 0.00000 -0.05828 + 27 7PZ 0.00000 0.00000 0.00000 -0.19219 0.00000 + 28 8D 0 0.17220 0.03764 0.16471 0.00000 0.19344 + 29 8D+1 0.00000 0.00000 0.00000 0.26971 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 -0.22377 0.00000 + 31 8D+2 -0.20688 0.17474 0.04077 0.00000 0.09147 + 32 8D-2 0.12470 0.42934 -0.56404 0.00000 -0.20524 + 33 3 H 1S -0.17849 0.25588 0.04094 0.00000 0.18513 + 34 2S 0.67686 -0.94438 -0.34392 0.00000 -1.10622 + 35 3PX -0.07997 0.15617 0.00233 0.00000 0.12971 + 36 3PY -0.00134 0.03043 -0.12567 0.00000 0.00766 + 37 3PZ 0.00000 0.00000 0.00000 0.07150 0.00000 + 38 4 H 1S -0.38512 -0.09342 0.35609 0.00000 -0.24377 + 39 2S -0.10288 -0.91302 -0.68345 0.00000 1.43799 + 40 3PX 0.06007 -0.09996 -0.12175 0.00000 0.23244 + 41 3PY -0.06460 0.10809 -0.01786 0.00000 -0.06270 + 42 3PZ 0.00000 0.00000 0.00000 -0.01472 0.00000 + 43 5 H 1S -0.20598 -0.12744 -0.33212 0.11232 -0.12564 + 44 2S -0.15839 0.47048 0.37298 -1.48900 -0.52844 + 45 3PX -0.03764 -0.06041 0.06582 0.09779 0.00870 + 46 3PY -0.03318 -0.07442 -0.01678 0.11056 0.01527 + 47 3PZ -0.01913 -0.04554 -0.14536 0.17498 0.04831 + 48 6 H 1S -0.20598 -0.12744 -0.33212 -0.11232 -0.12564 + 49 2S -0.15839 0.47048 0.37298 1.48900 -0.52844 + 50 3PX -0.03764 -0.06041 0.06582 -0.09779 0.00870 + 51 3PY -0.03318 -0.07442 -0.01678 -0.11056 0.01527 + 52 3PZ 0.01913 0.04554 0.14536 0.17498 -0.04831 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 0.89647 0.91455 1.17668 1.25269 1.30740 + 1 1 C 1S 0.00000 0.04997 -0.01646 -0.03057 0.00000 + 2 2S 0.00000 -0.68230 -1.21867 0.26874 0.00000 + 3 3S 0.00000 1.35322 2.20377 0.03707 0.00000 + 4 4PX 0.00000 -0.04473 -0.00577 -0.05947 0.00000 + 5 4PY 0.00000 -0.60832 0.33582 -0.37027 0.00000 + 6 4PZ -0.17627 0.00000 0.00000 0.00000 -0.06777 + 7 5PX 0.00000 0.19283 -0.15745 0.19510 0.00000 + 8 5PY 0.00000 1.30584 0.38582 0.16840 0.00000 + 9 5PZ -0.23966 0.00000 0.00000 0.00000 0.71136 + 10 6D 0 0.00000 0.11886 0.02263 0.09620 0.00000 + 11 6D+1 0.26201 0.00000 0.00000 0.00000 0.26914 + 12 6D-1 -0.13719 0.00000 0.00000 0.00000 -0.40278 + 13 6D+2 0.00000 0.15035 0.07750 0.01201 0.00000 + 14 6D-2 0.00000 0.03552 -0.03624 -0.22981 0.00000 + 15 2 S 1S 0.00000 -0.02776 -0.04576 0.00940 0.00000 + 16 2S 0.00000 -0.11231 -0.19346 0.02044 0.00000 + 17 3S 0.00000 -0.55661 -0.94571 0.16245 0.00000 + 18 4S 0.00000 1.25243 1.33975 -0.18278 0.00000 + 19 5PX 0.00000 -0.02408 0.00131 -0.00750 0.00000 + 20 5PY 0.00000 -0.02274 0.05814 -0.02829 0.00000 + 21 5PZ 0.06898 0.00000 0.00000 0.00000 -0.01960 + 22 6PX 0.00000 0.10455 -0.05954 -0.00504 0.00000 + 23 6PY 0.00000 0.09864 -0.32587 0.17592 0.00000 + 24 6PZ -0.29572 0.00000 0.00000 0.00000 0.12212 + 25 7PX 0.00000 -0.16623 0.48248 0.11301 0.00000 + 26 7PY 0.00000 0.44677 0.45062 -0.31164 0.00000 + 27 7PZ 0.40063 0.00000 0.00000 0.00000 -0.37381 + 28 8D 0 0.00000 0.21464 -0.66795 -0.08192 0.00000 + 29 8D+1 -0.09678 0.00000 0.00000 0.00000 0.00727 + 30 8D-1 0.71017 0.00000 0.00000 0.00000 -0.57020 + 31 8D+2 0.00000 -0.02210 -0.01691 0.82513 0.00000 + 32 8D-2 0.00000 0.00698 -0.16744 -0.24453 0.00000 + 33 3 H 1S 0.00000 0.00338 -0.55677 -0.69731 0.00000 + 34 2S 0.00000 0.07441 -0.16211 0.31202 0.00000 + 35 3PX 0.00000 0.01469 -0.01235 -0.15592 0.00000 + 36 3PY 0.00000 -0.02002 0.07024 -0.11844 0.00000 + 37 3PZ -0.05457 0.00000 0.00000 0.00000 -0.09039 + 38 4 H 1S 0.00000 0.40724 -0.28413 -0.07827 0.00000 + 39 2S 0.00000 -0.66513 -0.57125 0.18119 0.00000 + 40 3PX 0.00000 -0.17691 -0.06002 0.08926 0.00000 + 41 3PY 0.00000 -0.01291 0.03162 0.14887 0.00000 + 42 3PZ -0.17454 0.00000 0.00000 0.00000 -0.15681 + 43 5 H 1S 0.35696 0.37603 -0.19127 -0.06622 -0.18792 + 44 2S -0.27414 -0.91102 -0.52960 -0.04476 -0.21084 + 45 3PX 0.12284 0.10636 0.00086 -0.05960 0.14795 + 46 3PY -0.03473 0.03141 0.01368 -0.12470 -0.32782 + 47 3PZ 0.03451 0.17396 0.06426 0.05516 0.06381 + 48 6 H 1S -0.35696 0.37603 -0.19127 -0.06622 0.18792 + 49 2S 0.27414 -0.91102 -0.52960 -0.04476 0.21084 + 50 3PX -0.12284 0.10636 0.00086 -0.05960 -0.14795 + 51 3PY 0.03473 0.03141 0.01368 -0.12470 0.32782 + 52 3PZ 0.03451 -0.17396 -0.06426 -0.05516 0.06381 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 1.33786 1.42533 1.66133 1.71197 1.72052 + 1 1 C 1S -0.02122 -0.14231 0.00000 0.00000 -0.00542 + 2 2S 0.11449 -1.54666 0.00000 0.00000 0.15009 + 3 3S 0.10940 4.99036 0.00000 0.00000 0.04426 + 4 4PX 0.06724 0.02056 0.00000 0.00000 0.12250 + 5 4PY -0.18289 -0.02909 0.00000 0.00000 -0.14251 + 6 4PZ 0.00000 0.00000 -0.00640 -0.00683 0.00000 + 7 5PX -0.68702 -0.00411 0.00000 0.00000 0.18315 + 8 5PY 0.05371 -0.82396 0.00000 0.00000 -0.09270 + 9 5PZ 0.00000 0.00000 0.04901 0.04371 0.00000 + 10 6D 0 -0.16634 0.06445 0.00000 0.00000 0.14998 + 11 6D+1 0.00000 0.00000 0.01829 -0.05408 0.00000 + 12 6D-1 0.00000 0.00000 0.00628 -0.07646 0.00000 + 13 6D+2 0.13229 0.05291 0.00000 0.00000 -0.01658 + 14 6D-2 0.41673 0.04059 0.00000 0.00000 0.11897 + 15 2 S 1S -0.00303 0.05760 0.00000 0.00000 0.00928 + 16 2S -0.02909 0.35472 0.00000 0.00000 0.05505 + 17 3S -0.08822 1.35123 0.00000 0.00000 0.21616 + 18 4S 0.21535 -3.27224 0.00000 0.00000 -0.43316 + 19 5PX 0.01699 0.00180 0.00000 0.00000 -0.00423 + 20 5PY 0.00013 0.01234 0.00000 0.00000 0.01112 + 21 5PZ 0.00000 0.00000 0.00101 0.01863 0.00000 + 22 6PX -0.16869 0.03807 0.00000 0.00000 0.03370 + 23 6PY 0.04791 -0.01678 0.00000 0.00000 0.02627 + 24 6PZ 0.00000 0.00000 -0.00091 -0.02344 0.00000 + 25 7PX 0.74364 -0.43868 0.00000 0.00000 -0.21806 + 26 7PY -0.24821 -1.51205 0.00000 0.00000 -0.40052 + 27 7PZ 0.00000 0.00000 -0.02274 -0.26074 0.00000 + 28 8D 0 -0.09027 0.55264 0.00000 0.00000 0.08267 + 29 8D+1 0.00000 0.00000 -0.02496 -0.51738 0.00000 + 30 8D-1 0.00000 0.00000 -0.00538 0.01108 0.00000 + 31 8D+2 0.49015 0.25277 0.00000 0.00000 -0.05275 + 32 8D-2 0.32722 0.05834 0.00000 0.00000 -0.50401 + 33 3 H 1S -0.54998 0.49034 0.00000 0.00000 0.05661 + 34 2S -0.02052 0.18390 0.00000 0.00000 0.10324 + 35 3PX -0.05609 -0.01688 0.00000 0.00000 0.07956 + 36 3PY 0.19379 0.03108 0.00000 0.00000 0.98476 + 37 3PZ 0.00000 0.00000 0.05573 1.04983 0.00000 + 38 4 H 1S -0.28402 -0.65249 0.00000 0.00000 0.25859 + 39 2S -0.15406 -0.42328 0.00000 0.00000 -0.05122 + 40 3PX -0.08884 -0.01357 0.00000 0.00000 -0.02388 + 41 3PY -0.36661 -0.00952 0.00000 0.00000 0.20905 + 42 3PZ 0.00000 0.00000 0.58946 -0.04336 0.00000 + 43 5 H 1S 0.03294 -0.70162 -0.02418 0.05144 -0.11864 + 44 2S 0.10764 -0.35340 -0.01170 -0.02747 0.07612 + 45 3PX 0.04900 0.00505 0.52218 0.00763 -0.13707 + 46 3PY 0.14618 -0.01138 0.03853 -0.06572 -0.00676 + 47 3PZ -0.11686 0.01466 -0.30931 0.05059 0.03741 + 48 6 H 1S 0.03294 -0.70162 0.02418 -0.05144 -0.11864 + 49 2S 0.10764 -0.35340 0.01170 0.02747 0.07612 + 50 3PX 0.04900 0.00505 -0.52218 -0.00763 -0.13707 + 51 3PY 0.14618 -0.01138 -0.03853 0.06572 -0.00676 + 52 3PZ 0.11686 -0.01466 -0.30931 0.05059 -0.03741 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 1.87116 1.87774 1.90798 1.98686 2.00726 + 1 1 C 1S 0.00000 -0.01094 0.05025 -0.00382 0.00000 + 2 2S 0.00000 -0.05693 0.24047 -0.04392 0.00000 + 3 3S 0.00000 0.30940 -1.39044 0.10463 0.00000 + 4 4PX 0.00000 -0.08353 -0.05155 -0.19186 0.00000 + 5 4PY 0.00000 -0.02252 0.11928 0.00479 0.00000 + 6 4PZ -0.09501 0.00000 0.00000 0.00000 -0.15841 + 7 5PX 0.00000 1.14336 0.43042 -0.00748 0.00000 + 8 5PY 0.00000 -0.43005 1.61861 -0.07975 0.00000 + 9 5PZ 1.30933 0.00000 0.00000 0.00000 -0.18192 + 10 6D 0 0.00000 0.14193 0.57474 0.42246 0.00000 + 11 6D+1 0.45577 0.00000 0.00000 0.00000 0.46503 + 12 6D-1 0.12690 0.00000 0.00000 0.00000 0.82086 + 13 6D+2 0.00000 -0.43961 0.58932 -0.47001 0.00000 + 14 6D-2 0.00000 -0.09487 0.10472 0.69575 0.00000 + 15 2 S 1S 0.00000 -0.00286 -0.00032 -0.00901 0.00000 + 16 2S 0.00000 0.05176 -0.18278 0.00955 0.00000 + 17 3S 0.00000 0.03458 -0.27464 -0.12094 0.00000 + 18 4S 0.00000 -0.48147 1.87495 -0.11074 0.00000 + 19 5PX 0.00000 0.02824 -0.01518 0.00012 0.00000 + 20 5PY 0.00000 0.03486 -0.13166 0.01784 0.00000 + 21 5PZ 0.00541 0.00000 0.00000 0.00000 -0.03251 + 22 6PX 0.00000 -0.10465 0.06887 -0.04250 0.00000 + 23 6PY 0.00000 -0.15192 0.54982 -0.09051 0.00000 + 24 6PZ 0.00109 0.00000 0.00000 0.00000 0.11107 + 25 7PX 0.00000 -0.20665 -0.01574 -0.03257 0.00000 + 26 7PY 0.00000 -0.20329 0.86462 0.06344 0.00000 + 27 7PZ -0.30015 0.00000 0.00000 0.00000 0.01878 + 28 8D 0 0.00000 0.13234 -0.36215 0.00610 0.00000 + 29 8D+1 -0.06811 0.00000 0.00000 0.00000 -0.06803 + 30 8D-1 -0.21585 0.00000 0.00000 0.00000 0.27868 + 31 8D+2 0.00000 0.13639 -0.45951 0.02551 0.00000 + 32 8D-2 0.00000 -0.14569 -0.01615 0.30430 0.00000 + 33 3 H 1S 0.00000 0.09339 -0.07822 0.02482 0.00000 + 34 2S 0.00000 -0.04914 -0.07009 0.11623 0.00000 + 35 3PX 0.00000 -0.10171 0.09590 -0.24916 0.00000 + 36 3PY 0.00000 -0.17813 -0.09877 -0.16420 0.00000 + 37 3PZ 0.10853 0.00000 0.00000 0.00000 0.01783 + 38 4 H 1S 0.00000 0.58522 0.16663 0.49644 0.00000 + 39 2S 0.00000 0.31915 0.05644 -0.32739 0.00000 + 40 3PX 0.00000 -0.40319 -0.11752 -0.17563 0.00000 + 41 3PY 0.00000 -0.34119 -0.44239 0.50590 0.00000 + 42 3PZ -0.51265 0.00000 0.00000 0.00000 0.32421 + 43 5 H 1S -0.60037 -0.19848 -0.24210 -0.22649 -0.37271 + 44 2S -0.26972 -0.12109 -0.10532 0.13309 0.32992 + 45 3PX -0.01736 -0.47730 -0.14728 0.20844 -0.14866 + 46 3PY 0.28518 0.28369 -0.34032 -0.23709 -0.52265 + 47 3PZ -0.44057 0.03226 -0.00871 -0.16877 0.03121 + 48 6 H 1S 0.60037 -0.19848 -0.24210 -0.22649 0.37271 + 49 2S 0.26972 -0.12109 -0.10532 0.13309 -0.32992 + 50 3PX 0.01736 -0.47730 -0.14728 0.20844 0.14866 + 51 3PY -0.28518 0.28369 -0.34032 -0.23709 0.52265 + 52 3PZ -0.44057 -0.03226 0.00871 0.16877 0.03121 + 46 47 48 49 50 + V V V V V + Eigenvalues -- 2.21037 2.36570 2.41124 2.43056 2.73938 + 1 1 C 1S 0.01193 -0.01402 0.00000 0.00157 -0.03380 + 2 2S -0.06224 -0.00987 0.00000 -0.01604 1.39585 + 3 3S -0.32705 0.18459 0.00000 0.02799 1.20365 + 4 4PX -0.01846 -0.22533 0.00000 -0.01757 -0.11254 + 5 4PY -0.14218 -0.07086 0.00000 -0.00171 0.66975 + 6 4PZ 0.00000 0.00000 -0.10738 0.00000 0.00000 + 7 5PX 0.05401 -0.15339 0.00000 -0.42548 -0.07333 + 8 5PY -0.50031 -0.26591 0.00000 0.02399 0.59106 + 9 5PZ 0.00000 0.00000 -0.47083 0.00000 0.00000 + 10 6D 0 0.47883 0.15725 0.00000 0.79451 0.34374 + 11 6D+1 0.00000 0.00000 0.97849 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.68569 0.00000 0.00000 + 13 6D+2 0.77798 -0.19557 0.00000 -0.32271 0.63564 + 14 6D-2 0.10534 -0.15113 0.00000 -0.79232 0.01502 + 15 2 S 1S 0.00446 0.02118 0.00000 -0.00226 0.00007 + 16 2S -0.01911 -0.07858 0.00000 0.03711 -0.03777 + 17 3S 0.03804 0.21742 0.00000 0.01491 -0.05095 + 18 4S -0.08407 0.59182 0.00000 -0.30688 0.33237 + 19 5PX 0.00530 -0.16575 0.00000 0.07207 -0.00026 + 20 5PY -0.04284 0.03650 0.00000 -0.01515 -0.02907 + 21 5PZ 0.00000 0.00000 0.01937 0.00000 0.00000 + 22 6PX -0.02859 0.80211 0.00000 -0.31872 0.00036 + 23 6PY 0.15826 -0.15900 0.00000 0.08049 0.13140 + 24 6PZ 0.00000 0.00000 -0.06897 0.00000 0.00000 + 25 7PX 0.00116 0.46889 0.00000 -0.08635 -0.05113 + 26 7PY 0.03897 -0.24783 0.00000 -0.03913 0.21616 + 27 7PZ 0.00000 0.00000 0.05907 0.00000 0.00000 + 28 8D 0 -0.11424 -0.38788 0.00000 0.07092 -0.07010 + 29 8D+1 0.00000 0.00000 -0.07375 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.09667 0.00000 0.00000 + 31 8D+2 -0.22699 0.80874 0.00000 -0.21930 -0.14739 + 32 8D-2 0.08140 -0.19883 0.00000 -0.13968 0.01853 + 33 3 H 1S 0.06111 -0.77038 0.00000 0.21622 -0.00605 + 34 2S -0.04008 -0.65471 0.00000 0.21468 0.09347 + 35 3PX -0.06962 1.39769 0.00000 -0.38877 -0.04398 + 36 3PY -0.15340 -0.13602 0.00000 0.21295 -0.01680 + 37 3PZ 0.00000 0.00000 0.03564 0.00000 0.00000 + 38 4 H 1S -0.04018 -0.04314 0.00000 0.03201 -0.84753 + 39 2S 0.14719 -0.11988 0.00000 -0.24541 -0.41490 + 40 3PX 0.22510 -0.20874 0.00000 -0.08606 -0.95643 + 41 3PY 0.62752 0.01108 0.00000 -0.50457 0.28164 + 42 3PZ 0.00000 0.00000 0.89600 0.00000 0.00000 + 43 5 H 1S -0.05645 0.00752 -0.00344 -0.03204 -0.75541 + 44 2S 0.14947 0.12462 0.24215 0.11585 -0.36490 + 45 3PX -0.17618 0.14563 -0.50278 0.58774 0.40454 + 46 3PY 0.60223 0.07942 0.36724 0.25272 0.34632 + 47 3PZ -0.26913 -0.21326 0.07819 -0.42067 0.73462 + 48 6 H 1S -0.05645 0.00752 0.00344 -0.03204 -0.75541 + 49 2S 0.14947 0.12462 -0.24215 0.11585 -0.36490 + 50 3PX -0.17618 0.14563 0.50278 0.58774 0.40454 + 51 3PY 0.60223 0.07942 -0.36724 0.25272 0.34632 + 52 3PZ 0.26913 0.21326 0.07819 0.42067 -0.73462 + 51 52 + V V + Eigenvalues -- 2.76920 2.78685 + 1 1 C 1S 0.00000 -0.00156 + 2 2S 0.00000 0.07604 + 3 3S 0.00000 0.01021 + 4 4PX 0.00000 1.35472 + 5 4PY 0.00000 0.11044 + 6 4PZ 1.39406 0.00000 + 7 5PX 0.00000 1.08618 + 8 5PY 0.00000 0.07001 + 9 5PZ 1.08837 0.00000 + 10 6D 0 0.00000 1.02837 + 11 6D+1 1.08658 0.00000 + 12 6D-1 0.86106 0.00000 + 13 6D+2 0.00000 -0.66281 + 14 6D-2 0.00000 0.73149 + 15 2 S 1S 0.00000 0.00032 + 16 2S 0.00000 -0.02747 + 17 3S 0.00000 -0.03209 + 18 4S 0.00000 0.25175 + 19 5PX 0.00000 -0.01998 + 20 5PY 0.00000 0.00370 + 21 5PZ -0.00171 0.00000 + 22 6PX 0.00000 0.08105 + 23 6PY 0.00000 -0.01827 + 24 6PZ -0.00205 0.00000 + 25 7PX 0.00000 0.07257 + 26 7PY 0.00000 0.01420 + 27 7PZ -0.08867 0.00000 + 28 8D 0 0.00000 -0.09396 + 29 8D+1 -0.03201 0.00000 + 30 8D-1 0.00900 0.00000 + 31 8D+2 0.00000 0.14904 + 32 8D-2 0.00000 -0.00224 + 33 3 H 1S 0.00000 -0.16262 + 34 2S 0.00000 -0.15425 + 35 3PX 0.00000 0.18373 + 36 3PY 0.00000 -0.10728 + 37 3PZ 0.01562 0.00000 + 38 4 H 1S 0.00000 1.49357 + 39 2S 0.00000 0.73585 + 40 3PX 0.00000 1.25561 + 41 3PY 0.00000 -0.35454 + 42 3PZ 0.00154 0.00000 + 43 5 H 1S -1.31086 -0.79695 + 44 2S -0.63747 -0.37549 + 45 3PX 0.50937 0.31293 + 46 3PY 0.42812 0.27809 + 47 3PZ 0.96830 0.58421 + 48 6 H 1S 1.31086 -0.79695 + 49 2S 0.63747 -0.37549 + 50 3PX -0.50937 0.31293 + 51 3PY -0.42812 0.27809 + 52 3PZ 0.96830 -0.58421 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02972 + 2 2S -0.05209 0.14171 + 3 3S -0.05983 0.10261 0.08067 + 4 4PX -0.00028 0.00062 0.00270 0.18975 + 5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201 + 8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216 + 14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054 + 15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577 + 16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956 + 17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808 + 18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136 + 19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013 + 20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029 + 23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363 + 26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474 + 32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424 + 33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661 + 34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830 + 35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026 + 36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195 + 39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044 + 40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414 + 41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 44 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470 + 48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 49 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470 + 6 7 8 9 10 + 6 4PZ 0.19070 + 7 5PX 0.00000 0.04521 + 8 5PY 0.00000 -0.00228 0.04559 + 9 5PZ 0.08880 0.00000 0.00000 0.04145 + 10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082 + 11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000 + 12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000 + 13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035 + 14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022 + 15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064 + 16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230 + 17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364 + 18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074 + 19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050 + 20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341 + 21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000 + 22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125 + 23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768 + 24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000 + 25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163 + 26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490 + 27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000 + 28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078 + 29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000 + 30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000 + 31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101 + 32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040 + 33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164 + 34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037 + 35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025 + 36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021 + 37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000 + 38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621 + 39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184 + 40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032 + 41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037 + 42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000 + 43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527 + 44 2S 0.05226 0.01347 0.01252 0.02480 0.00241 + 45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005 + 46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004 + 47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040 + 48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527 + 49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241 + 50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005 + 51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004 + 52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00048 + 12 6D-1 0.00038 0.00083 + 13 6D+2 0.00000 0.00000 0.00127 + 14 6D-2 0.00000 0.00000 -0.00012 0.00029 + 15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395 + 16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123 + 17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774 + 18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453 + 19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264 + 20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206 + 21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679 + 23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484 + 24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617 + 26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452 + 27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019 + 29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000 + 30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050 + 32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011 + 33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662 + 34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204 + 35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164 + 36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004 + 37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216 + 39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130 + 40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008 + 41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006 + 42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087 + 44 2S 0.00275 0.00276 0.00061 0.00101 0.00029 + 45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005 + 46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010 + 47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005 + 48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087 + 49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029 + 50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005 + 51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010 + 52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005 + 16 17 18 19 20 + 16 2S 1.15590 + 17 3S -0.10169 0.23379 + 18 4S -0.17212 0.25795 0.32236 + 19 5PX -0.01082 0.01715 0.04526 1.03375 + 20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127 + 23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619 + 26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290 + 32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219 + 33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003 + 34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675 + 35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078 + 36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644 + 39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767 + 40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026 + 41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 44 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060 + 48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 49 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060 + 21 22 23 24 25 + 21 5PZ 1.05581 + 22 6PX 0.00000 0.19914 + 23 6PY 0.00000 0.02510 0.20099 + 24 6PZ -0.13383 0.00000 0.00000 0.33005 + 25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358 + 26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907 + 27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000 + 28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168 + 29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000 + 30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000 + 31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222 + 32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098 + 33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802 + 34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635 + 35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739 + 36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242 + 37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000 + 38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244 + 39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178 + 40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013 + 41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077 + 42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000 + 43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817 + 44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178 + 45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028 + 46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001 + 47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045 + 48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817 + 49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178 + 50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028 + 51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001 + 52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045 + 26 27 28 29 30 + 26 7PY 0.08669 + 27 7PZ 0.00000 0.32823 + 28 8D 0 -0.01113 0.00000 0.00227 + 29 8D+1 0.00000 0.00768 0.00000 0.00019 + 30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073 + 31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000 + 32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000 + 34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000 + 35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000 + 36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000 + 37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016 + 38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000 + 39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000 + 40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000 + 41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000 + 42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033 + 43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763 + 44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250 + 45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033 + 46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025 + 47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763 + 49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250 + 50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033 + 51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025 + 52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 31 32 33 34 35 + 31 8D+2 0.00836 + 32 8D-2 -0.00132 0.00107 + 33 3 H 1S 0.02671 -0.00413 0.18222 + 34 2S 0.01238 -0.00250 0.06960 0.03032 + 35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138 + 36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148 + 39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141 + 40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005 + 41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003 + 48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003 + 36 37 38 39 40 + 36 3PY 0.00013 + 37 3PZ 0.00000 0.00042 + 38 4 H 1S -0.00020 0.00000 0.18629 + 39 2S -0.00006 0.00000 0.05990 0.02228 + 40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116 + 41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031 + 42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240 + 44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029 + 45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047 + 46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036 + 48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240 + 49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029 + 50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047 + 51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036 + 41 42 43 44 45 + 41 3PY 0.00021 + 42 3PZ 0.00000 0.00018 + 43 5 H 1S 0.00148 0.00431 0.18781 + 44 2S 0.00101 0.00161 0.06303 0.02552 + 45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038 + 46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017 + 47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040 + 48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228 + 49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139 + 50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003 + 51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009 + 52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007 + 46 47 48 49 50 + 46 3PY 0.00024 + 47 3PZ 0.00032 0.00093 + 48 6 H 1S 0.00128 -0.00396 0.18781 + 49 2S 0.00096 -0.00055 0.06303 0.02552 + 50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038 + 51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017 + 52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040 + 51 52 + 51 3PY 0.00024 + 52 3PZ -0.00032 0.00093 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02972 + 2 2S -0.05209 0.14171 + 3 3S -0.05983 0.10261 0.08067 + 4 4PX -0.00028 0.00062 0.00270 0.18975 + 5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201 + 8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216 + 14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054 + 15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577 + 16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956 + 17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808 + 18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136 + 19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013 + 20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029 + 23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363 + 26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474 + 32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424 + 33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661 + 34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830 + 35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026 + 36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195 + 39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044 + 40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414 + 41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 44 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470 + 48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435 + 49 2S -0.00232 0.00712 0.00110 0.02840 0.02418 + 50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234 + 51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223 + 52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470 + 6 7 8 9 10 + 6 4PZ 0.19070 + 7 5PX 0.00000 0.04521 + 8 5PY 0.00000 -0.00228 0.04559 + 9 5PZ 0.08880 0.00000 0.00000 0.04145 + 10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082 + 11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000 + 12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000 + 13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035 + 14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022 + 15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064 + 16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230 + 17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364 + 18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074 + 19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050 + 20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341 + 21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000 + 22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125 + 23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768 + 24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000 + 25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163 + 26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490 + 27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000 + 28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078 + 29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000 + 30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000 + 31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101 + 32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040 + 33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164 + 34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037 + 35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025 + 36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021 + 37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000 + 38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621 + 39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184 + 40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032 + 41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037 + 42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000 + 43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527 + 44 2S 0.05226 0.01347 0.01252 0.02480 0.00241 + 45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005 + 46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004 + 47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040 + 48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527 + 49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241 + 50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005 + 51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004 + 52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040 + 11 12 13 14 15 + 11 6D+1 0.00048 + 12 6D-1 0.00038 0.00083 + 13 6D+2 0.00000 0.00000 0.00127 + 14 6D-2 0.00000 0.00000 -0.00012 0.00029 + 15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395 + 16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123 + 17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774 + 18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453 + 19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264 + 20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206 + 21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679 + 23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484 + 24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617 + 26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452 + 27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019 + 29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000 + 30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050 + 32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011 + 33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662 + 34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204 + 35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164 + 36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004 + 37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216 + 39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130 + 40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008 + 41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006 + 42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087 + 44 2S 0.00275 0.00276 0.00061 0.00101 0.00029 + 45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005 + 46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010 + 47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005 + 48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087 + 49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029 + 50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005 + 51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010 + 52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005 + 16 17 18 19 20 + 16 2S 1.15590 + 17 3S -0.10169 0.23379 + 18 4S -0.17212 0.25795 0.32236 + 19 5PX -0.01082 0.01715 0.04526 1.03375 + 20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127 + 23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619 + 26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290 + 32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219 + 33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003 + 34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675 + 35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078 + 36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644 + 39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767 + 40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026 + 41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 44 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060 + 48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060 + 49 2S -0.00168 0.00223 0.01461 0.00584 0.01060 + 50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026 + 51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155 + 52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060 + 21 22 23 24 25 + 21 5PZ 1.05581 + 22 6PX 0.00000 0.19914 + 23 6PY 0.00000 0.02510 0.20099 + 24 6PZ -0.13383 0.00000 0.00000 0.33005 + 25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358 + 26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907 + 27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000 + 28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168 + 29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000 + 30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000 + 31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222 + 32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098 + 33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802 + 34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635 + 35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739 + 36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242 + 37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000 + 38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244 + 39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178 + 40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013 + 41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077 + 42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000 + 43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817 + 44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178 + 45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028 + 46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001 + 47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045 + 48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817 + 49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178 + 50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028 + 51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001 + 52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045 + 26 27 28 29 30 + 26 7PY 0.08669 + 27 7PZ 0.00000 0.32823 + 28 8D 0 -0.01113 0.00000 0.00227 + 29 8D+1 0.00000 0.00768 0.00000 0.00019 + 30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073 + 31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000 + 32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000 + 33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000 + 34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000 + 35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000 + 36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000 + 37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016 + 38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000 + 39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000 + 40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000 + 41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000 + 42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033 + 43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763 + 44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250 + 45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033 + 46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025 + 47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763 + 49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250 + 50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033 + 51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025 + 52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032 + 31 32 33 34 35 + 31 8D+2 0.00836 + 32 8D-2 -0.00132 0.00107 + 33 3 H 1S 0.02671 -0.00413 0.18222 + 34 2S 0.01238 -0.00250 0.06960 0.03032 + 35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138 + 36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148 + 39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141 + 40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005 + 41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003 + 48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071 + 49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071 + 50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005 + 51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004 + 52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003 + 36 37 38 39 40 + 36 3PY 0.00013 + 37 3PZ 0.00000 0.00042 + 38 4 H 1S -0.00020 0.00000 0.18629 + 39 2S -0.00006 0.00000 0.05990 0.02228 + 40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116 + 41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031 + 42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240 + 44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029 + 45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047 + 46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036 + 48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240 + 49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029 + 50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047 + 51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005 + 52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036 + 41 42 43 44 45 + 41 3PY 0.00021 + 42 3PZ 0.00000 0.00018 + 43 5 H 1S 0.00148 0.00431 0.18781 + 44 2S 0.00101 0.00161 0.06303 0.02552 + 45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038 + 46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017 + 47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040 + 48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228 + 49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139 + 50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003 + 51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009 + 52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007 + 46 47 48 49 50 + 46 3PY 0.00024 + 47 3PZ 0.00032 0.00093 + 48 6 H 1S 0.00128 -0.00396 0.18781 + 49 2S 0.00096 -0.00055 0.06303 0.02552 + 50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038 + 51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017 + 52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040 + 51 52 + 51 3PY 0.00024 + 52 3PZ -0.00032 0.00093 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.05945 + 2 2S -0.02148 0.28341 + 3 3S -0.02149 0.16426 0.16135 + 4 4PX 0.00000 0.00000 0.00000 0.37950 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.31843 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09823 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08972 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00001 + 16 2S 0.00000 -0.00002 0.00090 0.00000 -0.00036 + 17 3S -0.00001 0.00008 -0.00578 0.00000 0.00890 + 18 4S 0.00035 -0.00425 -0.02350 0.00000 -0.00046 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00026 -0.00153 0.00000 -0.00168 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000 + 23 6PY -0.00045 0.01357 0.03102 0.00000 0.05982 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000 + 26 7PY -0.00199 0.02259 0.04563 0.00000 0.04395 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 -0.00007 0.00127 0.00107 0.00000 0.00260 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 -0.00027 0.00460 0.00404 0.00000 0.01048 + 32 8D-2 0.00000 0.00000 0.00000 0.00255 0.00000 + 33 3 H 1S 0.00000 -0.00011 -0.00187 -0.00023 -0.00034 + 34 2S 0.00006 -0.00097 -0.00338 -0.00175 -0.00268 + 35 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 + 36 3PY 0.00000 0.00000 0.00010 -0.00001 0.00007 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00366 0.04760 0.03931 0.12312 0.00911 + 39 2S -0.00046 0.00718 0.00221 0.02338 0.00236 + 40 3PX -0.00096 0.00725 0.00284 0.00662 0.00139 + 41 3PY -0.00007 0.00056 0.00031 0.00150 0.00101 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553 + 44 2S -0.00042 0.00674 0.00162 0.00523 0.00367 + 45 3PX -0.00020 0.00155 0.00060 0.00049 0.00047 + 46 3PY -0.00013 0.00097 0.00050 0.00047 0.00062 + 47 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178 + 48 6 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553 + 49 2S -0.00042 0.00674 0.00162 0.00523 0.00367 + 50 3PX -0.00020 0.00155 0.00060 0.00049 0.00047 + 51 3PY -0.00013 0.00097 0.00050 0.00047 0.00062 + 52 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178 + 6 7 8 9 10 + 6 4PZ 0.38140 + 7 5PX 0.00000 0.09042 + 8 5PY 0.00000 0.00000 0.09118 + 9 5PZ 0.09426 0.00000 0.00000 0.08290 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00163 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.00042 0.00000 -0.00006 + 17 3S 0.00000 0.00000 0.00826 0.00000 0.00066 + 18 4S 0.00000 0.00000 -0.01396 0.00000 0.00010 + 19 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00335 0.00000 -0.00011 + 21 5PZ 0.00001 0.00000 0.00000 0.00013 0.00000 + 22 6PX 0.00000 0.00012 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.05155 0.00000 0.00197 + 24 6PZ -0.00058 0.00000 0.00000 -0.00313 0.00000 + 25 7PX 0.00000 -0.00190 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.03484 0.00000 0.00031 + 27 7PZ -0.00696 0.00000 0.00000 -0.01525 0.00000 + 28 8D 0 0.00000 0.00000 0.00049 0.00000 0.00015 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00213 0.00000 0.00000 0.00195 0.00000 + 31 8D+2 0.00000 0.00000 0.00208 0.00000 0.00018 + 32 8D-2 0.00000 0.00252 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 -0.00150 -0.00435 0.00000 0.00004 + 34 2S 0.00000 -0.00366 -0.00701 0.00000 0.00003 + 35 3PX 0.00000 -0.00002 -0.00009 0.00000 0.00001 + 36 3PY 0.00000 -0.00002 0.00036 0.00000 0.00001 + 37 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 + 38 4 H 1S 0.00000 0.08556 0.00701 0.00000 0.00251 + 39 2S 0.00000 0.02910 0.00339 0.00000 0.00014 + 40 3PX 0.00000 -0.00003 0.00034 0.00000 0.00005 + 41 3PY 0.00000 0.00034 0.00084 0.00000 0.00002 + 42 3PZ 0.00259 0.00000 0.00000 0.00159 0.00000 + 43 5 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218 + 44 2S 0.01796 0.00631 0.00484 0.02168 0.00019 + 45 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003 + 46 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002 + 47 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011 + 48 6 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218 + 49 2S 0.01796 0.00631 0.00484 0.02168 0.00019 + 50 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003 + 51 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002 + 52 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011 + 11 12 13 14 15 + 11 6D+1 0.00095 + 12 6D-1 0.00000 0.00167 + 13 6D+2 0.00000 0.00000 0.00254 + 14 6D-2 0.00000 0.00000 0.00000 0.00058 + 15 2 S 1S 0.00000 0.00000 0.00001 0.00000 2.16790 + 16 2S 0.00000 0.00000 -0.00022 0.00000 -0.16915 + 17 3S 0.00000 0.00000 0.00222 0.00000 -0.00254 + 18 4S 0.00000 0.00000 0.00119 0.00000 0.00387 + 19 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 + 20 5PY 0.00000 0.00000 -0.00030 0.00000 0.00000 + 21 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00145 0.00000 + 23 6PY 0.00000 0.00000 0.00526 0.00000 0.00000 + 24 6PZ 0.00000 0.00321 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00151 0.00000 + 26 7PY 0.00000 0.00000 0.00076 0.00000 0.00000 + 27 7PZ 0.00000 0.00493 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00013 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00087 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 -0.00013 0.00000 + 33 3 H 1S 0.00000 0.00000 -0.00003 0.00026 0.00006 + 34 2S 0.00000 0.00000 -0.00011 0.00032 -0.00007 + 35 3PX 0.00000 0.00000 0.00000 0.00001 0.00002 + 36 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 0.00470 0.00115 0.00000 + 39 2S 0.00000 0.00000 0.00041 0.00011 -0.00001 + 40 3PX 0.00000 0.00000 0.00005 0.00005 0.00000 + 41 3PY 0.00000 0.00000 -0.00005 -0.00007 0.00000 + 42 3PZ -0.00025 0.00004 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 + 44 2S 0.00027 0.00022 0.00001 0.00004 0.00000 + 45 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 + 46 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 + 47 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 + 48 6 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 + 49 2S 0.00027 0.00022 0.00001 0.00004 0.00000 + 50 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 + 51 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 + 52 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 + 16 17 18 19 20 + 16 2S 2.31180 + 17 3S -0.03487 0.46758 + 18 4S -0.10224 0.43695 0.64472 + 19 5PX 0.00000 0.00000 0.00000 2.06749 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.06439 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.05256 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05166 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01103 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01037 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00179 0.01922 -0.00490 -0.00547 -0.00009 + 34 2S 0.00210 -0.00784 -0.03697 -0.00205 -0.00005 + 35 3PX -0.00075 0.00515 0.00257 -0.00074 -0.00002 + 36 3PY 0.00000 -0.00001 -0.00012 -0.00003 -0.00004 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 -0.00036 -0.00381 0.00000 0.00000 + 39 2S 0.00025 -0.00184 -0.00656 0.00008 0.00016 + 40 3PX 0.00000 -0.00001 -0.00006 0.00000 0.00000 + 41 3PY 0.00000 0.00001 -0.00012 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 + 44 2S -0.00007 0.00048 0.00666 0.00002 0.00020 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 46 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 48 6 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 + 49 2S -0.00007 0.00048 0.00666 0.00002 0.00020 + 50 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 52 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.11162 + 22 6PX 0.00000 0.39827 + 23 6PY 0.00000 0.00000 0.40197 + 24 6PZ -0.08874 0.00000 0.00000 0.66011 + 25 7PX 0.00000 0.16775 0.00000 0.00000 0.18716 + 26 7PY 0.00000 0.00000 0.16193 0.00000 0.00000 + 27 7PZ -0.02538 0.00000 0.00000 0.41005 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S 0.00000 0.11545 0.00184 0.00000 0.11412 + 34 2S 0.00000 0.03800 0.00098 0.00000 0.05321 + 35 3PX 0.00000 0.00943 0.00020 0.00000 0.00161 + 36 3PY 0.00000 0.00040 0.00111 0.00000 0.00020 + 37 3PZ -0.00011 0.00000 0.00000 0.00329 0.00000 + 38 4 H 1S 0.00000 -0.00025 -0.00066 0.00000 -0.00231 + 39 2S 0.00000 -0.00189 -0.00383 0.00000 -0.00435 + 40 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 41 3PY 0.00000 -0.00001 0.00018 0.00000 -0.00013 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 + 44 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 + 45 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 46 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 + 48 6 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 + 49 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 + 50 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 + 51 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 + 52 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 + 26 27 28 29 30 + 26 7PY 0.17338 + 27 7PZ 0.00000 0.65645 + 28 8D 0 0.00000 0.00000 0.00453 + 29 8D+1 0.00000 0.00000 0.00000 0.00037 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00028 0.00000 0.00436 0.00000 0.00000 + 34 2S 0.00021 0.00000 0.00048 0.00000 0.00000 + 35 3PX 0.00001 0.00000 0.00030 0.00000 0.00000 + 36 3PY 0.00127 0.00000 0.00002 0.00000 0.00000 + 37 3PZ 0.00000 0.00509 0.00000 0.00017 -0.00001 + 38 4 H 1S -0.00369 0.00000 0.00013 0.00000 0.00000 + 39 2S -0.00650 0.00000 0.00008 0.00000 0.00000 + 40 3PX -0.00013 0.00000 0.00001 0.00000 0.00000 + 41 3PY 0.00061 0.00000 0.00002 0.00000 0.00000 + 42 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 + 43 5 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 44 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 45 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 46 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 47 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 48 6 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 + 49 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 + 50 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 + 51 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 + 52 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 8D+2 0.01671 + 32 8D-2 0.00000 0.00214 + 33 3 H 1S 0.01657 0.00065 0.36443 + 34 2S 0.00236 0.00012 0.09534 0.06064 + 35 3PX 0.00092 0.00006 0.00000 0.00000 0.00276 + 36 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S -0.00015 0.00066 0.00001 0.00064 0.00000 + 39 2S -0.00053 0.00059 0.00066 0.00250 0.00003 + 40 3PX 0.00001 0.00002 0.00000 0.00002 0.00000 + 41 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 44 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 45 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 46 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 48 6 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 + 49 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 + 50 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 51 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 36 37 38 39 40 + 36 3PY 0.00026 + 37 3PZ 0.00000 0.00083 + 38 4 H 1S 0.00000 0.00000 0.37258 + 39 2S 0.00000 0.00000 0.08204 0.04456 + 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00231 + 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 44 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 45 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 46 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 48 6 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 + 49 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 + 50 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 + 51 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 + 52 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 + 41 42 43 44 45 + 41 3PY 0.00041 + 42 3PZ 0.00000 0.00036 + 43 5 H 1S 0.00001 0.00034 0.37562 + 44 2S 0.00002 0.00024 0.08633 0.05105 + 45 3PX 0.00000 0.00002 0.00000 0.00000 0.00075 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 + 48 6 H 1S 0.00001 0.00034 -0.00238 -0.00767 0.00000 + 49 2S 0.00002 0.00024 -0.00767 -0.00736 0.00000 + 50 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00001 0.00059 0.00016 0.00000 + 46 47 48 49 50 + 46 3PY 0.00048 + 47 3PZ 0.00000 0.00186 + 48 6 H 1S 0.00000 0.00059 0.37562 + 49 2S 0.00000 0.00016 0.08633 0.05105 + 50 3PX 0.00000 0.00000 0.00000 0.00000 0.00075 + 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 + 51 52 + 51 3PY 0.00048 + 52 3PZ 0.00000 0.00186 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99929 0.99929 0.00000 + 2 2S 0.65158 0.32579 0.32579 0.00000 + 3 3S 0.48677 0.24338 0.24338 0.00000 + 4 4PX 0.70119 0.35059 0.35059 0.00000 + 5 4PY 0.58648 0.29324 0.29324 0.00000 + 6 4PZ 0.70333 0.35166 0.35166 0.00000 + 7 5PX 0.35124 0.17562 0.17562 0.00000 + 8 5PY 0.29437 0.14718 0.14718 0.00000 + 9 5PZ 0.32858 0.16429 0.16429 0.00000 + 10 6D 0 0.01206 0.00603 0.00603 0.00000 + 11 6D+1 0.00848 0.00424 0.00424 0.00000 + 12 6D-1 0.01453 0.00726 0.00726 0.00000 + 13 6D+2 0.01712 0.00856 0.00856 0.00000 + 14 6D-2 0.00613 0.00306 0.00306 0.00000 + 15 2 S 1S 2.00009 1.00005 1.00005 0.00000 + 16 2S 2.00503 1.00252 1.00252 0.00000 + 17 3S 0.89644 0.44822 0.44822 0.00000 + 18 4S 0.90764 0.45382 0.45382 0.00000 + 19 5PX 1.99568 0.99784 0.99784 0.00000 + 20 5PY 1.99549 0.99774 0.99774 0.00000 + 21 5PZ 1.99764 0.99882 0.99882 0.00000 + 22 6PX 0.67474 0.33737 0.33737 0.00000 + 23 6PY 0.66355 0.33178 0.33178 0.00000 + 24 6PZ 0.97876 0.48938 0.48938 0.00000 + 25 7PX 0.49899 0.24950 0.24950 0.00000 + 26 7PY 0.42434 0.21217 0.21217 0.00000 + 27 7PZ 0.99801 0.49901 0.49901 0.00000 + 28 8D 0 0.01526 0.00763 0.00763 0.00000 + 29 8D+1 0.00052 0.00026 0.00026 0.00000 + 30 8D-1 0.00662 0.00331 0.00331 0.00000 + 31 8D+2 0.05764 0.02882 0.02882 0.00000 + 32 8D-2 0.00960 0.00480 0.00480 0.00000 + 33 3 H 1S 0.70991 0.35495 0.35495 0.00000 + 34 2S 0.18549 0.09274 0.09274 0.00000 + 35 3PX 0.02135 0.01067 0.01067 0.00000 + 36 3PY 0.00342 0.00171 0.00171 0.00000 + 37 3PZ 0.00914 0.00457 0.00457 0.00000 + 38 4 H 1S 0.74473 0.37237 0.37237 0.00000 + 39 2S 0.14931 0.07465 0.07465 0.00000 + 40 3PX 0.02050 0.01025 0.01025 0.00000 + 41 3PY 0.00546 0.00273 0.00273 0.00000 + 42 3PZ 0.00547 0.00274 0.00274 0.00000 + 43 5 H 1S 0.74790 0.37395 0.37395 0.00000 + 44 2S 0.15022 0.07511 0.07511 0.00000 + 45 3PX 0.00843 0.00422 0.00422 0.00000 + 46 3PY 0.00613 0.00307 0.00307 0.00000 + 47 3PZ 0.01670 0.00835 0.00835 0.00000 + 48 6 H 1S 0.74790 0.37395 0.37395 0.00000 + 49 2S 0.15022 0.07511 0.07511 0.00000 + 50 3PX 0.00843 0.00422 0.00422 0.00000 + 51 3PY 0.00613 0.00307 0.00307 0.00000 + 52 3PZ 0.01670 0.00835 0.00835 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806 + 2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441 + 3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692 + 4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251 + 5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456 + 6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.160425 0.000000 + 2 S -0.126049 0.000000 + 3 H 0.070699 0.000000 + 4 H 0.074533 0.000000 + 5 H 0.070621 0.000000 + 6 H 0.070621 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.055350 0.000000 + 2 S -0.055350 0.000000 + Electronic spatial extent (au): = 145.4729 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1807 YY= -20.4228 ZZ= -22.4982 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5199 YY= 0.2777 ZZ= -1.7976 + XY= -1.3745 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885 + XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294 + XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361 + N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02 + Symmetry A' KE= 3.970722362093D+02 + Symmetry A" KE= 4.057196333688D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.948367 121.177531 + 2 O -11.265311 16.028898 + 3 O -8.950861 18.704756 + 4 O -6.632955 17.577100 + 5 O -6.631478 17.587485 + 6 O -6.629104 17.604826 + 7 O -1.033035 1.650217 + 8 O -0.865329 1.733519 + 9 O -0.604110 1.062641 + 10 O -0.589077 0.968833 + 11 O -0.523688 1.335552 + 12 O -0.454228 1.678419 + 13 O -0.353856 1.712323 + 14 V 0.157188 0.832453 + 15 V 0.196379 1.089962 + 16 V 0.244143 1.048351 + 17 V 0.250345 0.662289 + 18 V 0.250636 0.577748 + 19 V 0.507533 1.267792 + 20 V 0.571388 1.321623 + 21 V 0.584442 1.252308 + 22 V 0.617042 1.375775 + 23 V 0.689956 2.819277 + 24 V 0.717768 2.747752 + 25 V 0.788226 1.649231 + 26 V 0.792788 2.770808 + 27 V 0.833417 2.314164 + 28 V 0.852498 1.881887 + 29 V 0.871355 2.004731 + 30 V 0.885058 2.425071 + 31 V 0.896471 1.749952 + 32 V 0.914547 2.221113 + 33 V 1.176677 2.365026 + 34 V 1.252687 2.249127 + 35 V 1.307401 1.897036 + 36 V 1.337865 2.019485 + 37 V 1.425332 2.231208 + 38 V 1.661333 2.036954 + 39 V 1.711971 2.167839 + 40 V 1.720522 2.249349 + 41 V 1.871158 2.373609 + 42 V 1.877739 2.399854 + 43 V 1.907984 2.896948 + 44 V 1.986863 2.611151 + 45 V 2.007262 2.603227 + 46 V 2.210365 2.715574 + 47 V 2.365701 3.684504 + 48 V 2.411238 2.896679 + 49 V 2.430565 3.021880 + 50 V 2.739383 4.142917 + 51 V 2.769205 4.445990 + 52 V 2.786853 4.432293 + Total kinetic energy from orbitals= 4.376441995462D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:58:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4S1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2 + ,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1. + ,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.0906 + 9821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-4 + 37.7255344\MP2=-438.0115546\MP3=-438.0426053\PUHF=-437.7255344\PMP2-0= + -438.0115546\MP4SDQ=-438.0463031\CCSD=-438.0467248\CCSD(T)=-438.054951 + 2\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. + WE ARE ALWAYS AT THE BRINK OF THE KNOWN, + WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. + EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. + SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. + + -- J. BRONOWSKI + Job cpu time: 0 days 0 hours 0 minutes 22.2 seconds. + File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:58:23 2019. diff --git a/Ref/Molecules/g09/VDZ/H3CSH.xyz b/Ref/Molecules/g09/VDZ/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/Ref/Molecules/g09/VDZ/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/HCN.inp b/Ref/Molecules/g09/VDZ/HCN.inp similarity index 68% rename from Ref/Molecules/g09/HCN.inp rename to Ref/Molecules/g09/VDZ/HCN.inp index 4db3f99..c52fd4a 100644 --- a/Ref/Molecules/g09/HCN.inp +++ b/Ref/Molecules/g09/VDZ/HCN.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/HCN.out b/Ref/Molecules/g09/VDZ/HCN.out new file mode 100644 index 0000000..975c26b --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HCN.out @@ -0,0 +1,1453 @@ + Entering Gaussian System, Link 0=g09 + Input=HCN.inp + Output=HCN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39916.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39917. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:58:24 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + N 1 AB + X 1 1. 2 90. + H 1 AH 3 90. 2 180. 0 + Variables: + AB 1.15174 + AH 1.06659 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 14 1 + AtmWgt= 12.0000000 14.0030740 1.0078250 + NucSpn= 0 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.4037610 2.7928460 + AtZNuc= 6.0000000 7.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.151742 + 3 1 0 0.000000 0.000000 -1.066588 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 N 1.151742 0.000000 + 3 H 1.066588 2.218330 0.000000 + Stoichiometry CHN + Framework group C*V[C*(HCN)] + Deg. of freedom 2 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.499686 + 2 7 0 0.000000 0.000000 0.652056 + 3 1 0 0.000000 0.000000 -1.566274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 + Leave Link 202 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 49 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.944269888159 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.944269888159 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.944269888159 + 0.5500000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.232206897508 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.232206897508 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.232206897508 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.232206897508 + 0.8170000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -2.959828953603 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.959828953603 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.959828953603 + 0.7270000000D+00 0.1000000000D+01 + There are 19 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 17 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 33 basis functions, 73 primitive gaussians, 35 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.9439169600 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 33 RedAO= T EigKep= 1.53D-02 NBF= 17 2 7 7 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 + Leave Link 302 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.9198778393254 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1021694. + IVT= 22756 IEndB= 22756 NGot= 33554432 MDV= 33441628 + LenX= 33441628 LenY= 33439962 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.8270905732821 + DIIS: error= 4.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.8270905732821 IErMin= 1 ErrMin= 4.05D-02 + ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-02 BMatP= 7.15D-02 + IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.617 Goal= None Shift= 0.000 + GapD= 0.617 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.17D-03 MaxDP=7.65D-02 OVMax= 1.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.8708595791217 Delta-E= -0.043769005840 Rises=F Damp=F + DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.8708595791217 IErMin= 2 ErrMin= 2.06D-02 + ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 7.15D-02 + IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 + Coeff-Com: 0.255D+00 0.745D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.203D+00 0.797D+00 + Gap= 0.685 Goal= None Shift= 0.000 + RMSDP=3.31D-03 MaxDP=3.22D-02 DE=-4.38D-02 OVMax= 5.19D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.8804628744993 Delta-E= -0.009603295378 Rises=F Damp=F + DIIS: error= 8.92D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.8804628744993 IErMin= 3 ErrMin= 8.92D-03 + ErrMax= 8.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 1.48D-02 + IDIUse=3 WtCom= 9.11D-01 WtEn= 8.92D-02 + Coeff-Com: -0.368D-02 0.310D+00 0.694D+00 + Coeff-En: 0.000D+00 0.869D-01 0.913D+00 + Coeff: -0.335D-02 0.290D+00 0.713D+00 + Gap= 0.675 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.29D-02 DE=-9.60D-03 OVMax= 2.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.8833055832509 Delta-E= -0.002842708752 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.8833055832509 IErMin= 4 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 3.36D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: -0.113D-01 0.427D-02 0.156D+00 0.851D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.111D-01 0.420D-02 0.154D+00 0.853D+00 + Gap= 0.673 Goal= None Shift= 0.000 + RMSDP=2.58D-04 MaxDP=1.95D-03 DE=-2.84D-03 OVMax= 2.66D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.8833922144910 Delta-E= -0.000086631240 Rises=F Damp=F + DIIS: error= 3.00D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.8833922144910 IErMin= 5 ErrMin= 3.00D-04 + ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 9.26D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 + Coeff-Com: 0.286D-02-0.134D-01-0.614D-01-0.205D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.285D-02-0.134D-01-0.612D-01-0.204D+00 0.128D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.03D-04 MaxDP=8.96D-04 DE=-8.66D-05 OVMax= 7.99D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -92.8833943246618 Delta-E= -0.000002110171 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.8833943246618 IErMin= 6 ErrMin= 3.44D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01 + Coeff: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=1.20D-04 DE=-2.11D-06 OVMax= 8.54D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -92.8833943522157 Delta-E= -0.000000027554 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.8833943522157 IErMin= 7 ErrMin= 5.47D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 1.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00 + Coeff: 0.132D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=1.45D-05 DE=-2.76D-08 OVMax= 1.55D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -92.8833943534437 Delta-E= -0.000000001228 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.8833943534437 IErMin= 8 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01 + Coeff-Com: -0.509D+00 0.142D+01 + Coeff: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01 + Coeff: -0.509D+00 0.142D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=3.82D-06 DE=-1.23D-09 OVMax= 4.16D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -92.8833943534927 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 6.19D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.8833943534927 IErMin= 9 ErrMin= 6.19D-08 + ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 3.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01 + Coeff-Com: 0.113D+00-0.358D+00 0.126D+01 + Coeff: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01 + Coeff: 0.113D+00-0.358D+00 0.126D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=4.61D-08 MaxDP=4.53D-07 DE=-4.90D-11 OVMax= 3.27D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -92.8833943534927 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.11D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -92.8833943534927 IErMin=10 ErrMin= 9.11D-09 + ErrMax= 9.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 1.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02 + Coeff-Com: -0.184D-01 0.636D-01-0.313D+00 0.126D+01 + Coeff: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02 + Coeff: -0.184D-01 0.636D-01-0.313D+00 0.126D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=3.77D-09 MaxDP=4.39D-08 DE= 5.68D-14 OVMax= 3.11D-08 + + SCF Done: E(ROHF) = -92.8833943535 A.U. after 10 cycles + NFock= 10 Conv=0.38D-08 -V/T= 2.0022 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.267901561722D+01 PE=-2.653195264847D+02 EE= 5.581319955394D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.04D-05 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.04D-05 + Range of M.O.s used for correlation: 3 33 + NBasis= 33 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26 + Singles contribution to E2= -0.2579353024D-16 + Leave Link 801 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33363819 + LASXX= 17016 LTotXX= 17016 LenRXX= 17016 + LTotAB= 19855 MaxLAS= 97650 LenRXY= 97650 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 835562 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33363819 + LASXX= 17016 LTotXX= 17016 LenRXX= 97650 + LTotAB= 13908 MaxLAS= 97650 LenRXY= 13908 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 832454 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1405093316D-01 E2= -0.3632423032D-01 + alpha-beta T2 = 0.8080673814D-01 E2= -0.2112018414D+00 + beta-beta T2 = 0.1405093316D-01 E2= -0.3632423032D-01 + ANorm= 0.1053047295D+01 + E2 = -0.2838503020D+00 EUMP2 = -0.93167244655491D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.92883394353D+02 E(PMP2)= -0.93167244655D+02 + Leave Link 804 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=981222. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.85450307D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.4345612D-02 conv= 1.00D-05. + RLE energy= -0.2778692790 + E3= -0.24352686D-02 EROMP3= -0.93169679924D+02 + E4(SDQ)= -0.68902032D-02 ROMP4(SDQ)= -0.93176570127D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27774054 E(Corr)= -93.161134893 + NORM(A)= 0.10503889D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5761692D-01 conv= 1.00D-05. + RLE energy= -0.2783123281 + DE(Corr)= -0.27994350 E(CORR)= -93.163337851 Delta=-2.20D-03 + NORM(A)= 0.10503358D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9620269D-01 conv= 1.00D-05. + RLE energy= -0.2871334383 + DE(Corr)= -0.28204525 E(CORR)= -93.165439601 Delta=-2.10D-03 + NORM(A)= 0.10550112D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3317117D-01 conv= 1.00D-05. + RLE energy= -0.2941440409 + DE(Corr)= -0.28793728 E(CORR)= -93.171331633 Delta=-5.89D-03 + NORM(A)= 0.10618395D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7306870D-02 conv= 1.00D-05. + RLE energy= -0.2923979781 + DE(Corr)= -0.29415393 E(CORR)= -93.177548286 Delta=-6.22D-03 + NORM(A)= 0.10601390D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6111568D-02 conv= 1.00D-05. + RLE energy= -0.2929519250 + DE(Corr)= -0.29238063 E(CORR)= -93.175774988 Delta= 1.77D-03 + NORM(A)= 0.10607901D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0761581D-03 conv= 1.00D-05. + RLE energy= -0.2929472211 + DE(Corr)= -0.29295515 E(CORR)= -93.176349503 Delta=-5.75D-04 + NORM(A)= 0.10607912D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6624157D-04 conv= 1.00D-05. + RLE energy= -0.2929557993 + DE(Corr)= -0.29295670 E(CORR)= -93.176351057 Delta=-1.55D-06 + NORM(A)= 0.10607941D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.7244901D-05 conv= 1.00D-05. + RLE energy= -0.2929548690 + DE(Corr)= -0.29295450 E(CORR)= -93.176348857 Delta= 2.20D-06 + NORM(A)= 0.10607937D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1104379D-05 conv= 1.00D-05. + RLE energy= -0.2929549033 + DE(Corr)= -0.29295486 E(CORR)= -93.176349217 Delta=-3.59D-07 + NORM(A)= 0.10607938D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.0457246D-06 conv= 1.00D-05. + RLE energy= -0.2929549482 + DE(Corr)= -0.29295491 E(CORR)= -93.176349267 Delta=-5.00D-08 + NORM(A)= 0.10607938D+01 + CI/CC converged in 11 iterations to DelEn=-5.00D-08 Conv= 1.00D-07 ErrA1= 8.05D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 10 10 -0.101355D+00 + ABAB 7 7 9 9 -0.101355D+00 + Largest amplitude= 1.01D-01 + Time for triples= 12.39 seconds. + T4(CCSD)= -0.12493249D-01 + T5(CCSD)= 0.67489801D-03 + CCSD(T)= -0.93188167617D+02 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 15.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732 + Alpha occ. eigenvalues -- -0.49243 -0.49243 + Alpha virt. eigenvalues -- 0.18138 0.18978 0.18978 0.34318 0.67129 + Alpha virt. eigenvalues -- 0.67129 0.74660 0.87440 0.93259 1.05108 + Alpha virt. eigenvalues -- 1.05108 1.30410 1.32960 1.32960 1.33060 + Alpha virt. eigenvalues -- 1.33060 1.68704 2.00565 2.00565 2.18817 + Alpha virt. eigenvalues -- 2.18817 2.39249 2.89471 2.89471 3.17573 + Alpha virt. eigenvalues -- 3.43586 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732 + 1 1 C 1S 0.00016 0.99710 -0.14547 -0.12341 0.05768 + 2 2S -0.00059 0.01804 0.27570 0.25507 -0.12994 + 3 3S 0.00234 -0.00116 0.13326 0.23491 0.02272 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00068 -0.00066 0.21157 -0.32505 -0.26175 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00403 0.00297 -0.00426 -0.08683 0.04713 + 10 6D 0 -0.00157 0.00333 0.02510 0.00776 0.01127 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.99743 -0.00108 -0.17861 0.06965 -0.10304 + 16 2S 0.01693 -0.00055 0.36333 -0.15397 0.23615 + 17 3S -0.00826 -0.00366 0.29452 -0.15618 0.33730 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00290 0.00032 -0.18796 -0.01678 0.50481 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00231 0.00155 -0.04301 -0.02814 0.31783 + 24 6D 0 0.00097 0.00020 0.02578 0.00024 -0.03169 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00136 -0.00254 0.04182 0.39882 0.11404 + 30 2S 0.00165 0.00214 -0.01392 0.07344 0.08913 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00048 -0.00181 0.01270 0.03868 -0.00237 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.49243 -0.49243 0.18138 0.18978 0.18978 + 1 1 C 1S 0.00000 0.00000 0.09617 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.08423 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.60161 0.00000 0.00000 + 4 4PX 0.40268 0.00000 0.00000 0.34186 0.00000 + 5 4PY 0.00000 0.40268 0.00000 0.00000 0.34186 + 6 4PZ 0.00000 0.00000 0.21432 0.00000 0.00000 + 7 5PX 0.24657 0.00000 0.00000 0.79362 0.00000 + 8 5PY 0.00000 0.24657 0.00000 0.00000 0.79362 + 9 5PZ 0.00000 0.00000 1.02140 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.01873 0.00000 0.00000 + 11 6D+1 0.04337 0.00000 0.00000 -0.04486 0.00000 + 12 6D-1 0.00000 0.04337 0.00000 0.00000 -0.04486 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 -0.00866 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.08881 0.00000 0.00000 + 17 3S 0.00000 0.00000 -0.32791 0.00000 0.00000 + 18 4PX 0.43058 0.00000 0.00000 -0.39154 0.00000 + 19 4PY 0.00000 0.43058 0.00000 0.00000 -0.39154 + 20 4PZ 0.00000 0.00000 -0.10671 0.00000 0.00000 + 21 5PX 0.27108 0.00000 0.00000 -0.68234 0.00000 + 22 5PY 0.00000 0.27108 0.00000 0.00000 -0.68234 + 23 5PZ 0.00000 0.00000 -0.06705 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00854 0.00000 0.00000 + 25 6D+1 -0.03950 0.00000 0.00000 -0.00386 0.00000 + 26 6D-1 0.00000 -0.03950 0.00000 0.00000 -0.00386 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.07185 0.00000 0.00000 + 30 2S 0.00000 0.00000 2.32183 0.00000 0.00000 + 31 3PX 0.01719 0.00000 0.00000 0.04148 0.00000 + 32 3PY 0.00000 0.01719 0.00000 0.00000 0.04148 + 33 3PZ 0.00000 0.00000 0.02185 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.34318 0.67129 0.67129 0.74660 0.87440 + 1 1 C 1S 0.03189 0.00000 0.00000 -0.07371 0.00587 + 2 2S 0.06843 0.00000 0.00000 0.05487 0.13216 + 3 3S -2.24772 0.00000 0.00000 -1.50661 2.13922 + 4 4PX 0.00000 -0.99661 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.99661 0.00000 0.00000 + 6 4PZ 0.00021 0.00000 0.00000 0.01319 0.76185 + 7 5PX 0.00000 1.03164 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.03164 0.00000 0.00000 + 9 5PZ -2.51527 0.00000 0.00000 -2.46980 -1.28853 + 10 6D 0 -0.04814 0.00000 0.00000 -0.43341 0.09920 + 11 6D+1 0.00000 -0.02916 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.02916 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.11346 0.00000 0.00000 -0.03480 0.05418 + 16 2S 0.05735 0.00000 0.00000 0.13195 -0.10552 + 17 3S 3.07401 0.00000 0.00000 2.50586 -0.46898 + 18 4PX 0.00000 -0.06172 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.06172 0.00000 0.00000 + 20 4PZ -0.11827 0.00000 0.00000 0.33954 -0.27408 + 21 5PX 0.00000 0.02022 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.02022 0.00000 0.00000 + 23 5PZ -1.11215 0.00000 0.00000 -1.10631 1.51260 + 24 6D 0 0.06561 0.00000 0.00000 0.11234 0.04836 + 25 6D+1 0.00000 0.08341 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.08341 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.42183 0.00000 0.00000 -0.91443 -0.29467 + 30 2S -1.26068 0.00000 0.00000 -0.30723 -1.27826 + 31 3PX 0.00000 -0.04475 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 -0.04475 0.00000 0.00000 + 33 3PZ 0.01602 0.00000 0.00000 0.23646 -0.16201 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.93259 1.05108 1.05108 1.30410 1.32960 + 1 1 C 1S 0.00579 0.00000 0.00000 -0.04169 0.00000 + 2 2S -1.56841 0.00000 0.00000 0.47300 0.00000 + 3 3S 2.41425 0.00000 0.00000 -0.75218 0.00000 + 4 4PX 0.00000 0.00000 0.21714 0.00000 0.04160 + 5 4PY 0.00000 0.21714 0.00000 0.00000 0.00000 + 6 4PZ 0.21223 0.00000 0.00000 0.53510 0.00000 + 7 5PX 0.00000 0.00000 -0.66955 0.00000 0.39309 + 8 5PY 0.00000 -0.66955 0.00000 0.00000 0.00000 + 9 5PZ -1.50727 0.00000 0.00000 0.63923 0.00000 + 10 6D 0 0.22363 0.00000 0.00000 -0.32964 0.00000 + 11 6D+1 0.00000 0.00000 -0.28767 0.00000 0.61061 + 12 6D-1 0.00000 -0.28767 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.05243 0.00000 0.00000 0.05907 0.00000 + 16 2S 0.10964 0.00000 0.00000 -0.31667 0.00000 + 17 3S 0.36917 0.00000 0.00000 -0.07875 0.00000 + 18 4PX 0.00000 0.00000 -0.94032 0.00000 -0.30317 + 19 4PY 0.00000 -0.94032 0.00000 0.00000 0.00000 + 20 4PZ 0.22491 0.00000 0.00000 0.70096 0.00000 + 21 5PX 0.00000 0.00000 1.37158 0.00000 -0.25467 + 22 5PY 0.00000 1.37158 0.00000 0.00000 0.00000 + 23 5PZ -0.52926 0.00000 0.00000 -0.41902 0.00000 + 24 6D 0 -0.08248 0.00000 0.00000 0.18752 0.00000 + 25 6D+1 0.00000 0.00000 -0.00444 0.00000 -0.11119 + 26 6D-1 0.00000 -0.00444 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.11198 0.00000 0.00000 0.92514 0.00000 + 30 2S -1.85192 0.00000 0.00000 0.10923 0.00000 + 31 3PX 0.00000 0.00000 -0.06807 0.00000 -0.59342 + 32 3PY 0.00000 -0.06807 0.00000 0.00000 0.00000 + 33 3PZ -0.29109 0.00000 0.00000 -0.23153 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.32960 1.33060 1.33060 1.68704 2.00565 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.01875 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.47316 0.00000 + 3 3S 0.00000 0.00000 0.00000 -2.81981 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.28899 + 5 4PY 0.04160 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.25191 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.23117 + 8 5PY 0.39309 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -3.37329 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.62113 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.68116 + 12 6D-1 0.61061 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.93962 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.93962 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 -0.03198 0.00000 + 16 2S 0.00000 0.00000 0.00000 -1.68791 0.00000 + 17 3S 0.00000 0.00000 0.00000 6.17236 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 -0.34141 + 19 4PY -0.30317 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 -0.39518 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.20268 + 22 5PY -0.25467 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 -1.64871 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 -0.13913 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.39591 + 26 6D-1 -0.11119 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.20403 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.20403 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 -0.03629 0.00000 + 30 2S 0.00000 0.00000 0.00000 -1.22676 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.94943 + 32 3PY -0.59342 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.02757 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 2.00565 2.18817 2.18817 2.39249 2.89471 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.06504 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.92467 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.19182 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.34810 + 5 4PY -0.28899 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.88507 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.21610 + 8 5PY -0.23117 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.77341 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.12574 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 1.21901 + 12 6D-1 0.68116 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 -0.39679 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 -0.39679 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 -0.02713 0.00000 + 16 2S 0.00000 0.00000 0.00000 -1.05723 0.00000 + 17 3S 0.00000 0.00000 0.00000 2.07722 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 -0.26847 + 19 4PY -0.34141 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.39730 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 -0.51186 + 22 5PY 0.20268 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 -0.91348 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.21233 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 1.21764 + 26 6D-1 -0.39591 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.99935 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.99935 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.44222 0.00000 + 30 2S 0.00000 0.00000 0.00000 0.13468 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.54180 + 32 3PY 0.94943 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 1.24197 0.00000 + 31 32 33 + V V V + Eigenvalues -- 2.89471 3.17573 3.43586 + 1 1 C 1S 0.00000 -0.09899 0.09820 + 2 2S 0.00000 -1.45936 -0.97133 + 3 3S 0.00000 -1.67201 -1.64124 + 4 4PX 0.00000 0.00000 0.00000 + 5 4PY 0.34810 0.00000 0.00000 + 6 4PZ 0.00000 -1.34529 0.40429 + 7 5PX 0.00000 0.00000 0.00000 + 8 5PY 0.21610 0.00000 0.00000 + 9 5PZ 0.00000 -1.22983 1.16012 + 10 6D 0 0.00000 -0.46086 -2.30808 + 11 6D+1 0.00000 0.00000 0.00000 + 12 6D-1 1.21901 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.06946 0.10869 + 16 2S 0.00000 -0.38675 1.59975 + 17 3S 0.00000 3.45139 -0.71609 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY -0.26847 0.00000 0.00000 + 20 4PZ 0.00000 -0.57195 -1.01139 + 21 5PX 0.00000 0.00000 0.00000 + 22 5PY -0.51186 0.00000 0.00000 + 23 5PZ 0.00000 -1.68878 0.20273 + 24 6D 0 0.00000 1.39363 0.20136 + 25 6D+1 0.00000 0.00000 0.00000 + 26 6D-1 1.21764 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 -0.02214 2.33096 + 30 2S 0.00000 -0.35309 0.93593 + 31 3PX 0.00000 0.00000 0.00000 + 32 3PY 0.54180 0.00000 0.00000 + 33 3PZ 0.00000 -0.08021 1.44606 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03392 + 2 2S -0.06109 0.15828 + 3 3S -0.04822 0.09368 0.07347 + 4 4PX 0.00000 0.00000 0.00000 0.16215 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16215 + 6 4PZ -0.00642 0.00942 -0.05411 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09929 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09929 + 9 5PZ 0.01702 -0.02940 -0.01989 0.00000 0.00000 + 10 6D 0 -0.00064 0.00749 0.00542 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01747 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01747 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.01053 -0.01869 -0.00745 0.00000 0.00000 + 16 2S -0.02078 0.03019 0.01765 0.00000 0.00000 + 17 3S -0.00777 -0.00253 0.01021 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17339 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17339 + 20 4PZ 0.05885 -0.12169 -0.01753 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10916 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10916 + 23 5PZ 0.02961 -0.06031 -0.00512 0.00000 0.00000 + 24 6D 0 -0.00541 0.01129 0.00277 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01591 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01591 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.05126 0.09839 0.10186 0.00000 0.00000 + 30 2S 0.00024 0.00335 0.01742 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00692 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00692 + 33 3PZ -0.00857 0.01364 0.01073 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.21893 + 7 5PX 0.00000 0.06080 + 8 5PY 0.00000 0.00000 0.06080 + 9 5PZ 0.01498 0.00000 0.00000 0.00980 + 10 6D 0 -0.00016 0.00000 0.00000 -0.00025 0.00083 + 11 6D+1 0.00000 0.01069 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01069 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.03413 0.00000 0.00000 -0.00613 -0.00668 + 16 2S 0.06510 0.00000 0.00000 0.02302 0.01056 + 17 3S 0.02480 0.00000 0.00000 0.02816 0.00998 + 18 4PX 0.00000 0.10617 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10617 0.00000 0.00000 + 20 4PZ -0.16644 0.00000 0.00000 0.02604 0.00085 + 21 5PX 0.00000 0.06684 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06684 0.00000 0.00000 + 23 5PZ -0.08315 0.00000 0.00000 0.01762 0.00229 + 24 6D 0 0.01367 0.00000 0.00000 -0.00162 0.00029 + 25 6D+1 0.00000 -0.00974 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00974 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.15064 0.00000 0.00000 -0.02944 0.00542 + 30 2S -0.05015 0.00000 0.00000 -0.00210 0.00123 + 31 3PX 0.00000 0.00424 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00424 0.00000 0.00000 + 33 3PZ -0.00927 0.00000 0.00000 -0.00353 0.00059 + 11 12 13 14 15 + 11 6D+1 0.00188 + 12 6D-1 0.00000 0.00188 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04224 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08307 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10647 + 18 4PX 0.01868 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01868 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02251 + 21 5PX 0.01176 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01176 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02472 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00035 + 25 6D+1 -0.00171 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00171 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00992 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00006 + 31 3PX 0.00075 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00075 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 + 16 17 18 19 20 + 16 2S 0.21177 + 17 3S 0.21057 0.22498 + 18 4PX 0.00000 0.00000 0.18540 + 19 4PY 0.00000 0.00000 0.00000 0.18540 + 20 4PZ 0.05345 0.11755 0.00000 0.00000 0.29045 + 21 5PX 0.00000 0.00000 0.11672 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11672 0.00000 + 23 5PZ 0.06380 0.09890 0.00000 0.00000 0.16899 + 24 6D 0 0.00186 -0.00314 0.00000 0.00000 -0.02085 + 25 6D+1 0.00000 0.00000 -0.01701 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01701 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01926 -0.01151 0.00000 0.00000 0.04301 + 30 2S 0.00471 0.01447 0.00000 0.00000 0.04637 + 31 3PX 0.00000 0.00000 0.00740 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00740 0.00000 + 33 3PZ -0.00189 -0.00309 0.00000 0.00000 -0.00423 + 21 22 23 24 25 + 21 5PX 0.07349 + 22 5PY 0.00000 0.07349 + 23 5PZ 0.00000 0.00000 0.10366 + 24 6D 0 0.00000 0.00000 -0.01119 0.00167 + 25 6D+1 -0.01071 0.00000 0.00000 0.00000 0.00156 + 26 6D-1 0.00000 -0.01071 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.02322 -0.00244 0.00000 + 30 2S 0.00000 0.00000 0.02687 -0.00316 0.00000 + 31 3PX 0.00466 0.00000 0.00000 0.00000 -0.00068 + 32 3PY 0.00000 0.00466 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00239 0.00041 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00156 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.17382 + 30 2S 0.00000 0.00000 0.00000 0.03887 0.01354 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00068 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.01569 0.00245 + 31 32 33 + 31 3PX 0.00030 + 32 3PY 0.00000 0.00030 + 33 3PZ 0.00000 0.00000 0.00167 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03392 + 2 2S -0.06109 0.15828 + 3 3S -0.04822 0.09368 0.07347 + 4 4PX 0.00000 0.00000 0.00000 0.16215 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.16215 + 6 4PZ -0.00642 0.00942 -0.05411 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09929 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09929 + 9 5PZ 0.01702 -0.02940 -0.01989 0.00000 0.00000 + 10 6D 0 -0.00064 0.00749 0.00542 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01747 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01747 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.01053 -0.01869 -0.00745 0.00000 0.00000 + 16 2S -0.02078 0.03019 0.01765 0.00000 0.00000 + 17 3S -0.00777 -0.00253 0.01021 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17339 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17339 + 20 4PZ 0.05885 -0.12169 -0.01753 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10916 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10916 + 23 5PZ 0.02961 -0.06031 -0.00512 0.00000 0.00000 + 24 6D 0 -0.00541 0.01129 0.00277 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01591 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01591 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.05126 0.09839 0.10186 0.00000 0.00000 + 30 2S 0.00024 0.00335 0.01742 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00692 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00692 + 33 3PZ -0.00857 0.01364 0.01073 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.21893 + 7 5PX 0.00000 0.06080 + 8 5PY 0.00000 0.00000 0.06080 + 9 5PZ 0.01498 0.00000 0.00000 0.00980 + 10 6D 0 -0.00016 0.00000 0.00000 -0.00025 0.00083 + 11 6D+1 0.00000 0.01069 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01069 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.03413 0.00000 0.00000 -0.00613 -0.00668 + 16 2S 0.06510 0.00000 0.00000 0.02302 0.01056 + 17 3S 0.02480 0.00000 0.00000 0.02816 0.00998 + 18 4PX 0.00000 0.10617 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10617 0.00000 0.00000 + 20 4PZ -0.16644 0.00000 0.00000 0.02604 0.00085 + 21 5PX 0.00000 0.06684 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06684 0.00000 0.00000 + 23 5PZ -0.08315 0.00000 0.00000 0.01762 0.00229 + 24 6D 0 0.01367 0.00000 0.00000 -0.00162 0.00029 + 25 6D+1 0.00000 -0.00974 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00974 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.15064 0.00000 0.00000 -0.02944 0.00542 + 30 2S -0.05015 0.00000 0.00000 -0.00210 0.00123 + 31 3PX 0.00000 0.00424 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00424 0.00000 0.00000 + 33 3PZ -0.00927 0.00000 0.00000 -0.00353 0.00059 + 11 12 13 14 15 + 11 6D+1 0.00188 + 12 6D-1 0.00000 0.00188 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04224 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08307 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10647 + 18 4PX 0.01868 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01868 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02251 + 21 5PX 0.01176 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01176 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02472 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00035 + 25 6D+1 -0.00171 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00171 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00992 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00006 + 31 3PX 0.00075 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00075 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 + 16 17 18 19 20 + 16 2S 0.21177 + 17 3S 0.21057 0.22498 + 18 4PX 0.00000 0.00000 0.18540 + 19 4PY 0.00000 0.00000 0.00000 0.18540 + 20 4PZ 0.05345 0.11755 0.00000 0.00000 0.29045 + 21 5PX 0.00000 0.00000 0.11672 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11672 0.00000 + 23 5PZ 0.06380 0.09890 0.00000 0.00000 0.16899 + 24 6D 0 0.00186 -0.00314 0.00000 0.00000 -0.02085 + 25 6D+1 0.00000 0.00000 -0.01701 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01701 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.01926 -0.01151 0.00000 0.00000 0.04301 + 30 2S 0.00471 0.01447 0.00000 0.00000 0.04637 + 31 3PX 0.00000 0.00000 0.00740 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00740 0.00000 + 33 3PZ -0.00189 -0.00309 0.00000 0.00000 -0.00423 + 21 22 23 24 25 + 21 5PX 0.07349 + 22 5PY 0.00000 0.07349 + 23 5PZ 0.00000 0.00000 0.10366 + 24 6D 0 0.00000 0.00000 -0.01119 0.00167 + 25 6D+1 -0.01071 0.00000 0.00000 0.00000 0.00156 + 26 6D-1 0.00000 -0.01071 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.02322 -0.00244 0.00000 + 30 2S 0.00000 0.00000 0.02687 -0.00316 0.00000 + 31 3PX 0.00466 0.00000 0.00000 0.00000 -0.00068 + 32 3PY 0.00000 0.00466 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 -0.00239 0.00041 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00156 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.17382 + 30 2S 0.00000 0.00000 0.00000 0.03887 0.01354 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00068 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.01569 0.00245 + 31 32 33 + 31 3PX 0.00030 + 32 3PY 0.00000 0.00030 + 33 3PZ 0.00000 0.00000 0.00167 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06784 + 2 2S -0.02519 0.31657 + 3 3S -0.01732 0.14997 0.14693 + 4 4PX 0.00000 0.00000 0.00000 0.32431 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.32431 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10540 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10540 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00135 -0.00102 0.00000 0.00000 + 16 2S -0.00106 0.01542 0.01309 0.00000 0.00000 + 17 3S -0.00128 -0.00219 0.01284 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.04986 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04986 + 20 4PZ -0.00588 0.07067 0.00651 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.06914 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06914 + 23 5PZ -0.00955 0.07378 0.00557 0.00000 0.00000 + 24 6D 0 -0.00130 0.00632 0.00045 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00913 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00913 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00579 0.06972 0.09560 0.00000 0.00000 + 30 2S 0.00004 0.00322 0.02596 0.00000 0.00000 + 31 3PX 0.00000 0.00000 0.00000 0.00327 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00327 + 33 3PZ -0.00187 0.01133 0.00525 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.43786 + 7 5PX 0.00000 0.12159 + 8 5PY 0.00000 0.00000 0.12159 + 9 5PZ 0.01590 0.00000 0.00000 0.01961 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00166 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.00474 0.00000 0.00000 -0.00138 -0.00204 + 16 2S 0.04664 0.00000 0.00000 0.02384 0.00917 + 17 3S 0.01621 0.00000 0.00000 0.03607 0.00411 + 18 4PX 0.00000 0.04458 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04458 0.00000 0.00000 + 20 4PZ 0.11544 0.00000 0.00000 -0.00244 -0.00042 + 21 5PX 0.00000 0.08393 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08393 0.00000 0.00000 + 23 5PZ 0.02745 0.00000 0.00000 0.00336 0.00046 + 24 6D 0 0.00672 0.00000 0.00000 0.00022 0.00001 + 25 6D+1 0.00000 0.00295 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00295 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.12242 0.00000 0.00000 0.03317 0.00442 + 30 2S 0.02091 0.00000 0.00000 0.00222 0.00019 + 31 3PX 0.00000 0.00253 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00253 0.00000 0.00000 + 33 3PZ 0.00762 0.00000 0.00000 0.00004 0.00017 + 11 12 13 14 15 + 11 6D+1 0.00376 + 12 6D-1 0.00000 0.00376 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08447 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03595 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03870 + 18 4PX 0.01273 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01273 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00796 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00796 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00143 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00143 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 3PX -0.00069 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00069 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.42355 + 17 3S 0.33490 0.44996 + 18 4PX 0.00000 0.00000 0.37080 + 19 4PY 0.00000 0.00000 0.00000 0.37080 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.58090 + 21 5PX 0.00000 0.00000 0.12190 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12190 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.17648 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00024 -0.00132 0.00000 0.00000 -0.00091 + 30 2S 0.00091 0.00673 0.00000 0.00000 -0.00659 + 31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 33 3PZ -0.00002 -0.00040 0.00000 0.00000 0.00010 + 21 22 23 24 25 + 21 5PX 0.14697 + 22 5PY 0.00000 0.14697 + 23 5PZ 0.00000 0.00000 0.20732 + 24 6D 0 0.00000 0.00000 0.00000 0.00334 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00312 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 -0.00748 -0.00010 0.00000 + 30 2S 0.00000 0.00000 -0.01790 -0.00030 0.00000 + 31 3PX 0.00032 0.00000 0.00000 0.00000 0.00001 + 32 3PY 0.00000 0.00032 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00080 0.00002 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00312 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.34764 + 30 2S 0.00000 0.00000 0.00000 0.05324 0.02708 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00059 + 32 3PY 0.00000 0.00059 + 33 3PZ 0.00000 0.00000 0.00333 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99865 0.99933 0.99933 0.00000 + 2 2S 0.68827 0.34414 0.34414 0.00000 + 3 3S 0.44384 0.22192 0.22192 0.00000 + 4 4PX 0.56110 0.28055 0.28055 0.00000 + 5 4PY 0.56110 0.28055 0.28055 0.00000 + 6 4PZ 0.81244 0.40622 0.40622 0.00000 + 7 5PX 0.36098 0.18049 0.18049 0.00000 + 8 5PY 0.36098 0.18049 0.18049 0.00000 + 9 5PZ 0.13060 0.06530 0.06530 0.00000 + 10 6D 0 0.01773 0.00887 0.00887 0.00000 + 11 6D+1 0.02518 0.01259 0.01259 0.00000 + 12 6D-1 0.02518 0.01259 0.01259 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 1.99930 0.99965 0.99965 0.00000 + 16 2S 0.83023 0.41511 0.41511 0.00000 + 17 3S 0.81693 0.40846 0.40846 0.00000 + 18 4PX 0.59988 0.29994 0.29994 0.00000 + 19 4PY 0.59988 0.29994 0.29994 0.00000 + 20 4PZ 0.93385 0.46692 0.46692 0.00000 + 21 5PX 0.43021 0.21510 0.21510 0.00000 + 22 5PY 0.43021 0.21510 0.21510 0.00000 + 23 5PZ 0.46029 0.23015 0.23015 0.00000 + 24 6D 0 0.01539 0.00769 0.00769 0.00000 + 25 6D+1 0.01663 0.00832 0.00832 0.00000 + 26 6D-1 0.01663 0.00832 0.00832 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S 0.71039 0.35519 0.35519 0.00000 + 30 2S 0.11570 0.05785 0.05785 0.00000 + 31 3PX 0.00603 0.00301 0.00301 0.00000 + 32 3PY 0.00603 0.00301 0.00301 0.00000 + 33 3PZ 0.02638 0.01319 0.01319 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.558122 1.023085 0.404855 + 2 N 1.023085 6.152363 -0.026038 + 3 H 0.404855 -0.026038 0.485712 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.013939 0.000000 + 2 N -0.149410 0.000000 + 3 H 0.135472 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.149410 0.000000 + 2 N -0.149410 0.000000 + Electronic spatial extent (au): = 49.2070 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -3.1414 Tot= 3.1414 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7142 YY= -11.7142 ZZ= -9.4822 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7440 YY= -0.7440 ZZ= 1.4880 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -7.3871 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2220 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2220 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.1508 YYYY= -11.1508 ZZZZ= -34.1002 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.7169 XXZZ= -8.7086 YYZZ= -8.7086 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.394391696004D+01 E-N=-2.653195264496D+02 KE= 9.267901561722D+01 + Symmetry A1 KE= 8.730403922720D+01 + Symmetry A2 KE= 9.458904349830D-52 + Symmetry B1 KE= 2.687488195009D+00 + Symmetry B2 KE= 2.687488195009D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.603067 22.132262 + 2 O -11.297761 16.022421 + 3 O -1.236677 2.258124 + 4 O -0.807365 1.280815 + 5 O -0.577317 1.958398 + 6 O -0.492434 1.343744 + 7 O -0.492434 1.343744 + 8 V 0.181383 0.672607 + 9 V 0.189782 1.295802 + 10 V 0.189782 1.295802 + 11 V 0.343185 1.029544 + 12 V 0.671286 1.964216 + 13 V 0.671286 1.964216 + 14 V 0.746604 1.768888 + 15 V 0.874401 1.803576 + 16 V 0.932589 2.043602 + 17 V 1.051079 2.781572 + 18 V 1.051079 2.781572 + 19 V 1.304105 3.553804 + 20 V 1.329601 2.070401 + 21 V 1.329601 2.070401 + 22 V 1.330601 1.915010 + 23 V 1.330601 1.915010 + 24 V 1.687045 3.000374 + 25 V 2.005648 2.820718 + 26 V 2.005648 2.820718 + 27 V 2.188167 2.959404 + 28 V 2.188167 2.959404 + 29 V 2.392491 3.917291 + 30 V 2.894713 3.804969 + 31 V 2.894713 3.804969 + 32 V 3.175727 5.036042 + 33 V 3.435863 5.766018 + Total kinetic energy from orbitals= 9.267901561722D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1N1\LOOS\25-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1 + ,1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\Stat + e=1-SG\HF=-92.8833944\MP2=-93.1672447\MP3=-93.1696799\PUHF=-92.8833944 + \PMP2-0=-93.1672447\MP4SDQ=-93.1765701\CCSD=-93.1763493\CCSD(T)=-93.18 + 81676\RMSD=3.773e-09\PG=C*V [C*(H1C1N1)]\\@ + + + IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE + ON A SUBJECT UNTIL HE WRITES UPON IT. + + -- CICERO + Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:08 2019. diff --git a/Ref/Molecules/g09/VDZ/HCN.xyz b/Ref/Molecules/g09/VDZ/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/Ref/Molecules/g09/HCO.inp b/Ref/Molecules/g09/VDZ/HCO.inp similarity index 66% rename from Ref/Molecules/g09/HCO.inp rename to Ref/Molecules/g09/VDZ/HCO.inp index 9330443..04d0104 100644 --- a/Ref/Molecules/g09/HCO.inp +++ b/Ref/Molecules/g09/VDZ/HCO.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/HCO.out b/Ref/Molecules/g09/VDZ/HCO.out new file mode 100644 index 0000000..f4d6c8e --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HCO.out @@ -0,0 +1,1535 @@ + Entering Gaussian System, Link 0=g09 + Input=HCO.inp + Output=HCO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39918.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39919. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:08 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + O 1 CO + H 1 CH 2 HCO + Variables: + CO 1.17621 + CH 1.1286 + HCO 124.03532 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 + NucSpn= 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.176211 + 3 1 0 0.935259 0.000000 -0.631679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.176211 0.000000 + 3 H 1.128595 2.035479 0.000000 + Stoichiometry CHO(2) + Framework group CS[SG(CHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.062351 0.585200 0.000000 + 2 8 0 0.062351 -0.591010 0.000000 + 3 1 0 -0.872908 1.216880 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 + Leave Link 202 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 49 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.117825528522 1.105868501355 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.117825528522 1.105868501355 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.117825528522 1.105868501355 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.117825528522 -1.116847539523 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.117825528522 -1.116847539523 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.117825528522 -1.116847539523 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.117825528522 -1.116847539523 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 -1.649557399306 2.299569308049 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 -1.649557399306 2.299569308049 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 -1.649557399306 2.299569308049 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A' symmetry. + There are 9 symmetry adapted cartesian basis functions of A" symmetry. + There are 24 symmetry adapted basis functions of A' symmetry. + There are 9 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 73 primitive gaussians, 35 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 26.4883024281 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 33 RedAO= T EigKep= 2.92D-02 NBF= 24 9 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 24 9 + Leave Link 302 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.252127979507 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') + The electronic state of the initial guess is 2-A'. + Leave Link 401 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1029517. + IVT= 22718 IEndB= 22718 NGot= 33554432 MDV= 33363922 + LenX= 33363922 LenY= 33362256 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.215262820041 + DIIS: error= 3.68D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.215262820041 IErMin= 1 ErrMin= 3.68D-02 + ErrMax= 3.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-02 BMatP= 6.71D-02 + IDIUse=3 WtCom= 6.32D-01 WtEn= 3.68D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.261 Goal= None Shift= 0.000 + GapD= 0.261 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.33D-03 MaxDP=8.40D-02 OVMax= 7.57D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -113.233144041199 Delta-E= -0.017881221158 Rises=F Damp=T + DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.233144041199 IErMin= 2 ErrMin= 1.42D-02 + ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 6.71D-02 + IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 + Coeff-Com: -0.428D+00 0.143D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.367D+00 0.137D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=4.29D-03 MaxDP=5.19D-02 DE=-1.79D-02 OVMax= 6.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.249996705604 Delta-E= -0.016852664405 Rises=F Damp=F + DIIS: error= 9.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.249996705604 IErMin= 3 ErrMin= 9.14D-03 + ErrMax= 9.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 1.27D-02 + IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02 + Coeff-Com: -0.333D+00 0.630D+00 0.703D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.302D+00 0.572D+00 0.730D+00 + Gap= 0.224 Goal= None Shift= 0.000 + RMSDP=2.01D-03 MaxDP=2.35D-02 DE=-1.69D-02 OVMax= 2.61D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.253107677686 Delta-E= -0.003110972081 Rises=F Damp=F + DIIS: error= 9.23D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.253107677686 IErMin= 4 ErrMin= 9.23D-04 + ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 4.24D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 + Coeff-Com: -0.539D-01 0.878D-01 0.806D-01 0.885D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.534D-01 0.870D-01 0.799D-01 0.886D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=7.80D-04 MaxDP=1.01D-02 DE=-3.11D-03 OVMax= 1.01D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -113.253338310199 Delta-E= -0.000230632513 Rises=F Damp=F + DIIS: error= 1.31D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.253338310199 IErMin= 4 ErrMin= 9.23D-04 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 7.48D-05 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: 0.246D-01-0.384D-01-0.177D+00 0.520D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.243D-01-0.379D-01-0.175D+00 0.513D-01 0.114D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=3.42D-04 MaxDP=3.41D-03 DE=-2.31D-04 OVMax= 4.17D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.253462317950 Delta-E= -0.000124007752 Rises=F Damp=F + DIIS: error= 6.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.253462317950 IErMin= 6 ErrMin= 6.18D-04 + ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.48D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 + Coeff-Com: 0.101D-02 0.131D-03-0.352D-01 0.630D-01-0.187D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.100D-02 0.130D-03-0.349D-01 0.626D-01-0.186D+00 0.116D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.69D-04 MaxDP=2.27D-03 DE=-1.24D-04 OVMax= 1.94D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -113.253499620895 Delta-E= -0.000037302945 Rises=F Damp=F + DIIS: error= 4.23D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.253499620895 IErMin= 7 ErrMin= 4.23D-04 + ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.05D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 + Coeff-Com: 0.274D-02-0.436D-02-0.129D-01-0.342D-02 0.265D-01-0.109D+01 + Coeff-Com: 0.208D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.273D-02-0.435D-02-0.128D-01-0.340D-02 0.264D-01-0.108D+01 + Coeff: 0.208D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=3.04D-03 DE=-3.73D-05 OVMax= 2.84D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -113.253523667092 Delta-E= -0.000024046197 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.253523667092 IErMin= 8 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 3.79D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.111D+00 0.345D+00 + Coeff-Com: -0.124D+01 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.110D+00 0.345D+00 + Coeff: -0.124D+01 0.179D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=7.02D-05 MaxDP=1.11D-03 DE=-2.40D-05 OVMax= 1.20D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -113.253525857920 Delta-E= -0.000002190829 Rises=F Damp=F + DIIS: error= 1.83D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.253525857920 IErMin= 9 ErrMin= 1.83D-05 + ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01 + Coeff-Com: 0.118D+00-0.482D+00 0.137D+01 + Coeff: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01 + Coeff: 0.118D+00-0.482D+00 0.137D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.29D-05 MaxDP=1.75D-04 DE=-2.19D-06 OVMax= 2.32D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -113.253525916057 Delta-E= -0.000000058137 Rises=F Damp=F + DIIS: error= 3.62D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.253525916057 IErMin=10 ErrMin= 3.62D-06 + ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01 + Coeff-Com: 0.548D-01-0.460D-01-0.137D+00 0.115D+01 + Coeff: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01 + Coeff: 0.548D-01-0.460D-01-0.137D+00 0.115D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.52D-05 DE=-5.81D-08 OVMax= 1.57D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -113.253525916922 Delta-E= -0.000000000864 Rises=F Damp=F + DIIS: error= 8.02D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.253525916922 IErMin=11 ErrMin= 8.02D-07 + ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 5.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02 + Coeff-Com: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01 + Coeff: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02 + Coeff: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=2.57D-06 DE=-8.64D-10 OVMax= 3.48D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -113.253525916950 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 4.14D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -113.253525916950 IErMin=12 ErrMin= 4.14D-07 + ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 3.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04 + Coeff-Com: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01 + Coeff: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04 + Coeff: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=3.92D-06 DE=-2.86D-11 OVMax= 3.38D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -113.253525916977 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 2.61D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -113.253525916977 IErMin=13 ErrMin= 2.61D-08 + ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 7.40D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03 + Coeff-Com: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00 + Coeff-Com: 0.128D+01 + Coeff: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03 + Coeff: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00 + Coeff: 0.128D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=1.13D-07 DE=-2.69D-11 OVMax= 1.29D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -113.253525916977 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.44D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= -113.253525916977 IErMin=14 ErrMin= 1.44D-08 + ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-15 BMatP= 3.27D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05 + Coeff-Com: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02 + Coeff-Com: -0.176D+00 0.117D+01 + Coeff: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05 + Coeff: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02 + Coeff: -0.176D+00 0.117D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=8.97D-09 MaxDP=9.76D-08 DE= 5.68D-14 OVMax= 9.21D-08 + + SCF Done: E(ROHF) = -113.253525917 A.U. after 14 cycles + NFock= 14 Conv=0.90D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.131060699424D+02 PE=-3.200885248379D+02 EE= 6.724062655046D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.06D-04 + Largest core mixing into a valence orbital is 4.03D-05 + Largest valence mixing into a core orbital is 1.23D-04 + Largest core mixing into a valence orbital is 4.51D-05 + Range of M.O.s used for correlation: 3 33 + NBasis= 33 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 31 NOA= 6 NOB= 5 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3100377967D-02 + Leave Link 801 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33364571 + LASXX= 38507 LTotXX= 38507 LenRXX= 38507 + LTotAB= 44758 MaxLAS= 117180 LenRXY= 117180 + NonZer= 125550 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 876583 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33364571 + LASXX= 32953 LTotXX= 32953 LenRXX= 97650 + LTotAB= 24543 MaxLAS= 97650 LenRXY= 24543 + NonZer= 104625 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 843089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1152309347D-01 E2= -0.3940194589D-01 + alpha-beta T2 = 0.6974058216D-01 E2= -0.2196479340D+00 + beta-beta T2 = 0.1375846278D-01 E2= -0.3983840307D-01 + ANorm= 0.1047304257D+01 + E2 = -0.3019886609D+00 EUMP2 = -0.11355551457789D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.11325352592D+03 E(PMP2)= -0.11355551458D+03 + Leave Link 804 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=989067. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= 0.49523886D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8895534D-02 conv= 1.00D-05. + RLE energy= -0.2974804871 + E3= -0.42354590D-03 EROMP3= -0.11355593812D+03 + E4(SDQ)= -0.10601514D-01 ROMP4(SDQ)= -0.11356653964D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29740995 E(Corr)= -113.55093587 + NORM(A)= 0.10454692D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.8791825D-01 conv= 1.00D-05. + RLE energy= -0.2974693123 + DE(Corr)= -0.29697341 E(CORR)= -113.55049933 Delta= 4.37D-04 + NORM(A)= 0.10453996D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2161880D-01 conv= 1.00D-05. + RLE energy= -0.3027972474 + DE(Corr)= -0.29922798 E(CORR)= -113.55275389 Delta=-2.25D-03 + NORM(A)= 0.10483524D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.2983723D-01 conv= 1.00D-05. + RLE energy= -0.3194768741 + DE(Corr)= -0.30260555 E(CORR)= -113.55613147 Delta=-3.38D-03 + NORM(A)= 0.10752401D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.3897109D-01 conv= 1.00D-05. + RLE energy= -0.3110293106 + DE(Corr)= -0.32052732 E(CORR)= -113.57405324 Delta=-1.79D-02 + NORM(A)= 0.10587470D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.4432779D-02 conv= 1.00D-05. + RLE energy= -0.3117873222 + DE(Corr)= -0.31080185 E(CORR)= -113.56432777 Delta= 9.73D-03 + NORM(A)= 0.10605767D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.6993872D-03 conv= 1.00D-05. + RLE energy= -0.3117687253 + DE(Corr)= -0.31178832 E(CORR)= -113.56531424 Delta=-9.86D-04 + NORM(A)= 0.10606912D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.8690132D-03 conv= 1.00D-05. + RLE energy= -0.3117814278 + DE(Corr)= -0.31179470 E(CORR)= -113.56532062 Delta=-6.38D-06 + NORM(A)= 0.10606885D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 8.1982803D-04 conv= 1.00D-05. + RLE energy= -0.3117818551 + DE(Corr)= -0.31177517 E(CORR)= -113.56530109 Delta= 1.95D-05 + NORM(A)= 0.10607027D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.5907151D-04 conv= 1.00D-05. + RLE energy= -0.3117810501 + DE(Corr)= -0.31178259 E(CORR)= -113.56530851 Delta=-7.42D-06 + NORM(A)= 0.10606970D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.0895113D-04 conv= 1.00D-05. + RLE energy= -0.3117808711 + DE(Corr)= -0.31178046 E(CORR)= -113.56530638 Delta= 2.13D-06 + NORM(A)= 0.10606981D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.5256093D-05 conv= 1.00D-05. + RLE energy= -0.3117819715 + DE(Corr)= -0.31178170 E(CORR)= -113.56530762 Delta=-1.24D-06 + NORM(A)= 0.10606987D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.7219677D-05 conv= 1.00D-05. + RLE energy= -0.3117817131 + DE(Corr)= -0.31178147 E(CORR)= -113.56530739 Delta= 2.28D-07 + NORM(A)= 0.10606996D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.3842051D-05 conv= 1.00D-05. + RLE energy= -0.3117818217 + DE(Corr)= -0.31178182 E(CORR)= -113.56530773 Delta=-3.45D-07 + NORM(A)= 0.10607000D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.5523708D-06 conv= 1.00D-05. + RLE energy= -0.3117818789 + DE(Corr)= -0.31178184 E(CORR)= -113.56530776 Delta=-2.49D-08 + NORM(A)= 0.10607002D+01 + CI/CC converged in 15 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 6.55D-06 Conv= 1.00D-05 + Largest amplitude= 9.87D-02 + Time for triples= 4.85 seconds. + T4(CCSD)= -0.12368822D-01 + T5(CCSD)= 0.17254231D-02 + CCSD(T)= -0.11357595116D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A') (A') + The electronic state is 2-A'. + Alpha occ. eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353 + Alpha occ. eigenvalues -- -0.63971 -0.57461 -0.37463 + Alpha virt. eigenvalues -- 0.12866 0.20341 0.36333 0.63082 0.66553 + Alpha virt. eigenvalues -- 0.69478 0.87768 0.95349 1.08006 1.20196 + Alpha virt. eigenvalues -- 1.24553 1.26847 1.32454 1.47412 1.73880 + Alpha virt. eigenvalues -- 1.83411 1.94180 1.96197 2.42861 2.58607 + Alpha virt. eigenvalues -- 2.98600 3.03347 3.42200 3.55612 3.84488 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353 + 1 1 C 1S 0.00010 0.99740 -0.10627 -0.14445 -0.00848 + 2 2S 0.00008 0.01655 0.21049 0.33262 0.04230 + 3 3S 0.00206 -0.00346 0.07897 0.21694 -0.07809 + 4 4PX -0.00006 -0.00115 -0.00426 -0.15017 0.19641 + 5 4PY 0.00019 -0.00147 -0.19807 0.07166 -0.33407 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.00014 0.00086 0.00172 -0.04996 0.06359 + 8 5PY -0.00119 -0.00115 -0.01412 0.06642 -0.03485 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00022 -0.00093 -0.01667 -0.00581 -0.00512 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00058 -0.00081 -0.03797 0.00381 -0.02821 + 14 6D-2 -0.00004 -0.00053 0.00517 -0.00178 -0.00277 + 15 2 O 1S 0.99719 -0.00049 -0.19766 0.09063 0.05490 + 16 2S 0.01565 0.00051 0.41540 -0.20286 -0.12384 + 17 3S -0.00506 -0.00201 0.37015 -0.28755 -0.24117 + 18 4PX -0.00001 0.00005 -0.00536 -0.07077 0.16117 + 19 4PY 0.00180 0.00039 0.14529 0.26357 0.43905 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00003 -0.00027 -0.00355 -0.03278 0.09737 + 22 5PY -0.00143 -0.00144 0.03192 0.15163 0.24902 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00022 -0.00001 -0.00891 -0.00615 -0.01072 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00017 -0.00017 -0.01575 -0.01190 -0.02007 + 28 6D-2 -0.00002 -0.00010 -0.00027 -0.00624 0.01081 + 29 3 H 1S -0.00027 -0.00048 0.03559 0.29145 -0.23960 + 30 2S -0.00004 0.00167 -0.00219 0.04878 -0.08791 + 31 3PX 0.00005 -0.00059 0.00632 0.02522 -0.01842 + 32 3PY 0.00026 0.00023 -0.00930 -0.01669 0.00470 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O V V + Eigenvalues -- -0.63971 -0.57461 -0.37463 0.12866 0.20341 + 1 1 C 1S 0.00000 -0.04933 -0.08233 0.00000 0.07705 + 2 2S 0.00000 0.10869 0.19238 0.00000 -0.09096 + 3 3S 0.00000 0.16734 0.48552 0.00000 -1.43205 + 4 4PX 0.00000 0.19268 0.43690 0.00000 0.25192 + 5 4PY 0.00000 0.19992 0.22511 0.00000 -0.13438 + 6 4PZ 0.31380 0.00000 0.00000 0.42252 0.00000 + 7 5PX 0.00000 0.09707 0.29598 0.00000 0.89763 + 8 5PY 0.00000 0.06173 0.14723 0.00000 -0.41513 + 9 5PZ 0.17449 0.00000 0.00000 0.73471 0.00000 + 10 6D 0 0.00000 0.00319 0.00692 0.00000 0.01652 + 11 6D+1 -0.00498 0.00000 0.00000 -0.00929 0.00000 + 12 6D-1 -0.05846 0.00000 0.00000 0.03035 0.00000 + 13 6D+2 0.00000 0.00797 0.00400 0.00000 -0.01324 + 14 6D-2 0.00000 -0.05727 0.05229 0.00000 0.02269 + 15 2 O 1S 0.00000 -0.00177 0.01298 0.00000 -0.00001 + 16 2S 0.00000 0.00323 -0.03255 0.00000 -0.00280 + 17 3S 0.00000 0.02852 -0.03703 0.00000 -0.00054 + 18 4PX 0.00000 0.52719 -0.32804 0.00000 -0.08988 + 19 4PY 0.00000 -0.13784 -0.08703 0.00000 0.04490 + 20 4PZ 0.51743 0.00000 0.00000 -0.35871 0.00000 + 21 5PX 0.00000 0.35660 -0.32068 0.00000 -0.23333 + 22 5PY 0.00000 -0.08308 -0.07314 0.00000 0.08499 + 23 5PZ 0.35210 0.00000 0.00000 -0.50391 0.00000 + 24 6D 0 0.00000 0.00397 0.00371 0.00000 -0.00173 + 25 6D+1 -0.00043 0.00000 0.00000 0.00027 0.00000 + 26 6D-1 0.03044 0.00000 0.00000 0.00669 0.00000 + 27 6D+2 0.00000 0.00623 0.00395 0.00000 0.00202 + 28 6D-2 0.00000 0.02240 0.00322 0.00000 0.00787 + 29 3 H 1S 0.00000 0.09174 -0.25678 0.00000 -0.02518 + 30 2S 0.00000 0.06116 -0.20981 0.00000 2.14756 + 31 3PX 0.00000 0.00384 0.00395 0.00000 0.01641 + 32 3PY 0.00000 0.00138 0.01299 0.00000 -0.01625 + 33 3PZ 0.00867 0.00000 0.00000 0.02822 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.36333 0.63082 0.66553 0.69478 0.87768 + 1 1 C 1S 0.04036 0.03031 0.00000 0.04355 -0.00946 + 2 2S 0.02879 -0.39018 0.00000 0.15201 -0.93919 + 3 3S -1.38424 0.13454 0.00000 -0.40028 2.69326 + 4 4PX -0.00362 -0.84128 0.00000 0.30547 0.27325 + 5 4PY 0.05644 -0.22822 0.00000 0.03972 -0.78806 + 6 4PZ 0.00000 0.00000 -1.03851 0.00000 0.00000 + 7 5PX -0.03827 1.35934 0.00000 0.48697 -1.03783 + 8 5PY 1.73517 -0.08352 0.00000 -0.44269 0.93638 + 9 5PZ 0.00000 0.00000 1.04597 0.00000 0.00000 + 10 6D 0 0.01761 -0.00074 0.00000 -0.18663 -0.00610 + 11 6D+1 0.00000 0.00000 -0.00376 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.02787 0.00000 0.00000 + 13 6D+2 0.03173 -0.00095 0.00000 0.07433 0.10803 + 14 6D-2 -0.01062 0.03528 0.00000 -0.17037 -0.16746 + 15 2 O 1S -0.09950 0.00887 0.00000 -0.00771 0.03607 + 16 2S 0.06477 -0.02743 0.00000 0.07251 -0.09766 + 17 3S 1.77568 -0.13787 0.00000 -0.14821 -0.26736 + 18 4PX -0.01780 -0.06080 0.00000 -0.21497 0.10044 + 19 4PY 0.10761 0.01584 0.00000 0.05475 -0.03713 + 20 4PZ 0.00000 0.00000 0.01336 0.00000 0.00000 + 21 5PX -0.00163 -0.18921 0.00000 -0.22259 -0.02343 + 22 5PY 0.60414 -0.07613 0.00000 0.01722 -0.51991 + 23 5PZ 0.00000 0.00000 -0.05676 0.00000 0.00000 + 24 6D 0 -0.01658 -0.00040 0.00000 -0.00457 -0.00864 + 25 6D+1 0.00000 0.00000 0.00010 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.04417 0.00000 0.00000 + 27 6D+2 -0.02754 0.00432 0.00000 0.00687 -0.02688 + 28 6D-2 -0.00103 -0.03063 0.00000 0.01930 0.00379 + 29 3 H 1S 0.05163 0.23130 0.00000 1.13744 -0.01931 + 30 2S -0.24948 0.37791 0.00000 -0.40675 -1.75961 + 31 3PX 0.01731 0.03352 0.00000 -0.13149 -0.25543 + 32 3PY 0.02568 -0.06818 0.00000 0.10267 0.10895 + 33 3PZ 0.00000 0.00000 -0.03969 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.95349 1.08006 1.20196 1.24553 1.26847 + 1 1 C 1S 0.03960 -0.04402 0.00000 -0.01151 0.00000 + 2 2S -1.22600 -0.79949 0.00000 -0.24451 0.00000 + 3 3S 1.66076 -0.40323 0.00000 0.43834 0.00000 + 4 4PX 0.06003 0.04299 0.00000 0.06243 0.00000 + 5 4PY 0.58831 0.39182 0.00000 -0.09807 0.00000 + 6 4PZ 0.00000 0.00000 0.07108 0.00000 0.03991 + 7 5PX -0.35923 -0.05379 0.00000 -0.65963 0.00000 + 8 5PY -0.42971 0.43395 0.00000 0.09415 0.00000 + 9 5PZ 0.00000 0.00000 0.05955 0.00000 -0.52864 + 10 6D 0 -0.16185 0.14496 0.00000 0.36008 0.00000 + 11 6D+1 0.00000 0.00000 0.69894 0.00000 -0.20654 + 12 6D-1 0.00000 0.00000 -0.08331 0.00000 0.29250 + 13 6D+2 -0.36498 0.35648 0.00000 -0.13052 0.00000 + 14 6D-2 -0.06544 0.00822 0.00000 0.13059 0.00000 + 15 2 O 1S -0.03965 -0.05795 0.00000 0.00333 0.00000 + 16 2S 0.15591 0.18234 0.00000 -0.01946 0.00000 + 17 3S -0.55278 0.90522 0.00000 0.01180 0.00000 + 18 4PX 0.05360 0.04853 0.00000 -0.82857 0.00000 + 19 4PY 0.41739 -0.55625 0.00000 -0.08786 0.00000 + 20 4PZ 0.00000 0.00000 -0.27567 0.00000 -0.88791 + 21 5PX -0.02283 -0.04823 0.00000 1.19574 0.00000 + 22 5PY 0.06416 1.55867 0.00000 0.10434 0.00000 + 23 5PZ 0.00000 0.00000 0.20067 0.00000 1.31389 + 24 6D 0 0.06173 0.00571 0.00000 0.02516 0.00000 + 25 6D+1 0.00000 0.00000 0.04888 0.00000 -0.01567 + 26 6D-1 0.00000 0.00000 0.00992 0.00000 -0.03981 + 27 6D+2 0.09740 0.01547 0.00000 -0.01889 0.00000 + 28 6D-2 -0.00038 0.00228 0.00000 -0.02597 0.00000 + 29 3 H 1S -0.05034 0.03431 0.00000 0.10501 0.00000 + 30 2S -0.58220 -0.17348 0.00000 -0.41011 0.00000 + 31 3PX 0.00171 -0.08884 0.00000 0.10048 0.00000 + 32 3PY 0.12687 -0.10649 0.00000 0.16767 0.00000 + 33 3PZ 0.00000 0.00000 -0.44965 0.00000 0.05122 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.32454 1.47412 1.73880 1.83411 1.94180 + 1 1 C 1S 0.00678 0.00000 0.05093 -0.01499 0.00000 + 2 2S -0.19689 0.00000 0.35567 0.19645 0.00000 + 3 3S 0.65093 0.00000 -0.48222 -0.25913 0.00000 + 4 4PX 0.09336 0.00000 -0.03214 -0.11688 0.00000 + 5 4PY 0.02951 0.00000 0.19585 -0.05417 0.00000 + 6 4PZ 0.00000 0.02751 0.00000 0.00000 -0.13233 + 7 5PX -0.64378 0.00000 0.59730 0.14501 0.00000 + 8 5PY 0.24519 0.00000 -0.23530 -0.38795 0.00000 + 9 5PZ 0.00000 -0.29034 0.00000 0.00000 -0.23044 + 10 6D 0 -0.53845 0.00000 0.65099 -0.01729 0.00000 + 11 6D+1 0.00000 0.39471 0.00000 0.00000 0.65012 + 12 6D-1 0.00000 0.92453 0.00000 0.00000 -0.50148 + 13 6D+2 0.18275 0.00000 -0.31605 -0.07414 0.00000 + 14 6D-2 0.59213 0.00000 0.27265 0.73777 0.00000 + 15 2 O 1S -0.00774 0.00000 -0.01860 0.01586 0.00000 + 16 2S 0.05924 0.00000 0.50496 -0.26647 0.00000 + 17 3S -0.09905 0.00000 -0.48179 0.04412 0.00000 + 18 4PX -0.22605 0.00000 0.18513 0.34412 0.00000 + 19 4PY 0.15913 0.00000 0.24318 -0.25738 0.00000 + 20 4PZ 0.00000 0.29125 0.00000 0.00000 -0.19372 + 21 5PX 0.79082 0.00000 -0.25881 -0.06043 0.00000 + 22 5PY -0.22314 0.00000 -0.26391 0.23829 0.00000 + 23 5PZ 0.00000 0.29455 0.00000 0.00000 0.08123 + 24 6D 0 -0.03240 0.00000 0.07345 0.01531 0.00000 + 25 6D+1 0.00000 0.03874 0.00000 0.00000 0.12315 + 26 6D-1 0.00000 -0.08580 0.00000 0.00000 0.05889 + 27 6D+2 0.03554 0.00000 -0.05931 -0.00340 0.00000 + 28 6D-2 -0.05025 0.00000 -0.01252 -0.14329 0.00000 + 29 3 H 1S -0.12688 0.00000 0.62808 0.51944 0.00000 + 30 2S -0.43007 0.00000 0.17636 -0.07243 0.00000 + 31 3PX -0.20740 0.00000 -0.53329 0.07401 0.00000 + 32 3PY -0.29010 0.00000 -0.39750 0.71719 0.00000 + 33 3PZ 0.00000 0.21983 0.00000 0.00000 1.03570 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.96197 2.42861 2.58607 2.98600 3.03347 + 1 1 C 1S 0.00902 0.07328 -0.02845 0.00000 -0.01263 + 2 2S -0.17205 -0.18280 0.51195 0.00000 0.12506 + 3 3S -1.89249 0.01970 1.46159 0.00000 0.63886 + 4 4PX -0.03139 0.20869 -0.82145 0.00000 -0.30039 + 5 4PY 0.60243 0.07425 0.51010 0.00000 0.17403 + 6 4PZ 0.00000 0.00000 0.00000 0.02367 0.00000 + 7 5PX 0.01836 -0.06406 -0.63946 0.00000 -0.35132 + 8 5PY 1.35370 -0.18415 0.20192 0.00000 0.09607 + 9 5PZ 0.00000 0.00000 0.00000 0.04901 0.00000 + 10 6D 0 0.43541 0.48297 -0.36934 0.00000 -0.34333 + 11 6D+1 0.00000 0.00000 0.00000 -0.27516 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.02823 0.00000 + 13 6D+2 0.68352 0.96558 0.48185 0.00000 0.34455 + 14 6D-2 -0.00694 0.27332 -0.73555 0.00000 -0.22900 + 15 2 O 1S -0.01195 -0.00697 0.00668 0.00000 0.00386 + 16 2S -1.39050 1.19352 0.50292 0.00000 0.20281 + 17 3S 3.73885 -0.80814 -0.69372 0.00000 -0.26940 + 18 4PX 0.00696 0.06449 -0.13968 0.00000 -0.05697 + 19 4PY 0.49482 0.67105 0.17619 0.00000 0.07677 + 20 4PZ 0.00000 0.00000 0.00000 0.01516 0.00000 + 21 5PX -0.01514 0.04980 0.10976 0.00000 0.10694 + 22 5PY 0.82877 -0.44568 -0.32906 0.00000 -0.12700 + 23 5PZ 0.00000 0.00000 0.00000 -0.02672 0.00000 + 24 6D 0 0.06705 -0.07116 -0.28660 0.00000 0.81023 + 25 6D+1 0.00000 0.00000 0.00000 0.99852 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.03745 0.00000 + 27 6D+2 0.09591 -0.04678 0.11599 0.00000 -0.50177 + 28 6D-2 -0.00145 -0.11752 0.09536 0.00000 0.10570 + 29 3 H 1S 0.03955 0.18670 -1.34572 0.00000 -0.60520 + 30 2S -0.06563 0.14925 -0.76700 0.00000 -0.29781 + 31 3PX -0.10540 0.66422 -1.13286 0.00000 -0.32133 + 32 3PY 0.00947 0.26131 0.91157 0.00000 0.38675 + 33 3PZ 0.00000 0.00000 0.00000 -0.16708 0.00000 + 31 32 33 + V V V + Eigenvalues -- 3.42200 3.55612 3.84488 + 1 1 C 1S 0.00000 0.01906 -0.02073 + 2 2S 0.00000 -0.08631 -1.00860 + 3 3S 0.00000 -0.29345 -0.91006 + 4 4PX 0.00000 -0.02027 0.03983 + 5 4PY 0.00000 -0.20871 0.95079 + 6 4PZ -0.23994 0.00000 0.00000 + 7 5PX 0.00000 -0.04142 0.04042 + 8 5PY 0.00000 -0.20136 0.41391 + 9 5PZ -0.17448 0.00000 0.00000 + 10 6D 0 0.00000 0.18532 0.25789 + 11 6D+1 -0.04803 0.00000 0.00000 + 12 6D-1 0.63731 0.00000 0.00000 + 13 6D+2 0.00000 -0.00173 0.34935 + 14 6D-2 0.00000 0.94632 0.12732 + 15 2 O 1S 0.00000 0.00324 -0.04454 + 16 2S 0.00000 0.07670 -0.52370 + 17 3S 0.00000 -0.12459 2.04365 + 18 4PX 0.00000 0.06050 0.01404 + 19 4PY 0.00000 0.01776 0.20677 + 20 4PZ 0.00288 0.00000 0.00000 + 21 5PX 0.00000 0.41485 0.02786 + 22 5PY 0.00000 -0.03646 1.10208 + 23 5PZ 0.41071 0.00000 0.00000 + 24 6D 0 0.00000 -0.02239 -0.61510 + 25 6D+1 0.03164 0.00000 0.00000 + 26 6D-1 1.10982 0.00000 0.00000 + 27 6D+2 0.00000 0.10911 -1.03220 + 28 6D-2 0.00000 1.10808 0.08793 + 29 3 H 1S 0.00000 0.57545 0.14119 + 30 2S 0.00000 0.10539 0.05076 + 31 3PX 0.00000 0.45569 0.10710 + 32 3PY 0.00000 -0.01899 -0.03308 + 33 3PZ -0.09921 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03625 + 2 2S -0.07547 0.20583 + 3 3S -0.09074 0.19701 0.32315 + 4 4PX -0.02614 0.06243 0.19612 0.28915 + 5 4PY -0.01633 0.03302 0.16875 0.06134 0.24661 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.02180 0.05394 0.14428 0.16800 0.06087 + 8 5PY -0.02412 0.05266 0.09783 0.05946 0.06468 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00100 -0.00399 0.00172 0.00358 0.00679 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00219 -0.00629 0.00331 -0.00266 0.01971 + 14 6D-2 -0.00228 0.00421 0.01604 0.01151 0.00009 + 15 2 O 1S 0.00608 -0.00676 0.00783 0.00328 0.03006 + 16 2S -0.01076 0.00882 -0.01677 -0.00923 -0.06212 + 17 3S 0.00389 -0.03199 -0.02753 -0.01645 -0.01599 + 18 4PX 0.01048 -0.02365 -0.09941 0.00056 -0.02630 + 19 4PY -0.04288 0.10510 -0.03095 -0.01855 -0.20371 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.01284 -0.03047 -0.11102 -0.04733 -0.03507 + 22 5PY -0.01873 0.04456 -0.03344 -0.02195 -0.11172 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00142 -0.00323 0.00127 0.00124 0.00654 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00276 -0.00669 0.00070 0.00084 0.01111 + 28 6D-2 -0.00063 0.00138 0.00310 0.00879 0.00120 + 29 3 H 1S -0.02771 0.05486 -0.02457 -0.18549 0.05441 + 30 2S 0.00985 -0.02164 -0.07436 -0.10447 -0.00171 + 31 3PX -0.00526 0.01011 0.00997 -0.00497 0.00837 + 32 3PY 0.00245 -0.00466 0.00181 0.00941 0.00227 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.09847 + 7 5PX 0.00000 0.10357 + 8 5PY 0.00000 0.04401 0.03132 + 9 5PZ 0.05475 0.00000 0.00000 0.03045 + 10 6D 0 0.00000 0.00229 0.00125 0.00000 0.00040 + 11 6D+1 -0.00156 0.00000 0.00000 -0.00087 0.00000 + 12 6D-1 -0.01834 0.00000 0.00000 -0.01020 0.00000 + 13 6D+2 0.00000 -0.00009 0.00285 0.00000 0.00081 + 14 6D-2 0.00000 0.00984 0.00407 0.00000 0.00012 + 15 2 O 1S 0.00000 0.00215 0.00751 0.00000 0.00280 + 16 2S 0.00000 -0.00635 -0.01964 0.00000 -0.00532 + 17 3S 0.00000 -0.00853 -0.01960 0.00000 -0.00343 + 18 4PX 0.00000 -0.03214 -0.02600 0.00000 -0.00091 + 19 4PY 0.00000 -0.02414 -0.02117 0.00000 -0.00724 + 20 4PZ 0.16237 0.00000 0.00000 0.09028 0.00000 + 21 5PX 0.00000 -0.05247 -0.03072 0.00000 -0.00133 + 22 5PY 0.00000 -0.02140 -0.01495 0.00000 -0.00346 + 23 5PZ 0.11049 0.00000 0.00000 0.06144 0.00000 + 24 6D 0 0.00000 0.00109 0.00088 0.00000 0.00028 + 25 6D+1 -0.00014 0.00000 0.00000 -0.00008 0.00000 + 26 6D-1 0.00955 0.00000 0.00000 0.00531 0.00000 + 27 6D+2 0.00000 0.00106 0.00110 0.00000 0.00048 + 28 6D-2 0.00000 0.00413 0.00107 0.00000 0.00008 + 29 3 H 1S 0.00000 -0.09683 -0.00494 0.00000 -0.00254 + 30 2S 0.00000 -0.06419 -0.02078 0.00000 -0.00106 + 31 3PX 0.00000 -0.00088 0.00305 0.00000 -0.00012 + 32 3PY 0.00000 0.00509 0.00086 0.00000 0.00032 + 33 3PZ 0.00272 0.00000 0.00000 0.00151 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00002 + 12 6D-1 0.00029 0.00342 + 13 6D+2 0.00000 0.00000 0.00233 + 14 6D-2 0.00000 0.00000 -0.00037 0.00605 + 15 2 O 1S 0.00000 0.00000 0.00692 -0.00059 1.04486 + 16 2S 0.00000 0.00000 -0.01315 0.00096 -0.09211 + 17 3S 0.00000 0.00000 -0.00827 -0.00047 -0.11804 + 18 4PX 0.00000 0.00000 -0.00172 -0.04769 -0.00171 + 19 4PY 0.00000 0.00000 -0.01834 0.00241 0.02018 + 20 4PZ -0.00258 -0.03025 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 -0.00118 -0.03742 -0.00169 + 22 5PY 0.00000 0.00000 -0.00861 0.00014 0.01887 + 23 5PZ -0.00175 -0.02058 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00066 -0.00004 0.00043 + 25 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000 + 26 6D-1 -0.00015 -0.00178 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00118 -0.00016 0.00080 + 28 6D-2 0.00000 0.00000 -0.00013 -0.00113 0.00007 + 29 3 H 1S 0.00000 0.00000 0.00622 -0.01835 0.00246 + 30 2S 0.00000 0.00000 0.00240 -0.01433 -0.00284 + 31 3PX 0.00000 0.00000 0.00042 0.00003 0.00012 + 32 3PY 0.00000 0.00000 0.00022 0.00057 0.00101 + 33 3PZ -0.00004 -0.00051 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.23036 + 17 3S 0.24318 0.28008 + 18 4PX 0.00455 0.00668 0.41655 + 19 4PY -0.04507 -0.12861 0.00721 0.30991 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.26773 + 21 5PX 0.00471 0.00668 0.31123 0.01235 0.00000 + 22 5PY -0.04625 -0.09149 0.00943 0.17175 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18219 + 24 6D 0 -0.00124 0.00103 -0.00037 -0.00849 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01575 + 27 6D+2 -0.00175 0.00247 -0.00032 -0.01544 0.00000 + 28 6D-2 -0.00022 -0.00040 0.01294 -0.00031 0.00000 + 29 3 H 1S -0.00601 -0.00072 0.07317 -0.01350 0.00000 + 30 2S 0.00711 0.01587 0.08346 -0.01623 0.00000 + 31 3PX -0.00032 -0.00051 -0.00405 -0.00140 0.00000 + 32 3PY -0.00147 -0.00022 -0.00155 -0.00500 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 + 21 22 23 24 25 + 21 5PX 0.24057 + 22 5PY 0.01299 0.09828 + 23 5PZ 0.00000 0.00000 0.12398 + 24 6D 0 -0.00058 -0.00449 0.00000 0.00026 + 25 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01072 0.00000 -0.00001 + 27 6D+2 -0.00055 -0.00811 0.00000 0.00047 0.00000 + 28 6D-2 0.00821 -0.00036 0.00000 0.00003 0.00000 + 29 3 H 1S 0.08205 -0.00318 0.00000 -0.00013 0.00000 + 30 2S 0.07894 -0.00430 0.00000 0.00013 0.00000 + 31 3PX -0.00254 -0.00117 0.00000 0.00002 0.00000 + 32 3PY -0.00264 -0.00272 0.00000 0.00019 0.00000 + 33 3PZ 0.00000 0.00000 0.00305 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00093 + 27 6D+2 0.00000 0.00085 + 28 6D-2 0.00000 0.00001 0.00067 + 29 3 H 1S 0.00000 0.00034 -0.00319 0.21797 + 30 2S 0.00000 0.00077 -0.00056 0.09469 0.05788 + 31 3PX 0.00000 0.00001 -0.00026 0.01133 0.00224 + 32 3PY 0.00000 0.00031 0.00023 -0.00953 -0.00385 + 33 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00105 + 32 3PY -0.00051 0.00056 + 33 3PZ 0.00000 0.00000 0.00008 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02948 + 2 2S -0.05963 0.16882 + 3 3S -0.05077 0.10361 0.08742 + 4 4PX 0.00983 -0.02162 -0.01600 0.09827 + 5 4PY 0.00220 -0.01029 0.05945 -0.03701 0.19594 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00257 -0.00300 0.00057 0.03869 -0.00576 + 8 5PY -0.01200 0.02434 0.02635 -0.00486 0.03154 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00157 -0.00533 -0.00164 0.00055 0.00524 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00252 -0.00706 0.00137 -0.00441 0.01881 + 14 6D-2 0.00203 -0.00585 -0.00934 -0.01133 -0.01168 + 15 2 O 1S 0.00715 -0.00926 0.00152 -0.00239 0.02714 + 16 2S -0.01344 0.01508 -0.00096 0.00499 -0.05479 + 17 3S 0.00084 -0.02487 -0.00955 -0.00027 -0.00765 + 18 4PX -0.01653 0.03945 0.05986 0.14388 0.04755 + 19 4PY -0.05005 0.12185 0.01130 0.01948 -0.18412 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX -0.01357 0.03122 0.04468 0.09277 0.03712 + 22 5PY -0.02475 0.05863 0.00207 0.01000 -0.09526 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00172 -0.00394 -0.00054 -0.00038 0.00570 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00309 -0.00745 -0.00122 -0.00089 0.01022 + 28 6D-2 -0.00036 0.00076 0.00153 0.00738 0.00047 + 29 3 H 1S -0.04885 0.10426 0.10010 -0.07330 0.11222 + 30 2S -0.00742 0.01872 0.02751 -0.01280 0.04552 + 31 3PX -0.00493 0.00935 0.00805 -0.00669 0.00748 + 32 3PY 0.00352 -0.00716 -0.00449 0.00373 -0.00065 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.09847 + 7 5PX 0.00000 0.01597 + 8 5PY 0.00000 0.00043 0.00964 + 9 5PZ 0.05475 0.00000 0.00000 0.03045 + 10 6D 0 0.00000 0.00025 0.00023 0.00000 0.00035 + 11 6D+1 -0.00156 0.00000 0.00000 -0.00087 0.00000 + 12 6D-1 -0.01834 0.00000 0.00000 -0.01020 0.00000 + 13 6D+2 0.00000 -0.00128 0.00226 0.00000 0.00078 + 14 6D-2 0.00000 -0.00564 -0.00363 0.00000 -0.00024 + 15 2 O 1S 0.00000 -0.00169 0.00560 0.00000 0.00271 + 16 2S 0.00000 0.00328 -0.01484 0.00000 -0.00510 + 17 3S 0.00000 0.00243 -0.01415 0.00000 -0.00317 + 18 4PX 0.00000 0.06495 0.02230 0.00000 0.00136 + 19 4PY 0.00000 0.00162 -0.00836 0.00000 -0.00664 + 20 4PZ 0.16237 0.00000 0.00000 0.09028 0.00000 + 21 5PX 0.00000 0.04244 0.01649 0.00000 0.00089 + 22 5PY 0.00000 0.00025 -0.00418 0.00000 -0.00295 + 23 5PZ 0.11049 0.00000 0.00000 0.06144 0.00000 + 24 6D 0 0.00000 0.00000 0.00034 0.00000 0.00025 + 25 6D+1 -0.00014 0.00000 0.00000 -0.00008 0.00000 + 26 6D-1 0.00955 0.00000 0.00000 0.00531 0.00000 + 27 6D+2 0.00000 -0.00010 0.00052 0.00000 0.00045 + 28 6D-2 0.00000 0.00317 0.00060 0.00000 0.00006 + 29 3 H 1S 0.00000 -0.02083 0.03287 0.00000 -0.00077 + 30 2S 0.00000 -0.00209 0.01011 0.00000 0.00040 + 31 3PX 0.00000 -0.00205 0.00247 0.00000 -0.00014 + 32 3PY 0.00000 0.00125 -0.00106 0.00000 0.00023 + 33 3PZ 0.00272 0.00000 0.00000 0.00151 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00002 + 12 6D-1 0.00029 0.00342 + 13 6D+2 0.00000 0.00000 0.00232 + 14 6D-2 0.00000 0.00000 -0.00058 0.00332 + 15 2 O 1S 0.00000 0.00000 0.00687 -0.00127 1.04469 + 16 2S 0.00000 0.00000 -0.01302 0.00267 -0.09169 + 17 3S 0.00000 0.00000 -0.00812 0.00146 -0.11756 + 18 4PX 0.00000 0.00000 -0.00041 -0.03054 0.00255 + 19 4PY 0.00000 0.00000 -0.01799 0.00696 0.02131 + 20 4PZ -0.00258 -0.03025 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00011 -0.02065 0.00248 + 22 5PY 0.00000 0.00000 -0.00832 0.00396 0.01982 + 23 5PZ -0.00175 -0.02058 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00065 -0.00023 0.00039 + 25 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000 + 26 6D-1 -0.00015 -0.00178 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00117 -0.00036 0.00075 + 28 6D-2 0.00000 0.00000 -0.00014 -0.00130 0.00003 + 29 3 H 1S 0.00000 0.00000 0.00725 -0.00492 0.00580 + 30 2S 0.00000 0.00000 0.00324 -0.00336 -0.00012 + 31 3PX 0.00000 0.00000 0.00041 -0.00018 0.00007 + 32 3PY 0.00000 0.00000 0.00017 -0.00011 0.00084 + 33 3PZ -0.00004 -0.00051 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22930 + 17 3S 0.24197 0.27871 + 18 4PX -0.00613 -0.00547 0.30894 + 19 4PY -0.04791 -0.13184 -0.02134 0.30234 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.26773 + 21 5PX -0.00573 -0.00520 0.20603 -0.01556 0.00000 + 22 5PY -0.04863 -0.09420 -0.01457 0.16538 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18219 + 24 6D 0 -0.00112 0.00117 0.00085 -0.00817 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01575 + 27 6D+2 -0.00163 0.00261 0.00098 -0.01510 0.00000 + 28 6D-2 -0.00012 -0.00028 0.01399 -0.00002 0.00000 + 29 3 H 1S -0.01437 -0.01023 -0.01107 -0.03585 0.00000 + 30 2S 0.00028 0.00811 0.01464 -0.03449 0.00000 + 31 3PX -0.00020 -0.00036 -0.00276 -0.00105 0.00000 + 32 3PY -0.00105 0.00026 0.00271 -0.00387 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 + 21 22 23 24 25 + 21 5PX 0.13773 + 22 5PY -0.01046 0.09293 + 23 5PZ 0.00000 0.00000 0.12398 + 24 6D 0 0.00061 -0.00422 0.00000 0.00025 + 25 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01072 0.00000 -0.00001 + 27 6D+2 0.00071 -0.00782 0.00000 0.00045 0.00000 + 28 6D-2 0.00925 -0.00012 0.00000 0.00001 0.00000 + 29 3 H 1S -0.00029 -0.02196 0.00000 0.00082 0.00000 + 30 2S 0.01166 -0.01965 0.00000 0.00091 0.00000 + 31 3PX -0.00127 -0.00088 0.00000 0.00000 0.00000 + 32 3PY 0.00153 -0.00177 0.00000 0.00014 0.00000 + 33 3PZ 0.00000 0.00000 0.00305 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00093 + 27 6D+2 0.00000 0.00083 + 28 6D-2 0.00000 0.00000 0.00066 + 29 3 H 1S 0.00000 0.00135 -0.00236 0.15203 + 30 2S 0.00000 0.00160 0.00012 0.04081 0.01386 + 31 3PX 0.00000 -0.00001 -0.00027 0.01234 0.00307 + 32 3PY 0.00000 0.00026 0.00019 -0.00620 -0.00112 + 33 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00103 + 32 3PY -0.00056 0.00039 + 33 3PZ 0.00000 0.00000 0.00008 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06573 + 2 2S -0.02785 0.37465 + 3 3S -0.02542 0.24062 0.41057 + 4 4PX 0.00000 0.00000 0.00000 0.38743 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44255 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10970 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05107 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00042 0.00050 0.00000 -0.00296 + 16 2S -0.00026 0.00457 -0.00530 0.00000 0.03467 + 17 3S 0.00032 -0.02174 -0.02053 0.00000 0.00850 + 18 4PX 0.00000 0.00000 0.00000 0.01444 0.00000 + 19 4PY -0.00219 0.04880 -0.00274 0.00000 0.11195 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.01364 0.00000 + 22 5PY -0.00690 0.06080 -0.01543 0.00000 0.05430 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00008 0.00068 -0.00002 0.00000 0.00134 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00025 0.00231 0.00002 0.00000 0.00405 + 28 6D-2 0.00000 0.00000 0.00000 0.00283 0.00000 + 29 3 H 1S -0.00354 0.04995 0.03342 0.08015 0.03486 + 30 2S 0.00021 -0.00134 -0.03375 0.02041 0.00515 + 31 3PX -0.00072 0.00618 0.00363 0.00255 0.00449 + 32 3PY -0.00028 0.00254 0.00036 0.00372 0.00001 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.19694 + 7 5PX 0.00000 0.11954 + 8 5PY 0.00000 0.00000 0.04096 + 9 5PZ 0.05812 0.00000 0.00000 0.06089 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00075 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00120 0.00000 -0.00033 + 16 2S 0.00000 0.00000 0.01545 0.00000 0.00223 + 17 3S 0.00000 0.00000 0.02165 0.00000 0.00093 + 18 4PX 0.00000 0.00505 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00147 0.00000 0.00185 + 20 4PZ 0.03245 0.00000 0.00000 0.02782 0.00000 + 21 5PX 0.00000 -0.00555 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00036 0.00000 -0.00013 + 23 5PZ 0.06635 0.00000 0.00000 0.06794 0.00000 + 24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00334 0.00000 0.00000 0.00096 0.00000 + 27 6D+2 0.00000 0.00000 -0.00005 0.00000 -0.00002 + 28 6D-2 0.00000 0.00066 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.05493 0.00881 0.00000 0.00066 + 30 2S 0.00000 0.02964 -0.00322 0.00000 0.00003 + 31 3PX 0.00000 -0.00018 0.00082 0.00000 0.00002 + 32 3PY 0.00000 0.00094 -0.00004 0.00000 0.00003 + 33 3PZ 0.00109 0.00000 0.00000 0.00085 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00005 + 12 6D-1 0.00000 0.00683 + 13 6D+2 0.00000 0.00000 0.00465 + 14 6D-2 0.00000 0.00000 0.00000 0.00937 + 15 2 O 1S 0.00000 0.00000 -0.00142 0.00000 2.08955 + 16 2S 0.00000 0.00000 0.00971 0.00000 -0.04139 + 17 3S 0.00000 0.00000 0.00400 0.00000 -0.04331 + 18 4PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 19 4PY 0.00000 0.00000 0.00839 0.00000 0.00000 + 20 4PZ 0.00000 0.01636 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.02228 0.00000 + 22 5PY 0.00000 0.00000 -0.00061 0.00000 0.00000 + 23 5PZ 0.00000 0.01579 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00117 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00021 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00080 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00173 0.00742 0.00000 + 30 2S 0.00000 0.00000 0.00015 0.00116 -0.00005 + 31 3PX 0.00000 0.00000 -0.00014 0.00004 0.00000 + 32 3PY 0.00000 0.00000 -0.00014 -0.00002 0.00000 + 33 3PZ 0.00003 -0.00024 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.45966 + 17 3S 0.38435 0.55878 + 18 4PX 0.00000 0.00000 0.72550 + 19 4PY 0.00000 0.00000 0.00000 0.61225 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53546 + 21 5PX 0.00000 0.00000 0.25929 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.16899 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18265 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00016 -0.00064 -0.00037 -0.00056 0.00000 + 30 2S 0.00075 0.00571 -0.00286 -0.00286 0.00000 + 31 3PX 0.00000 -0.00003 0.00001 -0.00002 0.00000 + 32 3PY 0.00002 0.00000 0.00001 0.00010 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 21 22 23 24 25 + 21 5PX 0.37830 + 22 5PY 0.00000 0.19120 + 23 5PZ 0.00000 0.00000 0.24795 + 24 6D 0 0.00000 0.00000 0.00000 0.00051 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00638 -0.00379 0.00000 -0.00001 0.00000 + 30 2S -0.01309 -0.00669 0.00000 -0.00002 0.00000 + 31 3PX 0.00004 -0.00019 0.00000 0.00000 0.00000 + 32 3PY -0.00010 0.00065 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00024 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00185 + 27 6D+2 0.00000 0.00168 + 28 6D-2 0.00000 0.00000 0.00133 + 29 3 H 1S 0.00000 -0.00001 0.00007 0.37000 + 30 2S 0.00000 -0.00004 0.00001 0.09280 0.07174 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00208 + 32 3PY 0.00000 0.00095 + 33 3PZ 0.00000 0.00000 0.00015 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99878 0.99950 0.99928 0.00022 + 2 2S 0.73975 0.39899 0.34075 0.05824 + 3 3S 0.58595 0.36121 0.22474 0.13647 + 4 4PX 0.63488 0.44509 0.18979 0.25530 + 5 4PY 0.74999 0.40807 0.34192 0.06616 + 6 4PZ 0.35830 0.17915 0.17915 0.00000 + 7 5PX 0.31475 0.23376 0.08098 0.15278 + 8 5PY 0.13533 0.07983 0.05550 0.02433 + 9 5PZ 0.21657 0.10829 0.10829 0.00000 + 10 6D 0 0.00608 0.00335 0.00273 0.00061 + 11 6D+1 0.00008 0.00004 0.00004 0.00000 + 12 6D-1 0.03991 0.01996 0.01996 0.00000 + 13 6D+2 0.02651 0.01325 0.01326 -0.00001 + 14 6D-2 0.06220 0.04044 0.02176 0.01868 + 15 2 O 1S 1.99899 0.99950 0.99949 0.00001 + 16 2S 0.86430 0.43275 0.43155 0.00121 + 17 3S 0.89800 0.44838 0.44962 -0.00124 + 18 4PX 1.02222 0.57770 0.44453 0.13317 + 19 4PY 0.94544 0.47732 0.46812 0.00920 + 20 4PZ 0.79475 0.39737 0.39737 0.00000 + 21 5PX 0.64843 0.34968 0.29875 0.05093 + 22 5PY 0.44184 0.21845 0.22338 -0.00493 + 23 5PZ 0.58092 0.29046 0.29046 0.00000 + 24 6D 0 0.00243 0.00122 0.00121 0.00001 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00733 0.00367 0.00367 0.00000 + 27 6D+2 0.00791 0.00395 0.00396 0.00000 + 28 6D-2 0.00571 0.00301 0.00270 0.00031 + 29 3 H 1S 0.71933 0.39999 0.31934 0.08065 + 30 2S 0.16385 0.09004 0.07381 0.01623 + 31 3PX 0.01859 0.00958 0.00901 0.00058 + 32 3PY 0.00876 0.00493 0.00383 0.00110 + 33 3PZ 0.00213 0.00107 0.00107 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.933399 0.623304 0.312384 + 2 O 0.623304 7.625184 -0.030235 + 3 H 0.312384 -0.030235 0.630511 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.934238 -0.143411 -0.078052 + 2 O -0.143411 0.339398 -0.007323 + 3 H -0.078052 -0.007323 0.183936 + Mulliken charges and spin densities: + 1 2 + 1 C 0.130914 0.712775 + 2 O -0.218253 0.188664 + 3 H 0.087339 0.098561 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.218253 0.811336 + 2 O -0.218253 0.188664 + Electronic spatial extent (au): = 50.1414 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.8754 Y= 1.9327 Z= 0.0000 Tot= 2.1217 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.1465 YY= -11.2112 ZZ= -10.7590 + XY= -0.9619 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1076 YY= -0.1723 ZZ= 0.2799 + XY= -0.9619 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.1125 YYY= -1.7396 ZZZ= 0.0000 XYY= -1.5288 + XXY= -0.4635 XXZ= 0.0000 XZZ= -0.1183 YZZ= -0.7225 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -13.6203 YYYY= -37.7737 ZZZZ= -8.8837 XXXY= 1.0907 + XXXZ= 0.0000 YYYX= 0.3355 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1657 XXZZ= -3.8863 YYZZ= -7.7238 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6976 + N-N= 2.648830242808D+01 E-N=-3.200885250085D+02 KE= 1.131060699424D+02 + Symmetry A' KE= 1.094061927242D+02 + Symmetry A" KE= 3.699877218225D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.616591 29.203545 + 2 O -11.361128 16.036120 + 3 O -1.458012 2.786709 + 4 O -0.851293 1.830194 + 5 O -0.703531 1.986848 + 6 O -0.639706 1.849939 + 7 O -0.574613 2.009614 + 8 O -0.374632 1.700132 + 9 V 0.128658 1.468463 + 10 V 0.203414 0.698988 + 11 V 0.363331 0.992642 + 12 V 0.630823 1.737816 + 13 V 0.665532 2.065216 + 14 V 0.694782 1.762526 + 15 V 0.877676 2.142792 + 16 V 0.953491 3.182460 + 17 V 1.080059 2.435149 + 18 V 1.201961 1.950972 + 19 V 1.245530 3.184610 + 20 V 1.268474 3.357486 + 21 V 1.324542 2.067558 + 22 V 1.474125 2.352267 + 23 V 1.738801 2.737074 + 24 V 1.834109 2.990351 + 25 V 1.941796 2.545781 + 26 V 1.961972 3.867538 + 27 V 2.428609 4.586401 + 28 V 2.586066 4.161207 + 29 V 2.986004 4.211269 + 30 V 3.033475 4.328210 + 31 V 3.422002 4.729417 + 32 V 3.556123 4.837868 + 33 V 3.844883 5.709290 + Total kinetic energy from orbitals= 1.148062021824D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.38165 429.04211 153.09289 143.11304 + 2 O(17) 0.02372 -14.37931 -5.13090 -4.79642 + 3 H(1) 0.05168 231.02005 82.43370 77.05999 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.473122 -0.113961 -0.359161 + 2 Atom 0.807861 -0.326839 -0.481022 + 3 Atom 0.027086 0.007677 -0.034763 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.430570 0.000000 0.000000 + 2 Atom 0.349791 0.000000 0.000000 + 3 Atom -0.033137 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3592 -48.196 -17.198 -16.076 0.0000 0.0000 1.0000 + 1 C(13) Bbb -0.3415 -45.830 -16.353 -15.287 -0.4673 0.8841 0.0000 + Bcc 0.7007 94.026 33.551 31.364 0.8841 0.4673 0.0000 + + Baa -0.4810 34.806 12.420 11.610 0.0000 0.0000 1.0000 + 2 O(17) Bbb -0.4260 30.825 10.999 10.282 -0.2727 0.9621 0.0000 + Bcc 0.9070 -65.632 -23.419 -21.892 0.9621 0.2727 0.0000 + + Baa -0.0348 -18.548 -6.618 -6.187 0.0000 0.0000 1.0000 + 3 H(1) Bbb -0.0171 -9.149 -3.265 -3.052 0.5996 0.8003 0.0000 + Bcc 0.0519 27.697 9.883 9.239 0.8003 -0.5996 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1O1(2)\LOOS\25-Mar-20 + 19\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\ + H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF= + -113.2535259\MP2=-113.5555146\MP3=-113.5559381\PUHF=-113.2535259\PMP2- + 0=-113.5555146\MP4SDQ=-113.5665396\CCSD=-113.5653078\CCSD(T)=-113.5759 + 512\RMSD=8.970e-09\PG=CS [SG(C1H1O1)]\\@ + + + I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN + THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. + I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. + -- ALBERT EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 9.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:28 2019. diff --git a/Ref/Molecules/g09/VDZ/HCO.xyz b/Ref/Molecules/g09/VDZ/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/Ref/Molecules/g09/VDZ/HCl.inp b/Ref/Molecules/g09/VDZ/HCl.inp new file mode 100644 index 0000000..bbda653 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/Ref/Molecules/g09/VDZ/HCl.out b/Ref/Molecules/g09/VDZ/HCl.out new file mode 100644 index 0000000..afdcb51 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HCl.out @@ -0,0 +1,1054 @@ + Entering Gaussian System, Link 0=g09 + Input=HCl.inp + Output=HCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39920.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39921. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:29 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + H 1 R + Variables: + R 1.28367 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 1 + AtmWgt= 34.9688527 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 2.7928460 + AtZNuc= 17.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.283673 + --------------------------------------------------------------------- + Stoichiometry ClH + Framework group C*V[C*(HCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.071315 + 2 1 0 0.000000 0.000000 -1.212358 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 + Leave Link 202 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 55 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.134766159317 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.134766159317 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.134766159317 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.134766159317 + 0.6000000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.291024708397 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.291024708397 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.291024708397 + 0.7270000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 5 symmetry adapted cartesian basis functions of B2 symmetry. + There are 12 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 5 symmetry adapted basis functions of B2 symmetry. + 23 basis functions, 78 primitive gaussians, 24 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 7.0080237444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 23 RedAO= T EigKep= 1.01D-01 NBF= 12 1 5 5 + NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5 + Leave Link 302 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -459.639854014877 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=902790. + IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451 + LenX= 33510451 LenY= 33509434 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -460.078333243988 + DIIS: error= 4.58D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.078333243988 IErMin= 1 ErrMin= 4.58D-02 + ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 3.93D-02 + IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.610 Goal= None Shift= 0.000 + GapD= 0.610 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.53D-03 MaxDP=3.29D-02 OVMax= 2.44D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -460.089140326478 Delta-E= -0.010807082490 Rises=F Damp=F + DIIS: error= 2.52D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.089140326478 IErMin= 2 ErrMin= 2.52D-03 + ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 3.93D-02 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 + Coeff-Com: -0.323D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.314D-01 0.103D+01 + Gap= 0.621 Goal= None Shift= 0.000 + RMSDP=8.73D-04 MaxDP=7.49D-03 DE=-1.08D-02 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -460.089394965952 Delta-E= -0.000254639474 Rises=F Damp=F + DIIS: error= 7.60D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.089394965952 IErMin= 3 ErrMin= 7.60D-04 + ErrMax= 7.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.65D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03 + Coeff-Com: -0.487D-02 0.156D+00 0.849D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.483D-02 0.155D+00 0.850D+00 + Gap= 0.617 Goal= None Shift= 0.000 + RMSDP=2.11D-04 MaxDP=1.96D-03 DE=-2.55D-04 OVMax= 2.18D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -460.089420372044 Delta-E= -0.000025406092 Rises=F Damp=F + DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.089420372044 IErMin= 4 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.06D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 + Coeff-Com: 0.224D-02-0.961D-01-0.175D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.223D-02-0.958D-01-0.175D+00 0.127D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=6.85D-05 MaxDP=4.50D-04 DE=-2.54D-05 OVMax= 7.44D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -460.089423360582 Delta-E= -0.000002988538 Rises=F Damp=F + DIIS: error= 3.28D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.089423360582 IErMin= 5 ErrMin= 3.28D-05 + ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01 + Coeff: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=8.06D-05 DE=-2.99D-06 OVMax= 1.55D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -460.089423418923 Delta-E= -0.000000058341 Rises=F Damp=F + DIIS: error= 6.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.089423418923 IErMin= 6 ErrMin= 6.17D-06 + ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 2.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01 + Coeff: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=2.61D-06 MaxDP=1.65D-05 DE=-5.83D-08 OVMax= 2.38D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -460.089423420815 Delta-E= -0.000000001892 Rises=F Damp=F + DIIS: error= 7.78D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.089423420815 IErMin= 7 ErrMin= 7.78D-07 + ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 8.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01 + Coeff-Com: 0.100D+01 + Coeff: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01 + Coeff: 0.100D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=3.74D-07 MaxDP=2.34D-06 DE=-1.89D-09 OVMax= 3.51D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -460.089423420852 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.089423420852 IErMin= 8 ErrMin= 1.35D-07 + ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01 + Coeff-Com: -0.211D+00 0.123D+01 + Coeff: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01 + Coeff: -0.211D+00 0.123D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=4.59D-08 MaxDP=5.34D-07 DE=-3.71D-11 OVMax= 4.49D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -460.089423420853 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.089423420853 IErMin= 9 ErrMin= 1.73D-08 + ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-15 BMatP= 3.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02 + Coeff-Com: 0.302D-01-0.277D+00 0.124D+01 + Coeff: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02 + Coeff: 0.302D-01-0.277D+00 0.124D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=6.40D-09 MaxDP=5.13D-08 DE=-7.96D-13 OVMax= 6.05D-08 + + SCF Done: E(ROHF) = -460.089423421 A.U. after 9 cycles + NFock= 9 Conv=0.64D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.600745047357D+02 PE=-1.109891671946D+03 EE= 1.827197200450D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.42D-04 + Largest valence mixing into a core orbital is 2.81D-04 + Largest core mixing into a valence orbital is 1.42D-04 + Range of M.O.s used for correlation: 6 23 + NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 + Singles contribution to E2= -0.6804843195D-16 + Leave Link 801 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33370499 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 21600 LenRXY= 21600 + NonZer= 23544 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744923 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33370499 + LASXX= 2427 LTotXX= 2427 LenRXX= 21600 + LTotAB= 1937 MaxLAS= 21600 LenRXY= 1937 + NonZer= 23544 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744433 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6618785958D-02 E2= -0.1824441651D-01 + alpha-beta T2 = 0.3926965415D-01 E2= -0.1099121420D+00 + beta-beta T2 = 0.6618785958D-02 E2= -0.1824441651D-01 + ANorm= 0.1025917748D+01 + E2 = -0.1464009751D+00 EUMP2 = -0.46023582439591D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.46008942342D+03 E(PMP2)= -0.46023582440D+03 + Leave Link 804 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.18171873D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0367041D-02 conv= 1.00D-05. + RLE energy= -0.1438541981 + E3= -0.15580008D-01 EROMP3= -0.46025140440D+03 + E4(SDQ)= -0.73435535D-03 ROMP4(SDQ)= -0.46025213876D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14380911 E(Corr)= -460.23323253 + NORM(A)= 0.10249813D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3678833D-01 conv= 1.00D-05. + RLE energy= -0.1464892728 + DE(Corr)= -0.15917737 E(CORR)= -460.24860079 Delta=-1.54D-02 + NORM(A)= 0.10259108D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1874540D-01 conv= 1.00D-05. + RLE energy= -0.1522241882 + DE(Corr)= -0.15963145 E(CORR)= -460.24905487 Delta=-4.54D-04 + NORM(A)= 0.10281473D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.7159094D-02 conv= 1.00D-05. + RLE energy= -0.1605821410 + DE(Corr)= -0.16076702 E(CORR)= -460.25019045 Delta=-1.14D-03 + NORM(A)= 0.10318176D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6272069D-02 conv= 1.00D-05. + RLE energy= -0.1628808135 + DE(Corr)= -0.16240095 E(CORR)= -460.25182437 Delta=-1.63D-03 + NORM(A)= 0.10329141D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4537883D-04 conv= 1.00D-05. + RLE energy= -0.1628284422 + DE(Corr)= -0.16283975 E(CORR)= -460.25226317 Delta=-4.39D-04 + NORM(A)= 0.10328900D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.7209305D-05 conv= 1.00D-05. + RLE energy= -0.1628307459 + DE(Corr)= -0.16283007 E(CORR)= -460.25225349 Delta= 9.68D-06 + NORM(A)= 0.10328914D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.5416275D-06 conv= 1.00D-05. + RLE energy= -0.1628306476 + DE(Corr)= -0.16283065 E(CORR)= -460.25225407 Delta=-5.79D-07 + NORM(A)= 0.10328913D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3976633D-06 conv= 1.00D-05. + RLE energy= -0.1628305843 + DE(Corr)= -0.16283060 E(CORR)= -460.25225402 Delta= 5.00D-08 + NORM(A)= 0.10328913D+01 + CI/CC converged in 9 iterations to DelEn= 5.00D-08 Conv= 1.00D-07 ErrA1= 2.40D-06 Conv= 1.00D-05 + Largest amplitude= 4.77D-02 + Time for triples= 1.37 seconds. + T4(CCSD)= -0.23799385D-02 + T5(CCSD)= 0.21960677D-04 + CCSD(T)= -0.46025461199D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312 + Alpha occ. eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 + Alpha virt. eigenvalues -- 0.14673 0.49538 0.75114 0.75114 0.75572 + Alpha virt. eigenvalues -- 0.88016 0.88016 0.96802 0.98128 0.98128 + Alpha virt. eigenvalues -- 1.34375 1.70237 1.70237 2.40941 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312 + 1 1 Cl 1S 1.00143 -0.27922 -0.00155 0.00000 0.00000 + 2 2S -0.00498 1.03658 0.00569 0.00000 0.00000 + 3 3S 0.00080 0.03553 -0.00082 0.00000 0.00000 + 4 4S -0.00050 -0.01129 0.00027 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99973 + 6 5PY 0.00000 0.00000 0.00000 0.99973 0.00000 + 7 5PZ -0.00005 -0.00495 0.99912 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00046 + 9 6PY 0.00000 0.00000 0.00000 0.00046 0.00000 + 10 6PZ -0.00003 -0.00169 0.00223 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00131 + 12 7PY 0.00000 0.00000 0.00000 0.00131 0.00000 + 13 7PZ 0.00006 0.00157 0.00069 0.00000 0.00000 + 14 8D 0 0.00002 0.00063 -0.00029 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00023 + 16 8D-1 0.00000 0.00000 0.00000 -0.00023 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00003 -0.00065 -0.00065 0.00000 0.00000 + 20 2S 0.00012 0.00255 0.00025 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 + 22 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 + 23 3PZ -0.00005 -0.00104 -0.00031 0.00000 0.00000 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 0.14673 + 1 1 Cl 1S 0.07947 0.02334 0.00000 0.00000 -0.02000 + 2 2S -0.28676 -0.09152 0.00000 0.00000 0.12655 + 3 3S 0.47654 0.13942 0.00000 0.00000 -0.05422 + 4 4S 0.49454 0.28226 0.00000 0.00000 -0.93294 + 5 5PX 0.00000 0.00000 -0.26535 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.26535 0.00000 + 7 5PZ 0.03211 -0.21767 0.00000 0.00000 -0.12401 + 8 6PX 0.00000 0.00000 0.64351 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.64351 0.00000 + 10 6PZ -0.06106 0.50433 0.00000 0.00000 0.28608 + 11 7PX 0.00000 0.00000 0.49768 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.49768 0.00000 + 13 7PZ -0.01101 0.27910 0.00000 0.00000 0.84049 + 14 8D 0 0.01367 -0.05620 0.00000 0.00000 0.04124 + 15 8D+1 0.00000 0.00000 -0.01594 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.01594 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18170 -0.37335 0.00000 0.00000 0.19646 + 20 2S 0.01668 -0.10604 0.00000 0.00000 1.51888 + 21 3PX 0.00000 0.00000 0.02347 0.00000 0.00000 + 22 3PY 0.00000 0.00000 0.00000 0.02347 0.00000 + 23 3PZ 0.02984 -0.03329 0.00000 0.00000 0.00574 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.49538 0.75114 0.75114 0.75572 0.88016 + 1 1 Cl 1S -0.00187 0.00000 0.00000 -0.04226 0.00000 + 2 2S 0.03030 0.00000 0.00000 -0.04428 0.00000 + 3 3S 0.02412 0.00000 0.00000 -0.59888 0.00000 + 4 4S 0.09053 0.00000 0.00000 0.28894 0.00000 + 5 5PX 0.00000 -0.30301 0.00000 0.00000 -0.01874 + 6 5PY 0.00000 0.00000 -0.30301 0.00000 0.00000 + 7 5PZ -0.02750 0.00000 0.00000 0.27918 0.00000 + 8 6PX 0.00000 1.20547 0.00000 0.00000 0.05240 + 9 6PY 0.00000 0.00000 1.20547 0.00000 0.00000 + 10 6PZ -0.00077 0.00000 0.00000 -1.08982 0.00000 + 11 7PX 0.00000 -1.19327 0.00000 0.00000 0.05840 + 12 7PY 0.00000 0.00000 -1.19327 0.00000 0.00000 + 13 7PZ 0.40136 0.00000 0.00000 1.28070 0.00000 + 14 8D 0 0.37766 0.00000 0.00000 -0.10044 0.00000 + 15 8D+1 0.00000 -0.01896 0.00000 0.00000 0.85870 + 16 8D-1 0.00000 0.00000 -0.01896 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 1.02129 0.00000 0.00000 -0.13417 0.00000 + 20 2S -0.90188 0.00000 0.00000 0.57836 0.00000 + 21 3PX 0.00000 0.01796 0.00000 0.00000 -0.32261 + 22 3PY 0.00000 0.00000 0.01796 0.00000 0.00000 + 23 3PZ -0.04068 0.00000 0.00000 0.15906 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.88016 0.96802 0.98128 0.98128 1.34375 + 1 1 Cl 1S 0.00000 -0.11227 0.00000 0.00000 -0.04114 + 2 2S 0.00000 -0.30759 0.00000 0.00000 -0.15424 + 3 3S 0.00000 -1.85323 0.00000 0.00000 -0.74963 + 4 4S 0.00000 2.62639 0.00000 0.00000 1.04648 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.01874 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.09742 0.00000 0.00000 -0.04895 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.05240 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.39454 0.00000 0.00000 0.28800 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.05840 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.91610 0.00000 0.00000 -0.74569 + 14 8D 0 0.00000 -0.13917 0.00000 0.00000 0.89190 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.85870 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 + 18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.23647 0.00000 0.00000 -0.91391 + 20 2S 0.00000 -1.29940 0.00000 0.00000 -0.05325 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.32261 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 -0.23635 0.00000 0.00000 0.22198 + 21 22 23 + V V V + Eigenvalues -- 1.70237 1.70237 2.40941 + 1 1 Cl 1S 0.00000 0.00000 -0.01320 + 2 2S 0.00000 0.00000 0.15030 + 3 3S 0.00000 0.00000 0.00741 + 4 4S 0.00000 0.00000 -1.16855 + 5 5PX 0.01575 0.00000 0.00000 + 6 5PY 0.00000 0.01575 0.00000 + 7 5PZ 0.00000 0.00000 -0.18391 + 8 6PX -0.02020 0.00000 0.00000 + 9 6PY 0.00000 -0.02020 0.00000 + 10 6PZ 0.00000 0.00000 0.87028 + 11 7PX -0.24479 0.00000 0.00000 + 12 7PY 0.00000 -0.24479 0.00000 + 13 7PZ 0.00000 0.00000 0.51807 + 14 8D 0 0.00000 0.00000 -0.95035 + 15 8D+1 0.60261 0.00000 0.00000 + 16 8D-1 0.00000 0.60261 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.91896 + 20 2S 0.00000 0.00000 0.61603 + 21 3PX 1.03135 0.00000 0.00000 + 22 3PY 0.00000 1.03135 0.00000 + 23 3PZ 0.00000 0.00000 1.51500 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08769 + 2 2S -0.31936 1.16515 + 3 3S 0.03201 -0.11260 0.24780 + 4 4S 0.04854 -0.17934 0.27462 0.32437 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000 + 14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000 + 20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000 + 6 7 8 9 10 + 6 5PY 1.06986 + 7 5PZ 0.00000 1.04668 + 8 6PX 0.00000 0.00000 0.41410 + 9 6PY -0.17030 0.00000 0.00000 0.41410 + 10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809 + 11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000 + 12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000 + 13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143 + 14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918 + 15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000 + 16 8D-1 0.00400 0.00000 0.00000 -0.01026 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939 + 20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450 + 21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000 + 22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000 + 23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861 + 11 12 13 14 15 + 11 7PX 0.24769 + 12 7PY 0.00000 0.24769 + 13 7PZ 0.00000 0.00000 0.07802 + 14 8D 0 0.00000 0.00000 -0.01584 0.00335 + 15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025 + 16 8D-1 0.00000 -0.00793 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000 + 20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000 + 21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037 + 22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00025 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.17241 + 20 2S 0.00000 0.00000 0.00000 0.04262 0.01153 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402 + 21 22 23 + 21 3PX 0.00055 + 22 3PY 0.00000 0.00055 + 23 3PZ 0.00000 0.00000 0.00200 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08769 + 2 2S -0.31936 1.16515 + 3 3S 0.03201 -0.11260 0.24780 + 4 4S 0.04854 -0.17934 0.27462 0.32437 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000 + 14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000 + 20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000 + 6 7 8 9 10 + 6 5PY 1.06986 + 7 5PZ 0.00000 1.04668 + 8 6PX 0.00000 0.00000 0.41410 + 9 6PY -0.17030 0.00000 0.00000 0.41410 + 10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809 + 11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000 + 12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000 + 13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143 + 14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918 + 15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000 + 16 8D-1 0.00400 0.00000 0.00000 -0.01026 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939 + 20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450 + 21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000 + 22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000 + 23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861 + 11 12 13 14 15 + 11 7PX 0.24769 + 12 7PY 0.00000 0.24769 + 13 7PZ 0.00000 0.00000 0.07802 + 14 8D 0 0.00000 0.00000 -0.01584 0.00335 + 15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025 + 16 8D-1 0.00000 -0.00793 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000 + 20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000 + 21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037 + 22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00025 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.17241 + 20 2S 0.00000 0.00000 0.00000 0.04262 0.01153 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402 + 21 22 23 + 21 3PX 0.00055 + 22 3PY 0.00000 0.00055 + 23 3PZ 0.00000 0.00000 0.00200 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17538 + 2 2S -0.17644 2.33030 + 3 3S -0.00336 -0.03727 0.49559 + 4 4S 0.00450 -0.11033 0.46333 0.64873 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.13972 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11587 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02342 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00159 0.01600 -0.01122 0.00000 + 20 2S -0.00006 0.00170 -0.00546 -0.02685 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00003 -0.00091 0.00582 0.00280 0.00000 + 6 7 8 9 10 + 6 5PY 2.13972 + 7 5PZ 0.00000 2.09336 + 8 6PX 0.00000 0.00000 0.82820 + 9 6PY -0.11587 0.00000 0.00000 0.82820 + 10 6PZ 0.00000 -0.07450 0.00000 0.00000 0.51618 + 11 7PX 0.00000 0.00000 0.39672 0.00000 0.00000 + 12 7PY -0.02342 0.00000 0.00000 0.39672 0.00000 + 13 7PZ 0.00000 -0.01082 0.00000 0.00000 0.17520 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 -0.00612 0.00000 0.00000 0.13163 + 20 2S 0.00000 -0.00132 0.00000 0.00000 0.02566 + 21 3PX 0.00000 0.00000 0.00443 0.00000 0.00000 + 22 3PY -0.00016 0.00000 0.00000 0.00443 0.00000 + 23 3PZ 0.00000 -0.00114 0.00000 0.00000 0.01493 + 11 12 13 14 15 + 11 7PX 0.49537 + 12 7PY 0.00000 0.49537 + 13 7PZ 0.00000 0.00000 0.15604 + 14 8D 0 0.00000 0.00000 0.00000 0.00669 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00051 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.11735 0.01520 0.00000 + 20 2S 0.00000 0.00000 0.03267 0.00103 0.00000 + 21 3PX 0.00561 0.00000 0.00000 0.00000 0.00022 + 22 3PY 0.00000 0.00561 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00258 0.00145 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00051 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.00000 0.00000 0.34482 + 20 2S 0.00000 0.00000 0.00000 0.05838 0.02306 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00022 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 + 21 3PX 0.00110 + 22 3PY 0.00000 0.00110 + 23 3PZ 0.00000 0.00000 0.00400 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000 + 2 2S 2.00547 1.00274 1.00274 0.00000 + 3 3S 0.93465 0.46733 0.46733 0.00000 + 4 4S 0.97096 0.48548 0.48548 0.00000 + 5 5PX 2.00028 1.00014 1.00014 0.00000 + 6 5PY 2.00028 1.00014 1.00014 0.00000 + 7 5PZ 1.99945 0.99973 0.99973 0.00000 + 8 6PX 1.11349 0.55674 0.55674 0.00000 + 9 6PY 1.11349 0.55674 0.55674 0.00000 + 10 6PZ 0.78910 0.39455 0.39455 0.00000 + 11 7PX 0.87429 0.43715 0.43715 0.00000 + 12 7PY 0.87429 0.43715 0.43715 0.00000 + 13 7PZ 0.47302 0.23651 0.23651 0.00000 + 14 8D 0 0.02437 0.01218 0.01218 0.00000 + 15 8D+1 0.00073 0.00036 0.00036 0.00000 + 16 8D-1 0.00073 0.00036 0.00036 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.66451 0.33226 0.33226 0.00000 + 20 2S 0.10881 0.05440 0.05440 0.00000 + 21 3PX 0.01121 0.00560 0.00560 0.00000 + 22 3PY 0.01121 0.00560 0.00560 0.00000 + 23 3PZ 0.02956 0.01478 0.01478 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.840226 0.334472 + 2 H 0.334472 0.490830 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl -0.174698 0.000000 + 2 H 0.174698 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 33.7252 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.4245 Tot= 1.4245 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.8468 YY= -13.8468 ZZ= -10.1929 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2180 YY= -1.2180 ZZ= 2.4359 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9597 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2649 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2649 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.0090 YYYY= -15.0090 ZZZZ= -12.9665 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0030 XXZZ= -5.4275 YYZZ= -5.4275 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.008023744446D+00 E-N=-1.109891672081D+03 KE= 4.600745047357D+02 + Symmetry A1 KE= 3.685721041834D+02 + Symmetry A2 KE=-4.127521898108D-51 + Symmetry B1 KE= 4.575120027617D+01 + Symmetry B2 KE= 4.575120027617D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.843658 137.133329 + 2 O -10.568884 21.787401 + 3 O -8.036820 20.627576 + 4 O -8.033117 20.649780 + 5 O -8.033117 20.649780 + 6 O -1.111923 2.801726 + 7 O -0.618853 1.936021 + 8 O -0.471245 2.225820 + 9 O -0.471245 2.225820 + 10 V 0.146727 1.036881 + 11 V 0.495375 1.277884 + 12 V 0.751136 3.198125 + 13 V 0.751136 3.198125 + 14 V 0.755721 3.301898 + 15 V 0.880158 1.913148 + 16 V 0.880158 1.913148 + 17 V 0.968019 3.531209 + 18 V 0.981284 2.100000 + 19 V 0.981284 2.100000 + 20 V 1.343754 2.605530 + 21 V 1.702368 2.294414 + 22 V 1.702368 2.294414 + 23 V 2.409410 4.072350 + Total kinetic energy from orbitals= 4.600745047357D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1\LOOS\25-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-460.0894234\MP2=-460.2358244\MP3 + =-460.2514044\PUHF=-460.0894234\PMP2-0=-460.2358244\MP4SDQ=-460.252138 + 8\CCSD=-460.252254\CCSD(T)=-460.254612\RMSD=6.398e-09\PG=C*V [C*(H1Cl1 + )]\\@ + + + SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. + Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:38 2019. diff --git a/Ref/Molecules/g09/VDZ/HCl.xyz b/Ref/Molecules/g09/VDZ/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/Ref/Molecules/g09/VDZ/HF.inp b/Ref/Molecules/g09/VDZ/HF.inp new file mode 100644 index 0000000..6de097a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/Ref/Molecules/g09/VDZ/HF.out b/Ref/Molecules/g09/VDZ/HF.out new file mode 100644 index 0000000..b0d2857 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HF.out @@ -0,0 +1,926 @@ + Entering Gaussian System, Link 0=g09 + Input=HF.inp + Output=HF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39922.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39923. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:38 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + H 1 R + Variables: + R 0.91946 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 1 + AtmWgt= 18.9984033 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.7928460 + AtZNuc= 9.0000000 1.0000000 + Leave Link 101 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.919458 + --------------------------------------------------------------------- + Stoichiometry FH + Framework group C*V[C*(HF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.091946 + 2 1 0 0.000000 0.000000 -0.827512 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 + Leave Link 202 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.173752367841 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.173752367841 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.173752367841 + 0.1640000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.563771310569 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.563771310569 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.563771310569 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 5.1797855257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 1.00D-01 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -100.010653721365 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868752. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -99.9892018526272 + DIIS: error= 4.60D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.9892018526272 IErMin= 1 ErrMin= 4.60D-02 + ErrMax= 4.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-02 BMatP= 5.88D-02 + IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.737 Goal= None Shift= 0.000 + GapD= 0.737 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.34D-03 MaxDP=7.55D-02 OVMax= 7.12D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -100.011245736168 Delta-E= -0.022043883541 Rises=F Damp=F + DIIS: error= 2.04D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -100.011245736168 IErMin= 2 ErrMin= 2.04D-02 + ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.88D-02 + IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 + Coeff-Com: 0.304D+00 0.696D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.242D+00 0.758D+00 + Gap= 0.822 Goal= None Shift= 0.000 + RMSDP=3.53D-03 MaxDP=2.74D-02 DE=-2.20D-02 OVMax= 2.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -100.018998202636 Delta-E= -0.007752466468 Rises=F Damp=F + DIIS: error= 4.27D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -100.018998202636 IErMin= 3 ErrMin= 4.27D-03 + ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 1.44D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 + Coeff-Com: -0.242D-01 0.114D+00 0.910D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.232D-01 0.109D+00 0.914D+00 + Gap= 0.810 Goal= None Shift= 0.000 + RMSDP=5.88D-04 MaxDP=6.20D-03 DE=-7.75D-03 OVMax= 6.35D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -100.019304303508 Delta-E= -0.000306100873 Rises=F Damp=F + DIIS: error= 4.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -100.019304303508 IErMin= 4 ErrMin= 4.06D-04 + ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 4.46D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 + Coeff-Com: 0.427D-02-0.516D-01-0.264D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.426D-02-0.514D-01-0.263D+00 0.131D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.22D-04 MaxDP=9.11D-04 DE=-3.06D-04 OVMax= 1.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -100.019312221159 Delta-E= -0.000007917650 Rises=F Damp=F + DIIS: error= 9.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -100.019312221159 IErMin= 5 ErrMin= 9.24D-05 + ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01 + Coeff: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=1.94D-04 DE=-7.92D-06 OVMax= 3.32D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -100.019312509591 Delta-E= -0.000000288433 Rises=F Damp=F + DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -100.019312509591 IErMin= 6 ErrMin= 1.57D-05 + ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01 + Coeff: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=3.50D-05 DE=-2.88D-07 OVMax= 6.44D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -100.019312517928 Delta-E= -0.000000008337 Rises=F Damp=F + DIIS: error= 8.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -100.019312517928 IErMin= 7 ErrMin= 8.77D-07 + ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 4.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00 + Coeff: 0.121D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=9.41D-07 DE=-8.34D-09 OVMax= 1.33D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -100.019312517938 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -100.019312517938 IErMin= 8 ErrMin= 5.55D-08 + ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 9.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01 + Coeff-Com: -0.191D+00 0.117D+01 + Coeff: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01 + Coeff: -0.191D+00 0.117D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.86D-08 MaxDP=1.10D-07 DE=-9.24D-12 OVMax= 1.39D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -100.019312517938 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.08D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -100.019312517938 IErMin= 9 ErrMin= 4.08D-09 + ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 4.57D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02 + Coeff-Com: 0.226D-01-0.181D+00 0.116D+01 + Coeff: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02 + Coeff: 0.226D-01-0.181D+00 0.116D+01 + Gap= 0.812 Goal= None Shift= 0.000 + RMSDP=1.61D-09 MaxDP=1.12D-08 DE=-8.53D-14 OVMax= 1.31D-08 + + SCF Done: E(ROHF) = -100.019312518 A.U. after 9 cycles + NFock= 9 Conv=0.16D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.000206182568D+02 PE=-2.506902900701D+02 EE= 4.547057376965D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.88D-05 + Largest core mixing into a valence orbital is 1.62D-05 + Largest valence mixing into a core orbital is 4.88D-05 + Largest core mixing into a valence orbital is 1.62D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 + Singles contribution to E2= -0.2871143662D-17 + Leave Link 801 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33384276 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33384276 + LASXX= 2427 LTotXX= 2427 LenRXX= 15120 + LTotAB= 1937 MaxLAS= 15120 LenRXY= 1937 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737953 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5237088800D-02 E2= -0.2675430997D-01 + alpha-beta T2 = 0.2933578049D-01 E2= -0.1482255077D+00 + beta-beta T2 = 0.5237088800D-02 E2= -0.2675430997D-01 + ANorm= 0.1019710723D+01 + E2 = -0.2017341277D+00 EUMP2 = -0.10022104664560D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022104665D+03 + Leave Link 804 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.38783306D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0837147D-02 conv= 1.00D-05. + RLE energy= -0.2007517593 + E3= -0.28911551D-02 EROMP3= -0.10022393780D+03 + E4(SDQ)= -0.21853067D-02 ROMP4(SDQ)= -0.10022612311D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20074695 E(Corr)= -100.22005947 + NORM(A)= 0.10195159D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2038797D-01 conv= 1.00D-05. + RLE energy= -0.2010669722 + DE(Corr)= -0.20348077 E(CORR)= -100.22279329 Delta=-2.73D-03 + NORM(A)= 0.10195336D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0939843D-01 conv= 1.00D-05. + RLE energy= -0.2045974358 + DE(Corr)= -0.20377924 E(CORR)= -100.22309175 Delta=-2.98D-04 + NORM(A)= 0.10203810D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.5413089D-02 conv= 1.00D-05. + RLE energy= -0.2091856915 + DE(Corr)= -0.20559985 E(CORR)= -100.22491237 Delta=-1.82D-03 + NORM(A)= 0.10222947D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4459279D-02 conv= 1.00D-05. + RLE energy= -0.2064011553 + DE(Corr)= -0.20820067 E(CORR)= -100.22751319 Delta=-2.60D-03 + NORM(A)= 0.10210737D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0349109D-02 conv= 1.00D-05. + RLE energy= -0.2069130797 + DE(Corr)= -0.20661898 E(CORR)= -100.22593150 Delta= 1.58D-03 + NORM(A)= 0.10212861D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1698185D-04 conv= 1.00D-05. + RLE energy= -0.2069176658 + DE(Corr)= -0.20691885 E(CORR)= -100.22623137 Delta=-3.00D-04 + NORM(A)= 0.10212879D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3277128D-05 conv= 1.00D-05. + RLE energy= -0.2069179605 + DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta= 8.83D-07 + NORM(A)= 0.10212882D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6466752D-06 conv= 1.00D-05. + RLE energy= -0.2069179565 + DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta=-1.65D-10 + NORM(A)= 0.10212882D+01 + CI/CC converged in 9 iterations to DelEn=-1.65D-10 Conv= 1.00D-07 ErrA1= 5.65D-06 Conv= 1.00D-05 + Largest amplitude= 4.71D-02 + Time for triples= 1.35 seconds. + T4(CCSD)= -0.20467045D-02 + T5(CCSD)= 0.12111088D-03 + CCSD(T)= -0.10022815608D+03 + Discarding MO integrals. + Leave Link 913 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864 + Alpha virt. eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645 + Alpha virt. eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460 + Alpha virt. eigenvalues -- 4.00460 4.27795 4.27795 5.05277 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864 + 1 1 F 1S 0.99707 -0.22407 -0.05535 0.00000 0.00000 + 2 2S 0.01455 0.48196 0.11343 0.00000 0.00000 + 3 3S -0.00277 0.48170 0.28840 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.66441 + 5 4PY 0.00000 0.00000 0.00000 0.66441 0.00000 + 6 4PZ -0.00109 -0.06219 0.55564 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.47536 + 8 5PY 0.00000 0.00000 0.00000 0.47536 0.00000 + 9 5PZ 0.00055 0.00680 0.30031 0.00000 0.00000 + 10 6D 0 -0.00005 0.00541 -0.01804 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01226 + 12 6D-1 0.00000 0.00000 0.00000 -0.01226 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00017 0.17336 -0.38685 0.00000 0.00000 + 16 2S 0.00059 0.00561 -0.04046 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.03393 + 18 3PY 0.00000 0.00000 0.00000 0.03393 0.00000 + 19 3PZ -0.00036 0.04502 -0.05722 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645 + 1 1 F 1S 0.06410 0.02784 0.00000 0.00000 0.05460 + 2 2S -0.06448 -0.12137 0.00000 0.00000 -0.22912 + 3 3S -0.66826 0.13956 0.00000 0.00000 -0.58570 + 4 4PX 0.00000 0.00000 0.00000 0.84793 0.00000 + 5 4PY 0.00000 0.00000 0.84793 0.00000 0.00000 + 6 4PZ 0.21891 0.37028 0.00000 0.00000 -0.64595 + 7 5PX 0.00000 0.00000 0.00000 -0.74900 0.00000 + 8 5PY 0.00000 0.00000 -0.74900 0.00000 0.00000 + 9 5PZ 0.33707 0.19447 0.00000 0.00000 1.61563 + 10 6D 0 -0.00825 0.07368 0.00000 0.00000 0.02034 + 11 6D+1 0.00000 0.00000 0.00000 0.02227 0.00000 + 12 6D-1 0.00000 0.00000 0.02227 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.08868 1.27665 0.00000 0.00000 1.07857 + 16 2S 1.26330 -0.90961 0.00000 0.00000 0.11601 + 17 3PX 0.00000 0.00000 0.00000 -0.44066 0.00000 + 18 3PY 0.00000 0.00000 -0.44066 0.00000 0.00000 + 19 3PZ 0.01807 -0.32487 0.00000 0.00000 0.51442 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460 + 1 1 F 1S 0.00000 0.00000 0.04715 0.04492 0.00000 + 2 2S 0.00000 0.00000 -1.67755 -0.24014 0.00000 + 3 3S 0.00000 0.00000 2.39683 -0.97195 0.00000 + 4 4PX 0.39619 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.39619 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.02237 0.75669 0.00000 + 7 5PX -0.86283 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.86283 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.71459 0.28860 0.00000 + 10 6D 0 0.00000 0.00000 -0.07626 0.07829 0.00000 + 11 6D+1 -0.07885 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.07885 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.70236 0.76956 0.00000 + 16 2S 0.00000 0.00000 -0.54110 0.27734 0.00000 + 17 3PX 0.97782 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.97782 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.34576 1.40390 0.00000 + 16 17 18 19 + V V V V + Eigenvalues -- 4.00460 4.27795 4.27795 5.05277 + 1 1 F 1S 0.00000 0.00000 0.00000 -0.03230 + 2 2S 0.00000 0.00000 0.00000 -0.29933 + 3 3S 0.00000 0.00000 0.00000 1.45839 + 4 4PX 0.00000 0.00000 0.03127 0.00000 + 5 4PY 0.00000 0.03127 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.20973 + 7 5PX 0.00000 0.00000 -0.17788 0.00000 + 8 5PY 0.00000 -0.17788 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.96799 + 10 6D 0 0.00000 0.00000 0.00000 1.16564 + 11 6D+1 0.00000 0.00000 1.03490 0.00000 + 12 6D-1 0.00000 1.03490 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 -1.41246 + 16 2S 0.00000 0.00000 0.00000 -0.14760 + 17 3PX 0.00000 0.00000 0.39251 0.00000 + 18 3PY 0.00000 0.39251 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 -0.93949 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04741 + 2 2S -0.09976 0.24536 + 3 3S -0.12666 0.26483 0.31521 + 4 4PX 0.00000 0.00000 0.00000 0.44144 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144 + 6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583 + 9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000 + 10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000 + 16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254 + 19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.31260 + 7 5PX 0.00000 0.22596 + 8 5PY 0.00000 0.00000 0.22596 + 9 5PZ 0.16644 0.00000 0.00000 0.09023 + 10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035 + 11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792 + 16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076 + 17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 + 19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128 + 11 12 13 14 15 + 11 6D+1 0.00015 + 12 6D-1 0.00000 0.00015 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.01663 + 17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 + 16 17 18 19 + 16 2S 0.00167 + 17 3PX 0.00000 0.00115 + 18 3PY 0.00000 0.00000 0.00115 + 19 3PZ 0.00257 0.00000 0.00000 0.00530 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04741 + 2 2S -0.09976 0.24536 + 3 3S -0.12666 0.26483 0.31521 + 4 4PX 0.00000 0.00000 0.00000 0.44144 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144 + 6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583 + 9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000 + 10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000 + 16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254 + 19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.31260 + 7 5PX 0.00000 0.22596 + 8 5PY 0.00000 0.00000 0.22596 + 9 5PZ 0.16644 0.00000 0.00000 0.09023 + 10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035 + 11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792 + 16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076 + 17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 + 19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128 + 11 12 13 14 15 + 11 6D+1 0.00015 + 12 6D-1 0.00000 0.00015 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.01663 + 17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 + 16 17 18 19 + 16 2S 0.00167 + 17 3PX 0.00000 0.00115 + 18 3PY 0.00000 0.00000 0.00115 + 19 3PZ 0.00257 0.00000 0.00000 0.00530 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09483 + 2 2S -0.04617 0.49072 + 3 3S -0.04687 0.41818 0.63042 + 4 4PX 0.00000 0.00000 0.00000 0.88288 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.88288 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.30973 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.30973 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00160 0.02180 -0.02760 0.00000 0.00000 + 16 2S 0.00018 -0.00116 -0.01066 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00793 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00793 + 19 3PZ -0.00146 0.01360 0.00464 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.62520 + 7 5PX 0.00000 0.45193 + 8 5PY 0.00000 0.00000 0.45193 + 9 5PZ 0.16322 0.00000 0.00000 0.18046 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.10649 0.00000 0.00000 0.14239 0.00260 + 16 2S 0.00364 0.00000 0.00000 0.00807 0.00002 + 17 3PX 0.00000 0.01343 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01343 0.00000 0.00000 + 19 3PZ 0.02381 0.00000 0.00000 0.00588 0.00037 + 11 12 13 14 15 + 11 6D+1 0.00030 + 12 6D-1 0.00000 0.00030 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.35941 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.02277 + 17 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00020 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.00334 + 17 3PX 0.00000 0.00230 + 18 3PY 0.00000 0.00000 0.00230 + 19 3PZ 0.00000 0.00000 0.00000 0.01060 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99890 0.99945 0.99945 0.00000 + 2 2S 0.89698 0.44849 0.44849 0.00000 + 3 3S 0.96811 0.48406 0.48406 0.00000 + 4 4PX 1.20054 0.60027 0.60027 0.00000 + 5 4PY 1.20054 0.60027 0.60027 0.00000 + 6 4PZ 0.92236 0.46118 0.46118 0.00000 + 7 5PX 0.77509 0.38755 0.38755 0.00000 + 8 5PY 0.77509 0.38755 0.38755 0.00000 + 9 5PZ 0.50002 0.25001 0.25001 0.00000 + 10 6D 0 0.00371 0.00185 0.00185 0.00000 + 11 6D+1 0.00050 0.00025 0.00025 0.00000 + 12 6D-1 0.00050 0.00025 0.00025 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.62626 0.31313 0.31313 0.00000 + 16 2S 0.02620 0.01310 0.01310 0.00000 + 17 3PX 0.02386 0.01193 0.01193 0.00000 + 18 3PY 0.02386 0.01193 0.01193 0.00000 + 19 3PZ 0.05745 0.02873 0.02873 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 8.908223 0.334135 + 2 H 0.334135 0.423506 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.242358 0.000000 + 2 H 0.242358 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + Electronic spatial extent (au): = 13.2230 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9545 Tot= 1.9545 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3923 YY= -5.3923 ZZ= -3.3463 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6820 YY= -0.6820 ZZ= 1.3640 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9233 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1519 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1519 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.8972 YYYY= -2.8972 ZZZZ= -2.5358 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.9657 XXZZ= -1.1828 YYZZ= -1.1828 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.179785525706D+00 E-N=-2.506902900343D+02 KE= 1.000206182568D+02 + Symmetry A1 KE= 8.740340598163D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 6.308606137561D+00 + Symmetry B2 KE= 6.308606137561D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.278172 37.249749 + 2 O -1.582585 3.752887 + 3 O -0.746217 2.699067 + 4 O -0.628644 3.154303 + 5 O -0.628644 3.154303 + 6 V 0.183316 0.859974 + 7 V 0.807627 2.428379 + 8 V 1.411045 4.145891 + 9 V 1.411045 4.145891 + 10 V 1.416455 3.353221 + 11 V 1.604438 2.453603 + 12 V 1.604438 2.453603 + 13 V 2.134336 5.090780 + 14 V 2.492095 4.882785 + 15 V 4.004602 5.740000 + 16 V 4.004602 5.740000 + 17 V 4.277949 6.012654 + 18 V 4.277949 6.012654 + 19 V 5.052770 7.001679 + Total kinetic energy from orbitals= 1.000206182568D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1H1\LOOS\25-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Vers + ion=ES64L-G09RevD.01\State=1-SG\HF=-100.0193125\MP2=-100.2210466\MP3=- + 100.2239378\PUHF=-100.0193125\PMP2-0=-100.2210466\MP4SDQ=-100.2261231\ + CCSD=-100.2262305\CCSD(T)=-100.2281561\RMSD=1.611e-09\PG=C*V [C*(H1F1) + ]\\@ + + + LEARN FROM YESTERDAY, + LIVE FOR TODAY, + LOOK TO TOMORROW, + REST THIS AFTERNOON. + + -- SNOOPY + Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 25 23:59:48 2019. diff --git a/Ref/Molecules/g09/VDZ/HF.xyz b/Ref/Molecules/g09/VDZ/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/Ref/Molecules/g09/HOCl.inp b/Ref/Molecules/g09/VDZ/HOCl.inp similarity index 68% rename from Ref/Molecules/g09/HOCl.inp rename to Ref/Molecules/g09/VDZ/HOCl.inp index 3d9b151..c950354 100644 --- a/Ref/Molecules/g09/HOCl.inp +++ b/Ref/Molecules/g09/VDZ/HOCl.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/HOCl.out b/Ref/Molecules/g09/VDZ/HOCl.out new file mode 100644 index 0000000..bef5cd6 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HOCl.out @@ -0,0 +1,1676 @@ + Entering Gaussian System, Link 0=g09 + Input=HOCl.inp + Output=HOCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39924.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39925. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 25-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Mar 25 23:59:48 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + Cl 1 OCl 2 HOCl + Variables: + OH 0.96805 + OCl 1.70746 + HOCl 102.46612 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 35 + AtmWgt= 15.9949146 1.0078250 34.9688527 + NucSpn= 0 1 3 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 -8.1650000 + NMagM= 0.0000000 2.7928460 0.8218740 + AtZNuc= 8.0000000 1.0000000 17.0000000 + Leave Link 101 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.968046 + 3 17 0 1.667202 0.000000 -0.368576 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.968046 0.000000 + 3 Cl 1.707457 2.136849 0.000000 + Stoichiometry ClHO + Framework group CS[SG(ClHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.036355 1.108377 0.000000 + 2 1 0 -0.908869 1.317342 0.000000 + 3 17 0 0.036355 -0.599080 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 + Leave Link 202 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 77 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.068700529445 2.094529639633 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.068700529445 2.094529639633 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.068700529445 2.094529639633 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 -1.717513236135 2.489415791853 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 -1.717513236135 2.489415791853 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 -1.717513236135 2.489415791853 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom Cl3 Shell 10 S 9 bf 20 - 20 0.068700529445 -1.132097229936 0.000000000000 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl3 Shell 11 S 8 bf 21 - 21 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl3 Shell 12 S 8 bf 22 - 22 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl3 Shell 13 S 1 bf 23 - 23 0.068700529445 -1.132097229936 0.000000000000 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl3 Shell 14 P 6 bf 24 - 26 0.068700529445 -1.132097229936 0.000000000000 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl3 Shell 15 P 6 bf 27 - 29 0.068700529445 -1.132097229936 0.000000000000 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl3 Shell 16 P 1 bf 30 - 32 0.068700529445 -1.132097229936 0.000000000000 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl3 Shell 17 D 1 bf 33 - 37 0.068700529445 -1.132097229936 0.000000000000 + 0.6000000000D+00 0.1000000000D+01 + There are 29 symmetry adapted cartesian basis functions of A' symmetry. + There are 10 symmetry adapted cartesian basis functions of A" symmetry. + There are 27 symmetry adapted basis functions of A' symmetry. + There are 10 symmetry adapted basis functions of A" symmetry. + 37 basis functions, 111 primitive gaussians, 39 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.7323796550 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 37 RedAO= T EigKep= 5.34D-02 NBF= 27 10 + NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10 + Leave Link 302 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -534.466034451771 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') + (A") (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1140183. + IVT= 23662 IEndB= 23662 NGot= 33554432 MDV= 33267792 + LenX= 33267792 LenY= 33265830 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.815622675028 + DIIS: error= 3.84D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.815622675028 IErMin= 1 ErrMin= 3.84D-02 + ErrMax= 3.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01 + IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.570 Goal= None Shift= 0.000 + GapD= 0.570 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.65D-03 MaxDP=1.02D-01 OVMax= 9.60D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -534.851661300836 Delta-E= -0.036038625808 Rises=F Damp=F + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.851661300836 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 1.15D-01 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: 0.292D+00 0.708D+00 + Coeff-En: 0.107D+00 0.893D+00 + Coeff: 0.255D+00 0.745D+00 + Gap= 0.590 Goal= None Shift= 0.000 + RMSDP=3.58D-03 MaxDP=4.65D-02 DE=-3.60D-02 OVMax= 5.11D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.870726664574 Delta-E= -0.019065363739 Rises=F Damp=F + DIIS: error= 5.37D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.870726664574 IErMin= 3 ErrMin= 5.37D-03 + ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 2.86D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 + Coeff-Com: -0.231D-01 0.195D+00 0.828D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-01 0.185D+00 0.837D+00 + Gap= 0.548 Goal= None Shift= 0.000 + RMSDP=8.81D-04 MaxDP=1.40D-02 DE=-1.91D-02 OVMax= 1.77D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.872647726664 Delta-E= -0.001921062090 Rises=F Damp=F + DIIS: error= 7.64D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.872647726664 IErMin= 4 ErrMin= 7.64D-04 + ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 2.28D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 + Coeff-Com: -0.219D-02-0.527D-01-0.679D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.217D-02-0.523D-01-0.674D-01 0.112D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=1.61D-04 MaxDP=2.45D-03 DE=-1.92D-03 OVMax= 2.12D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -534.872699548939 Delta-E= -0.000051822275 Rises=F Damp=F + DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.872699548939 IErMin= 5 ErrMin= 2.20D-04 + ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 4.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 + Coeff-Com: 0.240D-02-0.163D-01-0.584D-01-0.608D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.240D-02-0.162D-01-0.583D-01-0.607D-01 0.113D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=7.43D-05 MaxDP=7.84D-04 DE=-5.18D-05 OVMax= 1.29D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.872706120199 Delta-E= -0.000006571260 Rises=F Damp=F + DIIS: error= 6.00D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.872706120199 IErMin= 6 ErrMin= 6.00D-05 + ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.84D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01 + Coeff: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.26D-05 MaxDP=3.41D-04 DE=-6.57D-06 OVMax= 5.92D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -534.872706999890 Delta-E= -0.000000879691 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.872706999890 IErMin= 7 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01 + Coeff-Com: 0.112D+01 + Coeff: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01 + Coeff: 0.112D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=7.23D-06 MaxDP=4.63D-05 DE=-8.80D-07 OVMax= 1.39D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -534.872707046327 Delta-E= -0.000000046438 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.872707046327 IErMin= 8 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01 + Coeff-Com: -0.389D+00 0.144D+01 + Coeff: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01 + Coeff: -0.389D+00 0.144D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=2.92D-05 DE=-4.64D-08 OVMax= 8.02D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -534.872707055183 Delta-E= -0.000000008856 Rises=F Damp=F + DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.872707055183 IErMin= 9 ErrMin= 2.32D-06 + ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01 + Coeff-Com: -0.256D-01-0.485D+00 0.147D+01 + Coeff: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01 + Coeff: -0.256D-01-0.485D+00 0.147D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.38D-05 DE=-8.86D-09 OVMax= 3.62D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -534.872707056375 Delta-E= -0.000000001192 Rises=F Damp=F + DIIS: error= 6.35D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.872707056375 IErMin=10 ErrMin= 6.35D-07 + ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02 + Coeff-Com: 0.387D-01 0.317D-01-0.429D+00 0.137D+01 + Coeff: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02 + Coeff: 0.387D-01 0.317D-01-0.429D+00 0.137D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=3.55D-07 MaxDP=3.05D-06 DE=-1.19D-09 OVMax= 7.91D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -534.872707056435 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.872707056435 IErMin=11 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 1.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02 + Coeff-Com: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01 + Coeff: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02 + Coeff: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=8.60D-08 MaxDP=7.72D-07 DE=-6.01D-11 OVMax= 1.91D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -534.872707056438 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.70D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.872707056438 IErMin=12 ErrMin= 1.70D-08 + ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 6.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03 + Coeff-Com: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01 + Coeff: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03 + Coeff: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=9.09D-09 MaxDP=7.99D-08 DE=-3.18D-12 OVMax= 1.60D-07 + + SCF Done: E(ROHF) = -534.872707056 A.U. after 12 cycles + NFock= 12 Conv=0.91D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.348404096605D+02 PE=-1.374806527428D+03 EE= 2.543610310556D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.86D-04 + Largest core mixing into a valence orbital is 1.63D-04 + Largest valence mixing into a core orbital is 2.86D-04 + Largest core mixing into a valence orbital is 1.63D-04 + Range of M.O.s used for correlation: 7 37 + NBasis= 37 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 31 NOA= 7 NOB= 7 NVA= 24 NVB= 24 + Singles contribution to E2= -0.2684549782D-14 + Leave Link 801 at Mon Mar 25 23:59:50 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33349893 + LASXX= 43133 LTotXX= 43133 LenRXX= 43133 + LTotAB= 50508 MaxLAS= 169260 LenRXY= 169260 + NonZer= 179459 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 933289 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 33349893 + LASXX= 43133 LTotXX= 43133 LenRXX= 169260 + LTotAB= 30578 MaxLAS= 169260 LenRXY= 30578 + NonZer= 179459 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 920734 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1316832906D-01 E2= -0.4262007042D-01 + alpha-beta T2 = 0.7743149098D-01 E2= -0.2441789169D+00 + beta-beta T2 = 0.1316832906D-01 E2= -0.4262007042D-01 + ANorm= 0.1050603707D+01 + E2 = -0.3294190577D+00 EUMP2 = -0.53520212611418D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.53487270706D+03 E(PMP2)= -0.53520212611D+03 + Leave Link 804 at Mon Mar 25 23:59:50 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1084265. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.20390024D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0260092D-02 conv= 1.00D-05. + RLE energy= -0.3238426007 + E3= -0.14717542D-01 EROMP3= -0.53521684366D+03 + E4(SDQ)= -0.42589298D-02 ROMP4(SDQ)= -0.53522110259D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32374658 E(Corr)= -535.19645363 + NORM(A)= 0.10485046D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2522097D-01 conv= 1.00D-05. + RLE energy= -0.3267462891 + DE(Corr)= -0.33812447 E(CORR)= -535.21083152 Delta=-1.44D-02 + NORM(A)= 0.10494328D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5455098D-01 conv= 1.00D-05. + RLE energy= -0.3366972858 + DE(Corr)= -0.33972308 E(CORR)= -535.21243014 Delta=-1.60D-03 + NORM(A)= 0.10535434D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0703381D-01 conv= 1.00D-05. + RLE energy= -0.3498016142 + DE(Corr)= -0.34329227 E(CORR)= -535.21599932 Delta=-3.57D-03 + NORM(A)= 0.10610529D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9511512D-02 conv= 1.00D-05. + RLE energy= -0.3469318828 + DE(Corr)= -0.34899097 E(CORR)= -535.22169802 Delta=-5.70D-03 + NORM(A)= 0.10594007D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5612803D-02 conv= 1.00D-05. + RLE energy= -0.3483746620 + DE(Corr)= -0.34775285 E(CORR)= -535.22045990 Delta= 1.24D-03 + NORM(A)= 0.10603464D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4405674D-03 conv= 1.00D-05. + RLE energy= -0.3483748912 + DE(Corr)= -0.34837951 E(CORR)= -535.22108656 Delta=-6.27D-04 + NORM(A)= 0.10603559D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.5935751D-04 conv= 1.00D-05. + RLE energy= -0.3483761744 + DE(Corr)= -0.34837558 E(CORR)= -535.22108264 Delta= 3.92D-06 + NORM(A)= 0.10603585D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1309013D-04 conv= 1.00D-05. + RLE energy= -0.3483758467 + DE(Corr)= -0.34837539 E(CORR)= -535.22108245 Delta= 1.90D-07 + NORM(A)= 0.10603593D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.3519353D-05 conv= 1.00D-05. + RLE energy= -0.3483762609 + DE(Corr)= -0.34837579 E(CORR)= -535.22108285 Delta=-3.96D-07 + NORM(A)= 0.10603595D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4888955D-05 conv= 1.00D-05. + RLE energy= -0.3483758825 + DE(Corr)= -0.34837602 E(CORR)= -535.22108308 Delta=-2.34D-07 + NORM(A)= 0.10603597D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3282416D-05 conv= 1.00D-05. + RLE energy= -0.3483761151 + DE(Corr)= -0.34837610 E(CORR)= -535.22108315 Delta=-7.25D-08 + NORM(A)= 0.10603598D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.0594033D-06 conv= 1.00D-05. + RLE energy= -0.3483760926 + DE(Corr)= -0.34837609 E(CORR)= -535.22108315 Delta= 1.98D-09 + NORM(A)= 0.10603598D+01 + CI/CC converged in 13 iterations to DelEn= 1.98D-09 Conv= 1.00D-07 ErrA1= 5.06D-06 Conv= 1.00D-05 + Largest amplitude= 8.32D-02 + Time for triples= 3.51 seconds. + T4(CCSD)= -0.81754124D-02 + T5(CCSD)= 0.26955752D-03 + CCSD(T)= -0.53522898901D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:05 2019, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752 + Alpha occ. eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568 + Alpha occ. eigenvalues -- -0.59203 -0.46608 -0.44235 + Alpha virt. eigenvalues -- 0.10482 0.20551 0.69967 0.74699 0.74758 + Alpha virt. eigenvalues -- 0.77091 0.82131 0.91777 0.91932 0.95633 + Alpha virt. eigenvalues -- 0.95864 1.20923 1.24542 1.31557 1.33211 + Alpha virt. eigenvalues -- 1.54188 1.63721 2.02187 2.38979 2.95231 + Alpha virt. eigenvalues -- 3.21758 3.24223 3.27467 3.97949 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752 + 1 1 O 1S 0.00000 0.99718 0.00000 -0.00009 0.00000 + 2 2S 0.00000 0.01526 0.00033 0.00016 0.00006 + 3 3S 0.00002 -0.00396 -0.00025 -0.00005 -0.00014 + 4 4PX 0.00000 -0.00142 0.00001 0.00001 0.00007 + 5 4PY 0.00000 -0.00098 -0.00017 -0.00033 0.00001 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00003 0.00053 0.00076 0.00001 -0.00011 + 8 5PY -0.00004 0.00127 -0.00017 -0.00004 -0.00002 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 0.00018 0.00033 -0.00009 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 0.00039 0.00024 -0.00018 -0.00003 + 14 6D-2 0.00000 -0.00006 -0.00002 0.00001 -0.00005 + 15 2 H 1S 0.00001 0.00001 0.00037 0.00002 -0.00002 + 16 2S 0.00007 0.00033 0.00128 -0.00001 0.00023 + 17 3PX 0.00002 -0.00068 0.00033 0.00004 0.00001 + 18 3PY -0.00002 0.00003 -0.00047 -0.00001 -0.00009 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 1.00143 -0.00001 -0.27927 0.00189 -0.00003 + 21 2S -0.00499 -0.00014 1.03652 -0.00694 0.00014 + 22 3S 0.00079 -0.00026 0.03476 0.00085 0.00001 + 23 4S -0.00048 0.00124 -0.01022 -0.00032 -0.00009 + 24 5PX 0.00000 0.00000 -0.00024 -0.02443 0.99955 + 25 5PY 0.00006 -0.00006 0.00628 0.99861 0.02444 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 -0.00002 -0.00015 -0.00006 0.00004 + 28 6PY -0.00001 0.00033 0.00114 0.00300 0.00004 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00001 -0.00002 0.00016 -0.00002 0.00157 + 31 7PY -0.00006 0.00087 -0.00116 0.00048 -0.00004 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 -0.00016 -0.00009 -0.00023 0.00002 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 -0.00029 -0.00017 -0.00038 -0.00003 + 37 8D-2 0.00000 -0.00005 -0.00005 -0.00004 0.00034 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568 + 1 1 O 1S 0.00000 -0.19863 0.07672 -0.04971 0.00000 + 2 2S 0.00000 0.42106 -0.17085 0.10505 0.00000 + 3 3S 0.00000 0.42299 -0.18942 0.25171 0.00000 + 4 4PX 0.00000 -0.06118 0.06484 0.46968 0.00000 + 5 4PY 0.00000 -0.04647 -0.12979 -0.12477 0.00000 + 6 4PZ 0.00009 0.00000 0.00000 0.00000 0.54455 + 7 5PX 0.00000 -0.00392 0.00787 0.25140 0.00000 + 8 5PY 0.00000 -0.03658 -0.05922 -0.07025 0.00000 + 9 5PZ -0.00018 0.00000 0.00000 0.00000 0.39021 + 10 6D 0 0.00000 -0.00813 -0.00363 0.00499 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01286 + 12 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.01545 + 13 6D+2 0.00000 -0.00458 -0.01303 -0.02357 0.00000 + 14 6D-2 0.00000 0.00065 0.00320 -0.00593 0.00000 + 15 2 H 1S 0.00000 0.16752 -0.13239 -0.34598 0.00000 + 16 2S 0.00000 -0.00061 -0.01362 -0.06508 0.00000 + 17 3PX 0.00000 0.03475 -0.02349 -0.04072 0.00000 + 18 3PY 0.00000 -0.00885 0.00248 0.01541 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02488 + 20 3 Cl 1S 0.00000 0.02729 0.07731 -0.01253 0.00000 + 21 2S 0.00000 -0.09691 -0.27752 0.04763 0.00000 + 22 3S 0.00000 0.16198 0.47201 -0.07566 0.00000 + 23 4S 0.00000 0.13364 0.51065 -0.12469 0.00000 + 24 5PX 0.00000 0.00260 -0.00101 -0.06260 0.00000 + 25 5PY 0.00000 -0.04441 0.00676 -0.07255 0.00000 + 26 5PZ 0.99986 0.00000 0.00000 0.00000 -0.13209 + 27 6PX 0.00000 -0.00565 0.00282 0.14775 0.00000 + 28 6PY 0.00000 0.09219 -0.01597 0.16816 0.00000 + 29 6PZ -0.00001 0.00000 0.00000 0.00000 0.31643 + 30 7PX 0.00000 -0.00517 -0.00194 0.09209 0.00000 + 31 7PY 0.00000 0.01679 -0.01261 0.07870 0.00000 + 32 7PZ 0.00155 0.00000 0.00000 0.00000 0.21137 + 33 8D 0 0.00000 -0.01679 -0.00217 -0.01414 0.00000 + 34 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00249 + 35 8D-1 0.00034 0.00000 0.00000 0.00000 0.03518 + 36 8D+2 0.00000 -0.02778 -0.00201 -0.03026 0.00000 + 37 8D-2 0.00000 -0.00474 0.00127 0.02828 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.59203 -0.46608 -0.44235 0.10482 0.20551 + 1 1 O 1S -0.04081 0.02357 0.00000 -0.07599 0.03128 + 2 2S 0.10709 -0.05290 0.00000 0.11078 -0.01317 + 3 3S 0.13052 -0.11820 0.00000 0.69742 -0.46865 + 4 4PX 0.17569 -0.19911 0.00000 -0.09840 0.20506 + 5 4PY 0.40724 -0.07426 0.00000 -0.34119 -0.24924 + 6 4PZ 0.00000 0.00000 -0.36313 0.00000 0.00000 + 7 5PX 0.14699 -0.14420 0.00000 -0.16609 0.41641 + 8 5PY 0.30213 -0.06980 0.00000 -0.43062 -0.46140 + 9 5PZ 0.00000 0.00000 -0.30018 0.00000 0.00000 + 10 6D 0 0.01447 -0.00647 0.00000 -0.00277 0.00714 + 11 6D+1 0.00000 0.00000 0.00842 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00161 0.00000 0.00000 + 13 6D+2 0.01387 0.00450 0.00000 0.00631 -0.00791 + 14 6D-2 -0.01544 -0.00532 0.00000 0.00843 0.00384 + 15 2 H 1S 0.00160 0.13469 0.00000 -0.05622 0.08534 + 16 2S 0.03399 0.03076 0.00000 -0.51139 1.41169 + 17 3PX 0.00903 0.00977 0.00000 -0.01591 0.02138 + 18 3PY 0.01791 -0.00281 0.00000 -0.01701 -0.01143 + 19 3PZ 0.00000 0.00000 -0.01768 0.00000 0.00000 + 20 3 Cl 1S 0.01383 0.00051 0.00000 -0.01634 -0.01663 + 21 2S -0.05426 0.00339 0.00000 0.06458 0.06708 + 22 3S 0.08217 0.01121 0.00000 -0.10149 -0.10337 + 23 4S 0.18225 -0.03210 0.00000 -0.24846 -0.38349 + 24 5PX -0.06195 -0.25707 0.00000 0.00121 -0.01214 + 25 5PY 0.16906 -0.02577 0.00000 0.16694 0.07283 + 26 5PZ 0.00000 0.00000 -0.23837 0.00000 0.00000 + 27 6PX 0.14775 0.63348 0.00000 -0.00156 0.03258 + 28 6PY -0.39842 0.06308 0.00000 -0.40004 -0.16619 + 29 6PZ 0.00000 0.00000 0.59096 0.00000 0.00000 + 30 7PX 0.10863 0.47287 0.00000 -0.02074 0.05271 + 31 7PY -0.20535 0.02379 0.00000 -0.64432 -0.53367 + 32 7PZ 0.00000 0.00000 0.44549 0.00000 0.00000 + 33 8D 0 0.03235 -0.00168 0.00000 -0.04587 -0.02930 + 34 8D+1 0.00000 0.00000 -0.00238 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 -0.02033 0.00000 0.00000 + 36 8D+2 0.05233 -0.00679 0.00000 -0.08756 -0.02854 + 37 8D-2 0.01803 -0.00647 0.00000 -0.00396 0.00958 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.69967 0.74699 0.74758 0.77091 0.82131 + 1 1 O 1S 0.01267 0.00000 0.00336 0.02974 0.00905 + 2 2S 0.07254 0.00000 -0.02436 -0.18775 -0.00461 + 3 3S -0.50827 0.00000 -0.05941 0.33076 -0.20364 + 4 4PX 0.05122 0.00000 -0.03594 0.23746 -0.09271 + 5 4PY -0.18602 0.00000 -0.06151 0.06129 0.03746 + 6 4PZ 0.00000 -0.06250 0.00000 0.00000 0.00000 + 7 5PX 0.17851 0.00000 -0.17574 0.17823 0.25129 + 8 5PY 0.18962 0.00000 0.06557 -0.25199 0.01403 + 9 5PZ 0.00000 -0.10633 0.00000 0.00000 0.00000 + 10 6D 0 0.01505 0.00000 0.00754 -0.06598 0.01808 + 11 6D+1 0.00000 0.00109 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.01161 0.00000 0.00000 0.00000 + 13 6D+2 0.06686 0.00000 -0.00056 0.04703 0.04006 + 14 6D-2 -0.01160 0.00000 0.01831 -0.06264 -0.01067 + 15 2 H 1S 0.49731 0.00000 -0.18927 1.03021 0.33702 + 16 2S -0.46135 0.00000 0.22891 -0.59864 -0.29627 + 17 3PX -0.05782 0.00000 0.01823 -0.21546 0.03962 + 18 3PY -0.06225 0.00000 0.00617 0.14912 -0.06732 + 19 3PZ 0.00000 0.02425 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00437 0.00000 -0.00855 0.02604 -0.10230 + 21 2S -0.03654 0.00000 -0.01388 0.05833 -0.22429 + 22 3S 0.00340 0.00000 -0.12665 0.40914 -1.61173 + 23 4S 0.25090 0.00000 0.12240 -0.47480 1.76999 + 24 5PX 0.00654 0.00000 0.28589 0.07089 0.00636 + 25 5PY 0.27105 0.00000 0.01985 -0.09813 -0.05045 + 26 5PZ 0.00000 0.29455 0.00000 0.00000 0.00000 + 27 6PX -0.01681 0.00000 -1.15578 -0.26733 -0.01850 + 28 6PY -1.07869 0.00000 -0.07259 0.38174 0.17481 + 29 6PZ 0.00000 -1.18558 0.00000 0.00000 0.00000 + 30 7PX -0.06178 0.00000 1.22897 0.16153 -0.05239 + 31 7PY 1.34331 0.00000 0.07227 -0.48818 -0.00863 + 32 7PZ 0.00000 1.22134 0.00000 0.00000 0.00000 + 33 8D 0 0.04877 0.00000 -0.00110 -0.05725 0.15048 + 34 8D+1 0.00000 -0.00242 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 -0.12582 0.00000 0.00000 0.00000 + 36 8D+2 0.11771 0.00000 -0.00523 -0.04060 0.31802 + 37 8D-2 0.09869 0.00000 -0.18610 0.33727 0.17788 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.91777 0.91932 0.95633 0.95864 1.20923 + 1 1 O 1S 0.00000 0.00619 -0.00005 0.00000 0.07918 + 2 2S 0.00000 0.04402 -0.03321 0.00000 -0.54017 + 3 3S 0.00000 -0.35424 0.09967 0.00000 -0.05676 + 4 4PX 0.00000 -0.49167 0.07108 0.00000 -0.23979 + 5 4PY 0.00000 -0.10221 -0.02124 0.00000 -0.09967 + 6 4PZ -0.41667 0.00000 0.00000 -0.00041 0.00000 + 7 5PX 0.00000 0.41538 -0.14216 0.00000 0.49547 + 8 5PY 0.00000 0.04241 0.01499 0.00000 0.83159 + 9 5PZ 0.30198 0.00000 0.00000 0.01644 0.00000 + 10 6D 0 0.00000 0.02795 0.00755 0.00000 -0.04157 + 11 6D+1 0.00468 0.00000 0.00000 0.01629 0.00000 + 12 6D-1 -0.06188 0.00000 0.00000 -0.00108 0.00000 + 13 6D+2 0.00000 -0.05756 0.00795 0.00000 -0.01180 + 14 6D-2 0.00000 -0.02666 -0.00702 0.00000 0.02371 + 15 2 H 1S 0.00000 -0.26508 -0.01849 0.00000 0.43253 + 16 2S 0.00000 0.58912 -0.08102 0.00000 -0.52999 + 17 3PX 0.00000 0.27946 -0.06478 0.00000 -0.02959 + 18 3PY 0.00000 0.08493 0.06840 0.00000 -0.15948 + 19 3PZ -0.06120 0.00000 0.00000 -0.04069 0.00000 + 20 3 Cl 1S 0.00000 0.01442 -0.00618 0.00000 -0.03827 + 21 2S 0.00000 0.03623 -0.01450 0.00000 -0.15833 + 22 3S 0.00000 0.23535 -0.09927 0.00000 -0.71052 + 23 4S 0.00000 -0.28612 0.11345 0.00000 1.23299 + 24 5PX 0.00000 0.03630 -0.00207 0.00000 -0.01836 + 25 5PY 0.00000 0.01172 0.00531 0.00000 0.01140 + 26 5PZ 0.03499 0.00000 0.00000 0.00093 0.00000 + 27 6PX 0.00000 -0.14391 0.00959 0.00000 0.09044 + 28 6PY 0.00000 -0.03685 -0.02375 0.00000 -0.06769 + 29 6PZ -0.13515 0.00000 0.00000 -0.00478 0.00000 + 30 7PX 0.00000 0.12286 -0.00091 0.00000 -0.23434 + 31 7PY 0.00000 0.02037 0.03173 0.00000 0.66368 + 32 7PZ 0.07967 0.00000 0.00000 0.00576 0.00000 + 33 8D 0 0.00000 -0.01826 0.86968 0.00000 -0.38840 + 34 8D+1 -0.01727 0.00000 0.00000 0.99834 0.00000 + 35 8D-1 0.87815 0.00000 0.00000 0.01205 0.00000 + 36 8D+2 0.00000 -0.16913 -0.47104 0.00000 -0.71529 + 37 8D-2 0.00000 0.71361 -0.00098 0.00000 -0.25687 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.24542 1.31557 1.33211 1.54188 1.63721 + 1 1 O 1S 0.00000 0.00292 0.00310 0.00000 0.00442 + 2 2S 0.00000 0.15179 -0.12933 0.00000 0.35851 + 3 3S 0.00000 -0.50464 0.17991 0.00000 -0.81440 + 4 4PX 0.00000 -0.41167 -0.33244 0.00000 -0.06915 + 5 4PY 0.00000 0.56998 -0.73952 0.00000 0.11375 + 6 4PZ -0.85473 0.00000 0.00000 0.13219 0.00000 + 7 5PX 0.00000 1.30962 0.74494 0.00000 0.44770 + 8 5PY 0.00000 -1.10858 0.51941 0.00000 -0.54753 + 9 5PZ 1.00472 0.00000 0.00000 -0.63395 0.00000 + 10 6D 0 0.00000 0.00526 -0.03026 0.00000 -0.00453 + 11 6D+1 -0.01354 0.00000 0.00000 -0.15136 0.00000 + 12 6D-1 0.06146 0.00000 0.00000 0.00114 0.00000 + 13 6D+2 0.00000 0.04184 0.00949 0.00000 -0.01924 + 14 6D-2 0.00000 0.05117 0.02606 0.00000 -0.11974 + 15 2 H 1S 0.00000 0.65368 0.41380 0.00000 0.39984 + 16 2S 0.00000 0.70452 -0.03924 0.00000 0.13235 + 17 3PX 0.00000 0.28508 0.07602 0.00000 0.37852 + 18 3PY 0.00000 -0.30200 0.03817 0.00000 0.88617 + 19 3PZ 0.19108 0.00000 0.00000 1.00055 0.00000 + 20 3 Cl 1S 0.00000 0.03217 0.02919 0.00000 -0.01879 + 21 2S 0.00000 0.13314 0.07701 0.00000 -0.05210 + 22 3S 0.00000 0.59370 0.48852 0.00000 -0.31777 + 23 4S 0.00000 -1.13733 -0.41301 0.00000 0.25473 + 24 5PX 0.00000 0.01962 -0.01140 0.00000 -0.01782 + 25 5PY 0.00000 -0.01933 -0.06783 0.00000 0.04520 + 26 5PZ -0.02614 0.00000 0.00000 -0.00296 0.00000 + 27 6PX 0.00000 -0.07315 0.06529 0.00000 0.10551 + 28 6PY 0.00000 0.05860 0.35936 0.00000 -0.23771 + 29 6PZ 0.13216 0.00000 0.00000 -0.00215 0.00000 + 30 7PX 0.00000 -0.05835 -0.21614 0.00000 -0.25057 + 31 7PY 0.00000 -0.60443 -0.37736 0.00000 0.24386 + 32 7PZ -0.33712 0.00000 0.00000 0.12293 0.00000 + 33 8D 0 0.00000 0.17064 0.23982 0.00000 -0.07919 + 34 8D+1 0.01468 0.00000 0.00000 0.05104 0.00000 + 35 8D-1 -0.43711 0.00000 0.00000 0.20850 0.00000 + 36 8D+2 0.00000 0.07696 0.37730 0.00000 -0.06338 + 37 8D-2 0.00000 -0.30271 -0.30934 0.00000 -0.32339 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 2.02187 2.38979 2.95231 3.21758 3.24223 + 1 1 O 1S -0.00789 0.03570 0.00000 -0.01492 0.00000 + 2 2S -1.64286 -0.50879 0.00000 -0.41656 0.00000 + 3 3S 2.83234 -0.46478 0.00000 0.80431 0.00000 + 4 4PX -0.10599 0.73901 0.00000 0.00796 0.00000 + 5 4PY 0.26677 -0.15958 0.00000 0.13431 0.00000 + 6 4PZ 0.00000 0.00000 0.05428 0.00000 0.01747 + 7 5PX -0.44167 0.09884 0.00000 -0.16538 0.00000 + 8 5PY -1.03301 -0.05388 0.00000 -0.65878 0.00000 + 9 5PZ 0.00000 0.00000 -0.10087 0.00000 -0.22500 + 10 6D 0 0.23817 -0.09373 0.00000 -0.65637 0.00000 + 11 6D+1 0.00000 0.00000 0.17279 0.00000 1.03461 + 12 6D-1 0.00000 0.00000 0.98847 0.00000 -0.18649 + 13 6D+2 0.07160 0.11219 0.00000 -0.13401 0.00000 + 14 6D-2 -0.03779 -0.06730 0.00000 0.77090 0.00000 + 15 2 H 1S -0.62534 0.46024 0.00000 -0.18900 0.00000 + 16 2S -0.19167 0.36241 0.00000 0.07265 0.00000 + 17 3PX -0.16991 1.24280 0.00000 0.06143 0.00000 + 18 3PY 0.35372 -0.31512 0.00000 0.43147 0.00000 + 19 3PZ 0.00000 0.00000 0.00804 0.00000 0.54221 + 20 3 Cl 1S 0.01334 0.00811 0.00000 -0.00118 0.00000 + 21 2S 0.15686 0.02540 0.00000 0.07068 0.00000 + 22 3S 0.38355 0.14124 0.00000 0.08319 0.00000 + 23 4S -1.20644 -0.18798 0.00000 -0.52568 0.00000 + 24 5PX -0.01243 0.00347 0.00000 -0.00938 0.00000 + 25 5PY 0.05883 -0.01692 0.00000 0.06246 0.00000 + 26 5PZ 0.00000 0.00000 -0.00422 0.00000 -0.00104 + 27 6PX 0.05782 -0.02288 0.00000 0.02535 0.00000 + 28 6PY -0.25623 0.08073 0.00000 -0.25326 0.00000 + 29 6PZ 0.00000 0.00000 -0.01056 0.00000 0.00510 + 30 7PX -0.04044 0.06272 0.00000 0.03787 0.00000 + 31 7PY -0.75204 -0.11032 0.00000 -0.27845 0.00000 + 32 7PZ 0.00000 0.00000 0.10671 0.00000 0.02012 + 33 8D 0 0.20807 0.01570 0.00000 0.15199 0.00000 + 34 8D+1 0.00000 0.00000 -0.00471 0.00000 -0.01851 + 35 8D-1 0.00000 0.00000 0.18839 0.00000 0.01264 + 36 8D+2 0.44652 -0.03764 0.00000 0.26478 0.00000 + 37 8D-2 0.02126 0.02804 0.00000 0.11752 0.00000 + 36 37 + V V + Eigenvalues -- 3.27467 3.97949 + 1 1 O 1S -0.01723 0.04250 + 2 2S -0.39857 0.12175 + 3 3S 0.86777 -1.49331 + 4 4PX -0.07302 0.38823 + 5 4PY 0.10522 -0.07809 + 6 4PZ 0.00000 0.00000 + 7 5PX -0.04012 1.06702 + 8 5PY -0.35798 -0.26623 + 9 5PZ 0.00000 0.00000 + 10 6D 0 -0.54562 0.63866 + 11 6D+1 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 -0.63003 -1.00575 + 14 6D-2 -0.63272 0.41253 + 15 2 H 1S -0.20616 1.62757 + 16 2S 0.04759 0.31296 + 17 3PX -0.16543 1.07202 + 18 3PY -0.28508 -0.24531 + 19 3PZ 0.00000 0.00000 + 20 3 Cl 1S 0.00298 0.00287 + 21 2S 0.09275 0.01819 + 22 3S 0.17335 0.06824 + 23 4S -0.57023 -0.10178 + 24 5PX 0.00726 0.00628 + 25 5PY 0.06090 0.00314 + 26 5PZ 0.00000 0.00000 + 27 6PX -0.02155 -0.03164 + 28 6PY -0.19953 0.01927 + 29 6PZ 0.00000 0.00000 + 30 7PX 0.00456 -0.05530 + 31 7PY -0.33353 -0.04931 + 32 7PZ 0.00000 0.00000 + 33 8D 0 0.19337 0.02841 + 34 8D+1 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 + 36 8D+2 0.31511 0.02763 + 37 8D-2 -0.06704 -0.06732 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04441 + 2 2S -0.09237 0.23202 + 3 3S -0.12313 0.25708 0.30919 + 4 4PX -0.01950 0.04183 0.12654 0.29907 + 5 4PY -0.01387 0.03702 0.03546 0.02216 0.20593 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.01999 0.04679 0.09636 0.17336 0.03836 + 8 5PY -0.00650 0.02340 0.02574 0.03238 0.14637 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00052 -0.00039 0.00115 0.00643 0.00660 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00101 -0.00092 -0.00412 -0.01009 0.01016 + 14 6D-2 0.00085 -0.00227 -0.00321 -0.00427 -0.00560 + 15 2 H 1S -0.02311 0.04986 -0.00686 -0.20787 0.04322 + 16 2S 0.00198 -0.00275 -0.01326 -0.03157 0.02148 + 17 3PX -0.00750 0.01481 0.00892 -0.02314 0.00947 + 18 3PY 0.00041 -0.00046 0.00234 0.01165 0.00567 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00057 -0.00167 -0.00441 -0.00021 -0.00410 + 21 2S -0.00226 0.00596 0.01582 0.00011 0.01205 + 22 3S 0.00445 -0.01218 -0.03055 -0.00263 -0.02672 + 23 4S 0.01188 -0.02284 -0.04401 0.00478 0.01968 + 24 5PX -0.00100 0.00171 0.00769 0.01074 0.00169 + 25 5PY 0.00528 -0.00784 -0.01327 0.00393 0.08067 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00287 -0.00503 -0.02132 -0.03025 -0.00541 + 28 6PY -0.00982 0.01322 0.02489 -0.01025 -0.19013 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00299 -0.00556 -0.02035 -0.03162 -0.00187 + 31 7PY 0.00160 -0.00575 -0.00032 -0.00570 -0.09436 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00235 -0.00463 -0.00582 0.00027 0.01613 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00428 -0.00858 -0.01135 -0.00209 0.02714 + 37 8D-2 -0.00131 0.00303 0.00799 0.01811 0.00435 + 6 7 8 9 10 + 6 4PZ 0.42840 + 7 5PX 0.00000 0.10568 + 8 5PY 0.00000 0.03649 0.10594 + 9 5PZ 0.32149 0.00000 0.00000 0.24237 + 10 6D 0 0.00000 0.00432 0.00499 0.00000 0.00036 + 11 6D+1 -0.01006 0.00000 0.00000 -0.00754 0.00000 + 12 6D-1 -0.00783 0.00000 0.00000 -0.00554 0.00000 + 13 6D+2 0.00000 -0.00462 0.00647 0.00000 0.00014 + 14 6D-2 0.00000 -0.00297 -0.00409 0.00000 -0.00024 + 15 2 H 1S 0.00000 -0.10786 0.01710 0.00000 -0.00346 + 16 2S 0.00000 -0.01590 0.01353 0.00000 0.00002 + 17 3PX 0.00000 -0.01064 0.00502 0.00000 -0.00033 + 18 3PY 0.00000 0.00697 0.00470 0.00000 0.00042 + 19 3PZ 0.01997 0.00000 0.00000 0.01502 0.00000 + 20 3 Cl 1S 0.00000 -0.00087 -0.00054 0.00000 -0.00045 + 21 2S 0.00000 0.00249 -0.00018 0.00000 0.00157 + 22 3S 0.00000 -0.00545 -0.00453 0.00000 -0.00228 + 23 4S 0.00000 0.00356 0.03094 0.00000 -0.00072 + 24 5PX 0.00000 0.01210 0.00357 0.00000 0.00044 + 25 5PY 0.00000 0.01057 0.05915 0.00000 0.00250 + 26 5PZ 0.01472 0.00000 0.00000 0.01982 0.00000 + 27 6PX 0.00000 -0.03244 -0.00992 0.00000 -0.00119 + 28 6PY 0.00000 -0.02587 -0.13902 0.00000 -0.00603 + 29 6PZ -0.04228 0.00000 0.00000 -0.05392 0.00000 + 30 7PX 0.00000 -0.02906 -0.00635 0.00000 -0.00098 + 31 7PY 0.00000 -0.01400 -0.06910 0.00000 -0.00282 + 32 7PZ -0.04667 0.00000 0.00000 -0.05125 0.00000 + 33 8D 0 0.00000 0.00149 0.01163 0.00000 0.00055 + 34 8D+1 -0.00049 0.00000 0.00000 -0.00026 0.00000 + 35 8D-1 0.02654 0.00000 0.00000 0.01983 0.00000 + 36 8D+2 0.00000 0.00116 0.01954 0.00000 0.00088 + 37 8D-2 0.00000 0.01072 0.00401 0.00000 0.00048 + 11 12 13 14 15 + 11 6D+1 0.00024 + 12 6D-1 0.00019 0.00024 + 13 6D+2 0.00000 0.00000 0.00096 + 14 6D-2 0.00000 0.00000 -0.00014 0.00031 + 15 2 H 1S 0.00000 0.00000 0.00974 0.00100 0.18343 + 16 2S 0.00000 0.00000 0.00232 -0.00035 0.02842 + 17 3PX 0.00000 0.00000 0.00128 0.00000 0.02435 + 18 3PY 0.00000 0.00000 -0.00012 -0.00035 -0.00749 + 19 3PZ -0.00047 -0.00036 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 -0.00070 0.00013 -0.00133 + 21 2S 0.00000 0.00000 0.00245 -0.00044 0.00479 + 22 3S 0.00000 0.00000 -0.00391 0.00074 -0.00753 + 23 4S 0.00000 0.00000 -0.00195 -0.00018 -0.00612 + 24 5PX 0.00000 0.00000 -0.00056 0.00264 -0.01252 + 25 5PY 0.00000 0.00000 0.00388 -0.00204 0.01359 + 26 5PZ -0.00031 0.00239 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00141 -0.00652 0.03312 + 28 6PY 0.00000 0.00000 -0.00942 0.00483 -0.03276 + 29 6PZ 0.00090 -0.00584 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00151 -0.00475 0.03139 + 31 7PY 0.00000 0.00000 -0.00451 0.00255 -0.01987 + 32 7PZ 0.00103 -0.00398 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00088 -0.00042 0.00219 + 34 8D+1 0.00001 0.00004 0.00000 0.00000 0.00000 + 35 8D-1 -0.00062 -0.00051 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00156 -0.00062 0.00525 + 37 8D-2 0.00000 0.00000 -0.00044 -0.00041 -0.01159 + 16 17 18 19 20 + 16 2S 0.00653 + 17 3PX 0.00356 0.00360 + 18 3PY -0.00051 -0.00086 0.00065 + 19 3PZ 0.00000 0.00000 0.00000 0.00093 + 20 3 Cl 1S -0.00006 -0.00030 0.00011 0.00000 1.08793 + 21 2S 0.00033 0.00110 -0.00056 0.00000 -0.31993 + 22 3S 0.00158 -0.00152 -0.00001 0.00000 0.03409 + 23 4S 0.00627 -0.00095 0.00152 0.00000 0.04957 + 24 5PX -0.00570 -0.00040 -0.00147 0.00000 -0.00022 + 25 5PY 0.00962 0.00257 0.00238 0.00000 0.00274 + 26 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000 + 27 6PX 0.01485 0.00124 0.00320 0.00000 0.00061 + 28 6PY -0.02239 -0.00625 -0.00558 0.00000 -0.00662 + 29 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 + 30 7PX 0.01227 0.00172 0.00208 0.00000 0.00026 + 31 7PY -0.01121 -0.00395 -0.00271 0.00000 -0.00406 + 32 7PZ 0.00000 0.00000 0.00000 -0.00262 0.00000 + 33 8D 0 0.00201 0.00032 0.00051 0.00000 0.00003 + 34 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00123 0.00000 + 36 8D+2 0.00358 0.00072 0.00073 0.00000 0.00024 + 37 8D-2 -0.00144 -0.00125 0.00082 0.00000 -0.00013 + 21 22 23 24 25 + 21 2S 1.16608 + 22 3S -0.11870 0.26284 + 23 4S -0.18119 0.28638 0.32853 + 24 5PX -0.00040 -0.00331 0.00451 1.07355 + 25 5PY -0.01071 0.01615 0.03781 0.00061 1.03438 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00078 0.00847 -0.01114 -0.18123 -0.00186 + 28 6PY 0.02650 -0.03731 -0.09145 -0.00184 -0.08238 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00130 0.00551 -0.00855 -0.13250 -0.00027 + 31 7PY 0.01563 -0.02583 -0.05218 0.00169 -0.04140 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 -0.00029 -0.00004 0.00436 -0.00071 0.00704 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 -0.00123 0.00106 0.00879 0.00031 0.01205 + 37 8D-2 0.00041 -0.00090 -0.00002 -0.00090 0.00135 + 26 27 28 29 30 + 26 5PZ 1.07399 + 27 6PX 0.00000 0.44500 + 28 6PY 0.00000 0.00537 0.19976 + 29 6PZ -0.18267 0.00000 0.00000 0.44936 + 30 7PX 0.00000 0.32923 0.00159 0.00000 0.24392 + 31 7PY 0.00000 -0.00377 0.09830 0.00000 -0.00387 + 32 7PZ -0.13256 0.00000 0.00000 0.33015 0.00000 + 33 8D 0 0.00000 0.00171 -0.01689 0.00000 0.00151 + 34 8D+1 0.00088 0.00000 0.00000 -0.00220 0.00000 + 35 8D-1 0.00054 0.00000 0.00000 -0.00088 0.00000 + 36 8D+2 0.00000 -0.00089 -0.02890 0.00000 -0.00017 + 37 8D-2 0.00000 0.00278 -0.00329 0.00000 0.00153 + 31 32 33 34 35 + 31 7PY 0.04937 + 32 7PZ 0.00000 0.24314 + 33 8D 0 -0.00805 0.00000 0.00154 + 34 8D+1 0.00000 -0.00159 0.00000 0.00001 + 35 8D-1 0.00000 -0.00162 0.00000 -0.00004 0.00165 + 36 8D+2 -0.01373 0.00000 0.00260 0.00000 0.00000 + 37 8D-2 -0.00173 0.00000 0.00027 0.00000 0.00000 + 36 37 + 36 8D+2 0.00448 + 37 8D-2 0.00026 0.00119 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04441 + 2 2S -0.09237 0.23202 + 3 3S -0.12313 0.25708 0.30919 + 4 4PX -0.01950 0.04183 0.12654 0.29907 + 5 4PY -0.01387 0.03702 0.03546 0.02216 0.20593 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX -0.01999 0.04679 0.09636 0.17336 0.03836 + 8 5PY -0.00650 0.02340 0.02574 0.03238 0.14637 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00052 -0.00039 0.00115 0.00643 0.00660 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00101 -0.00092 -0.00412 -0.01009 0.01016 + 14 6D-2 0.00085 -0.00227 -0.00321 -0.00427 -0.00560 + 15 2 H 1S -0.02311 0.04986 -0.00686 -0.20787 0.04322 + 16 2S 0.00198 -0.00275 -0.01326 -0.03157 0.02148 + 17 3PX -0.00750 0.01481 0.00892 -0.02314 0.00947 + 18 3PY 0.00041 -0.00046 0.00234 0.01165 0.00567 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00057 -0.00167 -0.00441 -0.00021 -0.00410 + 21 2S -0.00226 0.00596 0.01582 0.00011 0.01205 + 22 3S 0.00445 -0.01218 -0.03055 -0.00263 -0.02672 + 23 4S 0.01188 -0.02284 -0.04401 0.00478 0.01968 + 24 5PX -0.00100 0.00171 0.00769 0.01074 0.00169 + 25 5PY 0.00528 -0.00784 -0.01327 0.00393 0.08067 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00287 -0.00503 -0.02132 -0.03025 -0.00541 + 28 6PY -0.00982 0.01322 0.02489 -0.01025 -0.19013 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00299 -0.00556 -0.02035 -0.03162 -0.00187 + 31 7PY 0.00160 -0.00575 -0.00032 -0.00570 -0.09436 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00235 -0.00463 -0.00582 0.00027 0.01613 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00428 -0.00858 -0.01135 -0.00209 0.02714 + 37 8D-2 -0.00131 0.00303 0.00799 0.01811 0.00435 + 6 7 8 9 10 + 6 4PZ 0.42840 + 7 5PX 0.00000 0.10568 + 8 5PY 0.00000 0.03649 0.10594 + 9 5PZ 0.32149 0.00000 0.00000 0.24237 + 10 6D 0 0.00000 0.00432 0.00499 0.00000 0.00036 + 11 6D+1 -0.01006 0.00000 0.00000 -0.00754 0.00000 + 12 6D-1 -0.00783 0.00000 0.00000 -0.00554 0.00000 + 13 6D+2 0.00000 -0.00462 0.00647 0.00000 0.00014 + 14 6D-2 0.00000 -0.00297 -0.00409 0.00000 -0.00024 + 15 2 H 1S 0.00000 -0.10786 0.01710 0.00000 -0.00346 + 16 2S 0.00000 -0.01590 0.01353 0.00000 0.00002 + 17 3PX 0.00000 -0.01064 0.00502 0.00000 -0.00033 + 18 3PY 0.00000 0.00697 0.00470 0.00000 0.00042 + 19 3PZ 0.01997 0.00000 0.00000 0.01502 0.00000 + 20 3 Cl 1S 0.00000 -0.00087 -0.00054 0.00000 -0.00045 + 21 2S 0.00000 0.00249 -0.00018 0.00000 0.00157 + 22 3S 0.00000 -0.00545 -0.00453 0.00000 -0.00228 + 23 4S 0.00000 0.00356 0.03094 0.00000 -0.00072 + 24 5PX 0.00000 0.01210 0.00357 0.00000 0.00044 + 25 5PY 0.00000 0.01057 0.05915 0.00000 0.00250 + 26 5PZ 0.01472 0.00000 0.00000 0.01982 0.00000 + 27 6PX 0.00000 -0.03244 -0.00992 0.00000 -0.00119 + 28 6PY 0.00000 -0.02587 -0.13902 0.00000 -0.00603 + 29 6PZ -0.04228 0.00000 0.00000 -0.05392 0.00000 + 30 7PX 0.00000 -0.02906 -0.00635 0.00000 -0.00098 + 31 7PY 0.00000 -0.01400 -0.06910 0.00000 -0.00282 + 32 7PZ -0.04667 0.00000 0.00000 -0.05125 0.00000 + 33 8D 0 0.00000 0.00149 0.01163 0.00000 0.00055 + 34 8D+1 -0.00049 0.00000 0.00000 -0.00026 0.00000 + 35 8D-1 0.02654 0.00000 0.00000 0.01983 0.00000 + 36 8D+2 0.00000 0.00116 0.01954 0.00000 0.00088 + 37 8D-2 0.00000 0.01072 0.00401 0.00000 0.00048 + 11 12 13 14 15 + 11 6D+1 0.00024 + 12 6D-1 0.00019 0.00024 + 13 6D+2 0.00000 0.00000 0.00096 + 14 6D-2 0.00000 0.00000 -0.00014 0.00031 + 15 2 H 1S 0.00000 0.00000 0.00974 0.00100 0.18343 + 16 2S 0.00000 0.00000 0.00232 -0.00035 0.02842 + 17 3PX 0.00000 0.00000 0.00128 0.00000 0.02435 + 18 3PY 0.00000 0.00000 -0.00012 -0.00035 -0.00749 + 19 3PZ -0.00047 -0.00036 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 -0.00070 0.00013 -0.00133 + 21 2S 0.00000 0.00000 0.00245 -0.00044 0.00479 + 22 3S 0.00000 0.00000 -0.00391 0.00074 -0.00753 + 23 4S 0.00000 0.00000 -0.00195 -0.00018 -0.00612 + 24 5PX 0.00000 0.00000 -0.00056 0.00264 -0.01252 + 25 5PY 0.00000 0.00000 0.00388 -0.00204 0.01359 + 26 5PZ -0.00031 0.00239 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00141 -0.00652 0.03312 + 28 6PY 0.00000 0.00000 -0.00942 0.00483 -0.03276 + 29 6PZ 0.00090 -0.00584 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00151 -0.00475 0.03139 + 31 7PY 0.00000 0.00000 -0.00451 0.00255 -0.01987 + 32 7PZ 0.00103 -0.00398 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00088 -0.00042 0.00219 + 34 8D+1 0.00001 0.00004 0.00000 0.00000 0.00000 + 35 8D-1 -0.00062 -0.00051 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00156 -0.00062 0.00525 + 37 8D-2 0.00000 0.00000 -0.00044 -0.00041 -0.01159 + 16 17 18 19 20 + 16 2S 0.00653 + 17 3PX 0.00356 0.00360 + 18 3PY -0.00051 -0.00086 0.00065 + 19 3PZ 0.00000 0.00000 0.00000 0.00093 + 20 3 Cl 1S -0.00006 -0.00030 0.00011 0.00000 1.08793 + 21 2S 0.00033 0.00110 -0.00056 0.00000 -0.31993 + 22 3S 0.00158 -0.00152 -0.00001 0.00000 0.03409 + 23 4S 0.00627 -0.00095 0.00152 0.00000 0.04957 + 24 5PX -0.00570 -0.00040 -0.00147 0.00000 -0.00022 + 25 5PY 0.00962 0.00257 0.00238 0.00000 0.00274 + 26 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000 + 27 6PX 0.01485 0.00124 0.00320 0.00000 0.00061 + 28 6PY -0.02239 -0.00625 -0.00558 0.00000 -0.00662 + 29 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 + 30 7PX 0.01227 0.00172 0.00208 0.00000 0.00026 + 31 7PY -0.01121 -0.00395 -0.00271 0.00000 -0.00406 + 32 7PZ 0.00000 0.00000 0.00000 -0.00262 0.00000 + 33 8D 0 0.00201 0.00032 0.00051 0.00000 0.00003 + 34 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00123 0.00000 + 36 8D+2 0.00358 0.00072 0.00073 0.00000 0.00024 + 37 8D-2 -0.00144 -0.00125 0.00082 0.00000 -0.00013 + 21 22 23 24 25 + 21 2S 1.16608 + 22 3S -0.11870 0.26284 + 23 4S -0.18119 0.28638 0.32853 + 24 5PX -0.00040 -0.00331 0.00451 1.07355 + 25 5PY -0.01071 0.01615 0.03781 0.00061 1.03438 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00078 0.00847 -0.01114 -0.18123 -0.00186 + 28 6PY 0.02650 -0.03731 -0.09145 -0.00184 -0.08238 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00130 0.00551 -0.00855 -0.13250 -0.00027 + 31 7PY 0.01563 -0.02583 -0.05218 0.00169 -0.04140 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 -0.00029 -0.00004 0.00436 -0.00071 0.00704 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 -0.00123 0.00106 0.00879 0.00031 0.01205 + 37 8D-2 0.00041 -0.00090 -0.00002 -0.00090 0.00135 + 26 27 28 29 30 + 26 5PZ 1.07399 + 27 6PX 0.00000 0.44500 + 28 6PY 0.00000 0.00537 0.19976 + 29 6PZ -0.18267 0.00000 0.00000 0.44936 + 30 7PX 0.00000 0.32923 0.00159 0.00000 0.24392 + 31 7PY 0.00000 -0.00377 0.09830 0.00000 -0.00387 + 32 7PZ -0.13256 0.00000 0.00000 0.33015 0.00000 + 33 8D 0 0.00000 0.00171 -0.01689 0.00000 0.00151 + 34 8D+1 0.00088 0.00000 0.00000 -0.00220 0.00000 + 35 8D-1 0.00054 0.00000 0.00000 -0.00088 0.00000 + 36 8D+2 0.00000 -0.00089 -0.02890 0.00000 -0.00017 + 37 8D-2 0.00000 0.00278 -0.00329 0.00000 0.00153 + 31 32 33 34 35 + 31 7PY 0.04937 + 32 7PZ 0.00000 0.24314 + 33 8D 0 -0.00805 0.00000 0.00154 + 34 8D+1 0.00000 -0.00159 0.00000 0.00001 + 35 8D-1 0.00000 -0.00162 0.00000 -0.00004 0.00165 + 36 8D+2 -0.01373 0.00000 0.00260 0.00000 0.00000 + 37 8D-2 -0.00173 0.00000 0.00027 0.00000 0.00000 + 36 37 + 36 8D+2 0.00448 + 37 8D-2 0.00026 0.00119 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.08882 + 2 2S -0.04160 0.46403 + 3 3S -0.04527 0.40733 0.61837 + 4 4PX 0.00000 0.00000 0.00000 0.59813 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41187 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.17380 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.14675 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00223 0.02910 -0.00673 0.11254 0.00517 + 16 2S 0.00025 -0.00194 -0.01708 0.00656 0.00099 + 17 3PX -0.00148 0.01282 0.00679 0.01634 0.00227 + 18 3PY -0.00002 0.00009 -0.00039 0.00280 0.00185 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 21 2S 0.00000 0.00000 0.00074 0.00000 -0.00002 + 22 3S 0.00002 -0.00077 -0.00863 0.00000 0.00262 + 23 4S 0.00045 -0.00554 -0.02481 0.00000 -0.00373 + 24 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PY 0.00000 -0.00002 -0.00048 0.00000 -0.00037 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00000 -0.00092 0.00000 + 28 6PY -0.00011 0.00189 0.00989 0.00000 0.03792 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00000 -0.00459 0.00000 + 31 7PY 0.00018 -0.00358 -0.00034 0.00000 0.02671 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 -0.00003 0.00053 0.00107 0.00000 0.00244 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 -0.00008 0.00169 0.00360 0.00000 0.00713 + 37 8D-2 0.00000 0.00000 0.00000 0.00156 0.00000 + 6 7 8 9 10 + 6 4PZ 0.85680 + 7 5PX 0.00000 0.21136 + 8 5PY 0.00000 0.00000 0.21188 + 9 5PZ 0.32231 0.00000 0.00000 0.48474 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.13081 0.00458 0.00000 0.00079 + 16 2S 0.00000 0.01223 0.00230 0.00000 0.00000 + 17 3PX 0.00000 0.00225 0.00109 0.00000 0.00006 + 18 3PY 0.00000 0.00152 0.00340 0.00000 0.00002 + 19 3PZ 0.00757 0.00000 0.00000 0.01159 0.00000 + 20 3 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 21 2S 0.00000 0.00000 0.00003 0.00000 0.00000 + 22 3S 0.00000 0.00000 0.00300 0.00000 0.00015 + 23 4S 0.00000 0.00000 -0.02589 0.00000 0.00004 + 24 5PX 0.00000 0.00028 0.00000 0.00000 0.00000 + 25 5PY 0.00000 0.00000 -0.00580 0.00000 -0.00001 + 26 5PZ 0.00001 0.00000 0.00000 0.00046 0.00000 + 27 6PX 0.00000 -0.00792 0.00000 0.00000 0.00000 + 28 6PY 0.00000 0.00000 0.09623 0.00000 0.00070 + 29 6PZ -0.00129 0.00000 0.00000 -0.01316 0.00000 + 30 7PX 0.00000 -0.01843 0.00000 0.00000 0.00000 + 31 7PY 0.00000 0.00000 0.04923 0.00000 0.00010 + 32 7PZ -0.00677 0.00000 0.00000 -0.03250 0.00000 + 33 8D 0 0.00000 0.00000 0.00237 0.00000 0.00006 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00228 0.00000 0.00000 0.00727 0.00000 + 36 8D+2 0.00000 0.00000 0.00691 0.00000 0.00012 + 37 8D-2 0.00000 0.00393 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00047 + 12 6D-1 0.00000 0.00048 + 13 6D+2 0.00000 0.00000 0.00192 + 14 6D-2 0.00000 0.00000 0.00000 0.00063 + 15 2 H 1S 0.00000 0.00000 0.00349 -0.00017 0.36687 + 16 2S 0.00000 0.00000 0.00009 0.00001 0.03892 + 17 3PX 0.00000 0.00000 0.00028 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00004 0.00018 0.00000 + 19 3PZ 0.00029 -0.00005 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 + 22 3S 0.00000 0.00000 0.00043 0.00000 -0.00028 + 23 4S 0.00000 0.00000 0.00019 0.00000 -0.00104 + 24 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 25 5PY 0.00000 0.00000 -0.00003 0.00000 0.00003 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00000 0.00045 -0.00112 + 28 6PY 0.00000 0.00000 0.00189 0.00000 -0.00224 + 29 6PZ 0.00000 0.00041 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00000 0.00062 -0.00715 + 31 7PY 0.00000 0.00000 0.00029 0.00000 -0.00917 + 32 7PZ 0.00000 0.00052 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00012 0.00000 -0.00011 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00010 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00040 0.00000 -0.00029 + 37 8D-2 0.00000 0.00000 0.00000 0.00008 0.00083 + 16 17 18 19 20 + 16 2S 0.01305 + 17 3PX 0.00000 0.00719 + 18 3PY 0.00000 0.00000 0.00130 + 19 3PZ 0.00000 0.00000 0.00000 0.00186 + 20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17585 + 21 2S 0.00002 0.00000 0.00000 0.00000 -0.17676 + 22 3S 0.00047 -0.00003 0.00000 0.00000 -0.00358 + 23 4S 0.00356 -0.00007 -0.00024 0.00000 0.00459 + 24 5PX 0.00007 0.00000 0.00000 0.00000 0.00000 + 25 5PY 0.00024 0.00000 0.00000 0.00000 0.00000 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX -0.00182 -0.00001 0.00015 0.00000 0.00000 + 28 6PY -0.00555 -0.00028 0.00045 0.00000 0.00000 + 29 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 30 7PX -0.00480 0.00003 0.00043 0.00000 0.00000 + 31 7PY -0.00889 -0.00082 0.00081 0.00000 0.00000 + 32 7PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 + 33 8D 0 -0.00016 -0.00001 0.00004 0.00000 0.00000 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00004 0.00000 + 36 8D+2 -0.00030 -0.00004 0.00005 0.00000 0.00000 + 37 8D-2 0.00016 0.00004 0.00009 0.00000 0.00000 + 21 22 23 24 25 + 21 2S 2.33217 + 22 3S -0.03929 0.52569 + 23 4S -0.11146 0.48316 0.65705 + 24 5PX 0.00000 0.00000 0.00000 2.14709 + 25 5PY 0.00000 0.00000 0.00000 0.00000 2.06876 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00000 -0.12331 0.00000 + 28 6PY 0.00000 0.00000 0.00000 0.00000 -0.05605 + 29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00000 -0.02373 0.00000 + 31 7PY 0.00000 0.00000 0.00000 0.00000 -0.00741 + 32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PZ 2.14799 + 27 6PX 0.00000 0.89001 + 28 6PY 0.00000 0.00000 0.39952 + 29 6PZ -0.12429 0.00000 0.00000 0.89872 + 30 7PX 0.00000 0.40784 0.00000 0.00000 0.48784 + 31 7PY 0.00000 0.00000 0.12177 0.00000 0.00000 + 32 7PZ -0.02374 0.00000 0.00000 0.40897 0.00000 + 33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PY 0.09874 + 32 7PZ 0.00000 0.48628 + 33 8D 0 0.00000 0.00000 0.00307 + 34 8D+1 0.00000 0.00000 0.00000 0.00002 + 35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00330 + 36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 + 36 8D+2 0.00895 + 37 8D-2 0.00000 0.00238 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99890 0.99945 0.99945 0.00000 + 2 2S 0.86405 0.43202 0.43202 0.00000 + 3 3S 0.94405 0.47203 0.47203 0.00000 + 4 4PX 0.90622 0.45311 0.45311 0.00000 + 5 4PY 0.64160 0.32080 0.32080 0.00000 + 6 4PZ 1.18090 0.59045 0.59045 0.00000 + 7 5PX 0.50983 0.25491 0.25491 0.00000 + 8 5PY 0.49610 0.24805 0.24805 0.00000 + 9 5PZ 0.78072 0.39036 0.39036 0.00000 + 10 6D 0 0.00272 0.00136 0.00136 0.00000 + 11 6D+1 0.00076 0.00038 0.00038 0.00000 + 12 6D-1 0.00146 0.00073 0.00073 0.00000 + 13 6D+2 0.00910 0.00455 0.00455 0.00000 + 14 6D-2 0.00180 0.00090 0.00090 0.00000 + 15 2 H 1S 0.66263 0.33132 0.33132 0.00000 + 16 2S 0.03837 0.01919 0.01919 0.00000 + 17 3PX 0.04642 0.02321 0.02321 0.00000 + 18 3PY 0.01255 0.00627 0.00627 0.00000 + 19 3PZ 0.02095 0.01048 0.01048 0.00000 + 20 3 Cl 1S 2.00009 1.00005 1.00005 0.00000 + 21 2S 2.00543 1.00271 1.00271 0.00000 + 22 3S 0.96295 0.48147 0.48147 0.00000 + 23 4S 0.97626 0.48813 0.48813 0.00000 + 24 5PX 2.00042 1.00021 1.00021 0.00000 + 25 5PY 1.99885 0.99942 0.99942 0.00000 + 26 5PZ 2.00043 1.00021 1.00021 0.00000 + 27 6PX 1.16335 0.58168 0.58168 0.00000 + 28 6PY 0.60603 0.30301 0.30301 0.00000 + 29 6PZ 1.16934 0.58467 0.58467 0.00000 + 30 7PX 0.83806 0.41903 0.41903 0.00000 + 31 7PY 0.26763 0.13381 0.13381 0.00000 + 32 7PZ 0.83244 0.41622 0.41622 0.00000 + 33 8D 0 0.00938 0.00469 0.00469 0.00000 + 34 8D+1 0.00002 0.00001 0.00001 0.00000 + 35 8D-1 0.01298 0.00649 0.00649 0.00000 + 36 8D+2 0.02813 0.01406 0.01406 0.00000 + 37 8D-2 0.00906 0.00453 0.00453 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.876858 0.350093 0.111261 + 2 H 0.350093 0.468116 -0.037280 + 3 Cl 0.111261 -0.037280 16.806879 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 Cl 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.338212 0.000000 + 2 H 0.219071 0.000000 + 3 Cl 0.119141 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.119141 0.000000 + 3 Cl 0.119141 0.000000 + Electronic spatial extent (au): = 105.0138 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.7660 Y= 0.1286 Z= 0.0000 Tot= 1.7707 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.7742 YY= -16.4970 ZZ= -19.0028 + XY= -2.6627 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6505 YY= 0.9277 ZZ= -1.5782 + XY= -2.6627 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.5488 YYY= 0.8112 ZZZ= 0.0000 XYY= -3.7508 + XXY= 3.7491 XXZ= 0.0000 XZZ= -0.2865 YZZ= 0.9406 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.7334 YYYY= -77.5006 ZZZZ= -18.1216 XXXY= -0.7806 + XXXZ= 0.0000 YYYX= -3.5006 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.8172 XXZZ= -6.3060 YYZZ= -18.2276 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4993 + N-N= 5.073237965498D+01 E-N=-1.374806527339D+03 KE= 5.348404096605D+02 + Symmetry A' KE= 4.840578069955D+02 + Symmetry A" KE= 5.078260266505D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.881969 137.133824 + 2 O -20.642911 29.205608 + 3 O -10.604449 21.793562 + 4 O -8.072683 20.619878 + 5 O -8.067517 20.654428 + 6 O -8.067298 20.655010 + 7 O -1.405594 2.674882 + 8 O -1.060175 3.109998 + 9 O -0.713298 2.043174 + 10 O -0.605678 2.195140 + 11 O -0.592029 2.361467 + 12 O -0.466081 2.432084 + 13 O -0.442345 2.541151 + 14 V 0.104823 2.233535 + 15 V 0.205514 1.219362 + 16 V 0.699670 3.036979 + 17 V 0.746987 3.104418 + 18 V 0.747578 3.042006 + 19 V 0.770906 2.373614 + 20 V 0.821310 3.176852 + 21 V 0.917773 2.433686 + 22 V 0.919318 2.599585 + 23 V 0.956328 2.105136 + 24 V 0.958641 2.097179 + 25 V 1.209226 2.960647 + 26 V 1.245419 3.346319 + 27 V 1.315569 2.958593 + 28 V 1.332114 3.696493 + 29 V 1.541882 2.079381 + 30 V 1.637208 2.379838 + 31 V 2.021872 3.917594 + 32 V 2.389791 4.325121 + 33 V 2.952310 4.240802 + 34 V 3.217578 4.632308 + 35 V 3.242230 4.447518 + 36 V 3.274672 4.727599 + 37 V 3.979487 5.618534 + Total kinetic energy from orbitals= 5.348404096605D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1O1\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl + ,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-5 + 34.8727071\MP2=-535.2021261\MP3=-535.2168437\PUHF=-534.8727071\PMP2-0= + -535.2021261\MP4SDQ=-535.2211026\CCSD=-535.2210832\CCSD(T)=-535.228989 + \RMSD=9.092e-09\PG=CS [SG(Cl1H1O1)]\\@ + + + Democracy is the recurrent suspicion that more than half of the people + are right more than half of the time. + -- E. B. White + Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:06 2019. diff --git a/Ref/Molecules/g09/VDZ/HOCl.xyz b/Ref/Molecules/g09/VDZ/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/Ref/Molecules/g09/VDZ/Li2.inp b/Ref/Molecules/g09/VDZ/Li2.inp new file mode 100644 index 0000000..3bd31d2 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Li2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/Ref/Molecules/g09/VDZ/Li2.out b/Ref/Molecules/g09/VDZ/Li2.out new file mode 100644 index 0000000..b4c56d6 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Li2.out @@ -0,0 +1,1273 @@ + Entering Gaussian System, Link 0=g09 + Input=Li2.inp + Output=Li2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39960.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39961. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:06 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + Li 1 R + Variables: + R 2.72128 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 7 + AtmWgt= 7.0160045 7.0160045 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 -4.0100000 + NMagM= 3.2564240 3.2564240 + AtZNuc= 3.0000000 3.0000000 + Leave Link 101 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 3 0 0.000000 0.000000 2.721280 + --------------------------------------------------------------------- + Stoichiometry Li2 + Framework group D*H[C*(Li.Li)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 1.360640 + 2 3 0 0.000000 0.000000 -1.360640 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 + Leave Link 202 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + Atom Li2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li2 Shell 8 S 6 bf 16 - 16 0.000000000000 0.000000000000 -2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 64 primitive gaussians, 30 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 1.7501304918 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.8376167032455 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941503. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.8598426286236 + DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8598426286236 IErMin= 1 ErrMin= 1.16D-02 + ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 3.60D-03 + IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.19D-03 MaxDP=3.34D-02 OVMax= 9.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.8639956660584 Delta-E= -0.004153037435 Rises=F Damp=T + DIIS: error= 6.88D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8639956660584 IErMin= 2 ErrMin= 6.88D-03 + ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 3.60D-03 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 + Coeff-Com: -0.124D+01 0.224D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.116D+01 0.216D+01 + Gap= 0.185 Goal= None Shift= 0.000 + RMSDP=3.69D-03 MaxDP=2.55D-02 DE=-4.15D-03 OVMax= 3.17D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -14.8697453696822 Delta-E= -0.005749703624 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8697453696822 IErMin= 3 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 1.15D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.677D+00-0.123D+01 0.155D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.670D+00-0.122D+01 0.155D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=4.66D-04 MaxDP=3.08D-03 DE=-5.75D-03 OVMax= 1.35D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -14.8698191067335 Delta-E= -0.000073737051 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8698191067335 IErMin= 4 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 9.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: -0.349D+00 0.637D+00-0.876D+00 0.159D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.349D+00 0.636D+00-0.874D+00 0.159D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=8.97D-05 MaxDP=7.51D-04 DE=-7.37D-05 OVMax= 2.27D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -14.8698209642900 Delta-E= -0.000001857557 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8698209642900 IErMin= 5 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 + Coeff: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=9.87D-05 DE=-1.86D-06 OVMax= 2.00D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -14.8698209822306 Delta-E= -0.000000017941 Rises=F Damp=F + DIIS: error= 3.01D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8698209822306 IErMin= 6 ErrMin= 3.01D-06 + ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 1.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 + Coeff: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.32D-06 MaxDP=1.35D-05 DE=-1.79D-08 OVMax= 4.18D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -14.8698209828652 Delta-E= -0.000000000635 Rises=F Damp=F + DIIS: error= 3.92D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8698209828652 IErMin= 7 ErrMin= 3.92D-07 + ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-13 BMatP= 5.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00 + Coeff: 0.130D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=1.55D-06 DE=-6.35D-10 OVMax= 4.63D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -14.8698209828747 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.40D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8698209828747 IErMin= 8 ErrMin= 5.40D-08 + ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 9.20D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 + Coeff-Com: -0.412D+00 0.134D+01 + Coeff: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01 + Coeff: -0.412D+00 0.134D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=4.94D-08 MaxDP=4.01D-07 DE=-9.44D-12 OVMax= 8.98D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -14.8698209828750 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.68D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8698209828750 IErMin= 9 ErrMin= 2.68D-09 + ErrMax= 2.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-17 BMatP= 3.20D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 + Coeff-Com: 0.412D-01-0.163D+00 0.113D+01 + Coeff: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02 + Coeff: 0.412D-01-0.163D+00 0.113D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=2.31D-09 MaxDP=2.10D-08 DE=-2.95D-13 OVMax= 4.14D-08 + + SCF Done: E(ROHF) = -14.8698209829 A.U. after 9 cycles + NFock= 9 Conv=0.23D-08 -V/T= 1.9964 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.93D-04 + Largest core mixing into a valence orbital is 2.72D-04 + Largest valence mixing into a core orbital is 3.93D-04 + Largest core mixing into a valence orbital is 2.72D-04 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 3 NBE= 3 NFC= 2 NFV= 0 + NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25 + Singles contribution to E2= -0.1511278006D-17 + Leave Link 801 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33371148 + LASXX= 1104 LTotXX= 1104 LenRXX= 2406 + LTotAB= 1302 MaxLAS= 7332 LenRXY= 0 + NonZer= 3510 LenScr= 720896 LnRSAI= 7332 + LnScr1= 720896 LExtra= 0 Total= 1451530 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 33371148 + LASXX= 1104 LTotXX= 1104 LenRXX= 2296 + LTotAB= 1192 MaxLAS= 7332 LenRXY= 0 + NonZer= 3400 LenScr= 720896 LnRSAI= 7332 + LnScr1= 720896 LExtra= 0 Total= 1451420 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3216344543D-01 E2= -0.1911424679D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1015954450D+01 + E2 = -0.1911424679D-01 EUMP2 = -0.14888935229670D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14888935230D+02 + Leave Link 804 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.71491439D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6080396D-03 conv= 1.00D-05. + RLE energy= -0.0185186240 + E3= -0.65343638D-02 EROMP3= -0.14895469593D+02 + E4(SDQ)= -0.27975903D-02 ROMP4(SDQ)= -0.14898267184D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18499467E-01 E(Corr)= -14.888320450 + NORM(A)= 0.10148852D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7986649D-02 conv= 1.00D-05. + RLE energy= -0.0190412261 + DE(Corr)= -0.24845938E-01 E(CORR)= -14.894666921 Delta=-6.35D-03 + NORM(A)= 0.10158296D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4940795D-02 conv= 1.00D-05. + RLE energy= -0.0206087892 + DE(Corr)= -0.25085560E-01 E(CORR)= -14.894906542 Delta=-2.40D-04 + NORM(A)= 0.10190752D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5354868D-02 conv= 1.00D-05. + RLE energy= 0.0353304174 + DE(Corr)= -0.25867596E-01 E(CORR)= -14.895688579 Delta=-7.82D-04 + NORM(A)= 0.11688686D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2671571D-01 conv= 1.00D-05. + RLE energy= -0.0206672004 + DE(Corr)= 0.81961391E-02 E(CORR)= -14.861624844 Delta= 3.41D-02 + NORM(A)= 0.10195397D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4514909D-02 conv= 1.00D-05. + RLE energy= -0.0339787783 + DE(Corr)= -0.25961526E-01 E(CORR)= -14.895782509 Delta=-3.42D-02 + NORM(A)= 0.10664931D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4264942D-02 conv= 1.00D-05. + RLE energy= -0.0316900423 + DE(Corr)= -0.32336152E-01 E(CORR)= -14.902157135 Delta=-6.37D-03 + NORM(A)= 0.10551464D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.6803223D-03 conv= 1.00D-05. + RLE energy= -0.0308306948 + DE(Corr)= -0.31232490E-01 E(CORR)= -14.901053473 Delta= 1.10D-03 + NORM(A)= 0.10512816D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6422387D-04 conv= 1.00D-05. + RLE energy= -0.0309035270 + DE(Corr)= -0.30822954E-01 E(CORR)= -14.900643937 Delta= 4.10D-04 + NORM(A)= 0.10515708D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8772988D-04 conv= 1.00D-05. + RLE energy= -0.0308123817 + DE(Corr)= -0.30856842E-01 E(CORR)= -14.900677824 Delta=-3.39D-05 + NORM(A)= 0.10511576D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4965628D-05 conv= 1.00D-05. + RLE energy= -0.0308119395 + DE(Corr)= -0.30812557E-01 E(CORR)= -14.900633540 Delta= 4.43D-05 + NORM(A)= 0.10511541D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2169422D-05 conv= 1.00D-05. + RLE energy= -0.0308123011 + DE(Corr)= -0.30812118E-01 E(CORR)= -14.900633101 Delta= 4.39D-07 + NORM(A)= 0.10511563D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9935930D-06 conv= 1.00D-05. + RLE energy= -0.0308124134 + DE(Corr)= -0.30812354E-01 E(CORR)= -14.900633337 Delta=-2.36D-07 + NORM(A)= 0.10511567D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9231237D-07 conv= 1.00D-05. + RLE energy= -0.0308123485 + DE(Corr)= -0.30812395E-01 E(CORR)= -14.900633378 Delta=-4.09D-08 + NORM(A)= 0.10511564D+01 + CI/CC converged in 14 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 3 3 6 6 -0.117612D+00 + ABAB 3 3 5 5 -0.117612D+00 + Largest amplitude= 1.18D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14900633378D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -2.44881 -2.44853 -0.17944 + Alpha virt. eigenvalues -- 0.00778 0.03237 0.03237 0.04457 0.06668 + Alpha virt. eigenvalues -- 0.06668 0.08454 0.14299 0.16330 0.16330 + Alpha virt. eigenvalues -- 0.17604 0.21560 0.21560 0.25449 0.32769 + Alpha virt. eigenvalues -- 0.34455 0.34455 0.37163 0.37163 0.42169 + Alpha virt. eigenvalues -- 0.42169 0.47795 0.54348 0.54348 0.87865 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V + Eigenvalues -- -2.44881 -2.44853 -0.17944 0.00778 0.03237 + 1 1 Li 1S 0.70647 0.70648 -0.13341 -0.06522 0.00000 + 2 2S 0.00668 0.00301 0.27723 0.18329 0.00000 + 3 3S -0.00265 -0.01689 0.27920 -0.83042 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 + 6 4PZ 0.00142 0.00777 -0.10271 0.09914 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 + 9 5PZ -0.00084 0.00434 -0.00185 0.88750 0.00000 + 10 6D 0 0.00032 -0.00294 0.00691 -0.00211 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00393 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.70647 -0.70648 -0.13341 0.06522 0.00000 + 16 2S 0.00668 -0.00301 0.27723 -0.18329 0.00000 + 17 3S -0.00265 0.01689 0.27920 0.83042 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 + 20 4PZ -0.00142 0.00777 0.10271 0.09914 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 + 23 5PZ 0.00084 0.00434 0.00185 0.88750 0.00000 + 24 6D 0 0.00032 0.00294 0.00691 0.00211 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00393 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.03237 0.04457 0.06668 0.06668 0.08454 + 1 1 Li 1S 0.00000 0.00730 0.00000 0.00000 -0.12700 + 2 2S 0.00000 -0.13804 0.00000 0.00000 -0.02217 + 3 3S 0.00000 0.53885 0.00000 0.00000 5.35640 + 4 4PX 0.11300 0.00000 0.01260 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.01260 0.00000 + 6 4PZ 0.00000 0.10816 0.00000 0.00000 0.07066 + 7 5PX 0.46728 0.00000 1.34095 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 1.34095 0.00000 + 9 5PZ 0.00000 0.81132 0.00000 0.00000 -2.58431 + 10 6D 0 0.00000 -0.00243 0.00000 0.00000 0.07061 + 11 6D+1 0.00393 0.00000 0.00508 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00730 0.00000 0.00000 0.12700 + 16 2S 0.00000 -0.13804 0.00000 0.00000 0.02217 + 17 3S 0.00000 0.53885 0.00000 0.00000 -5.35640 + 18 4PX 0.11300 0.00000 -0.01260 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.01260 0.00000 + 20 4PZ 0.00000 -0.10816 0.00000 0.00000 0.07066 + 21 5PX 0.46728 0.00000 -1.34095 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 -1.34095 0.00000 + 23 5PZ 0.00000 -0.81132 0.00000 0.00000 -2.58431 + 24 6D 0 0.00000 -0.00243 0.00000 0.00000 -0.07061 + 25 6D+1 -0.00393 0.00000 0.00508 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 0.14299 0.16330 0.16330 0.17604 0.21560 + 1 1 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 + 2 2S 0.69854 0.00000 0.00000 1.12900 0.00000 + 3 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 + 4 4PX 0.00000 0.00000 0.81881 0.00000 -0.95070 + 5 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 + 6 4PZ -0.56435 0.00000 0.00000 0.55991 0.00000 + 7 5PX 0.00000 0.00000 -0.55268 0.00000 0.95837 + 8 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 + 9 5PZ 0.93161 0.00000 0.00000 -0.28374 0.00000 + 10 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 + 11 6D+1 0.00000 0.00000 -0.01284 0.00000 -0.15822 + 12 6D-1 0.00000 -0.01284 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 + 16 2S 0.69854 0.00000 0.00000 1.12900 0.00000 + 17 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 + 18 4PX 0.00000 0.00000 0.81881 0.00000 0.95070 + 19 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 + 20 4PZ 0.56435 0.00000 0.00000 -0.55991 0.00000 + 21 5PX 0.00000 0.00000 -0.55268 0.00000 -0.95837 + 22 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 + 23 5PZ -0.93161 0.00000 0.00000 0.28374 0.00000 + 24 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 + 25 6D+1 0.00000 0.00000 0.01284 0.00000 -0.15822 + 26 6D-1 0.00000 0.01284 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.21560 0.25449 0.32769 0.34455 0.34455 + 1 1 Li 1S 0.00000 -0.10281 -0.03356 0.00000 0.00000 + 2 2S 0.00000 -1.20945 -1.24467 0.00000 0.00000 + 3 3S 0.00000 6.10933 5.54527 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.95070 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.95837 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000 + 10 6D 0 0.00000 -0.12491 0.60038 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703 + 15 2 Li 1S 0.00000 0.10281 0.03356 0.00000 0.00000 + 16 2S 0.00000 1.20945 1.24467 0.00000 0.00000 + 17 3S 0.00000 -6.10933 -5.54527 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.95070 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY -0.95837 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000 + 24 6D 0 0.00000 0.12491 -0.60038 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703 + 21 22 23 24 25 + (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 0.37163 0.37163 0.42169 0.42169 0.47795 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.65752 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.36669 + 4 4PX 0.00000 0.23823 0.00000 0.00000 0.00000 + 5 4PY 0.23823 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.09487 + 7 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000 + 8 5PY -0.08718 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.41414 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081 + 11 6D+1 0.00000 0.61243 0.00000 0.00000 0.00000 + 12 6D-1 0.61243 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.78778 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.78778 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.65752 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.36669 + 18 4PX 0.00000 0.23823 0.00000 0.00000 0.00000 + 19 4PY 0.23823 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09487 + 21 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000 + 22 5PY -0.08718 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.41414 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081 + 25 6D+1 0.00000 -0.61243 0.00000 0.00000 0.00000 + 26 6D-1 -0.61243 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.78778 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 -0.78778 0.00000 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.54348 0.54348 0.87865 + 1 1 Li 1S 0.00000 0.00000 0.27497 + 2 2S 0.00000 0.00000 2.90575 + 3 3S 0.00000 0.00000 -0.09719 + 4 4PX 0.00000 -0.66610 0.00000 + 5 4PY -0.66610 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -2.84539 + 7 5PX 0.00000 -0.09923 0.00000 + 8 5PY -0.09923 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.16274 + 10 6D 0 0.00000 0.00000 1.42314 + 11 6D+1 0.00000 1.15947 0.00000 + 12 6D-1 1.15947 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 -0.27497 + 16 2S 0.00000 0.00000 -2.90575 + 17 3S 0.00000 0.00000 0.09719 + 18 4PX 0.00000 0.66610 0.00000 + 19 4PY 0.66610 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -2.84539 + 21 5PX 0.00000 0.09923 0.00000 + 22 5PY 0.09923 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.16274 + 24 6D 0 0.00000 0.00000 -1.42314 + 25 6D+1 0.00000 1.15947 0.00000 + 26 6D-1 1.15947 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01602 + 2 2S -0.03013 0.07691 + 3 3S -0.05106 0.07733 0.07824 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000 + 10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000 + 16 2S -0.03439 0.07689 0.07743 0.00000 0.00000 + 17 3S -0.02719 0.07743 0.07767 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000 + 24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.01061 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00022 0.00000 0.00000 0.00002 + 10 6D 0 -0.00073 0.00000 0.00000 -0.00003 0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00921 0.00000 0.00000 -0.00342 0.00138 + 16 2S -0.02849 0.00000 0.00000 -0.00053 0.00193 + 17 3S -0.02855 0.00000 0.00000 -0.00044 0.00188 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.01049 0.00000 0.00000 -0.00015 0.00069 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00015 0.00000 0.00000 0.00001 0.00000 + 24 6D 0 -0.00069 0.00000 0.00000 0.00000 0.00004 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.07691 + 17 3S 0.07733 0.07824 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022 + 24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00002 + 24 6D 0 0.00000 0.00000 0.00003 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01602 + 2 2S -0.03013 0.07691 + 3 3S -0.05106 0.07733 0.07824 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000 + 10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000 + 16 2S -0.03439 0.07689 0.07743 0.00000 0.00000 + 17 3S -0.02719 0.07743 0.07767 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000 + 24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.01061 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00022 0.00000 0.00000 0.00002 + 10 6D 0 -0.00073 0.00000 0.00000 -0.00003 0.00006 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00921 0.00000 0.00000 -0.00342 0.00138 + 16 2S -0.02849 0.00000 0.00000 -0.00053 0.00193 + 17 3S -0.02855 0.00000 0.00000 -0.00044 0.00188 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.01049 0.00000 0.00000 -0.00015 0.00069 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00015 0.00000 0.00000 0.00001 0.00000 + 24 6D 0 -0.00069 0.00000 0.00000 0.00000 0.00004 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.07691 + 17 3S 0.07733 0.07824 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022 + 24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00002 + 24 6D 0 0.00000 0.00000 0.00003 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.03203 + 2 2S -0.00786 0.15382 + 3 3S -0.01613 0.13320 0.15649 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 -0.00374 -0.00418 0.00000 0.00000 + 16 2S -0.00374 0.06233 0.07877 0.00000 0.00000 + 17 3S -0.00418 0.07877 0.10721 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00203 0.02760 0.01964 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00081 0.00064 0.00053 0.00000 0.00000 + 24 6D 0 0.00037 0.00105 0.00036 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.02122 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00028 0.00000 0.00000 0.00005 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S -0.00203 0.00000 0.00000 0.00081 0.00037 + 16 2S 0.02760 0.00000 0.00000 0.00064 0.00105 + 17 3S 0.01964 0.00000 0.00000 0.00053 0.00036 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00766 0.00000 0.00000 0.00000 0.00021 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 24 6D 0 0.00021 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 2.03203 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.00786 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.01613 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.15382 + 17 3S 0.13320 0.15649 + 18 4PX 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02122 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00028 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.00000 + 22 5PY 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00005 + 24 6D 0 0.00000 0.00000 0.00000 0.00011 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00000 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99928 0.99964 0.99964 0.00000 + 2 2S 0.44581 0.22291 0.22291 0.00000 + 3 3S 0.47589 0.23795 0.23795 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.07459 0.03730 0.03730 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00232 0.00116 0.00116 0.00000 + 10 6D 0 0.00211 0.00106 0.00106 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Li 1S 1.99928 0.99964 0.99964 0.00000 + 16 2S 0.44581 0.22291 0.22291 0.00000 + 17 3S 0.47589 0.23795 0.23795 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.07459 0.03730 0.03730 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00232 0.00116 0.00116 0.00000 + 24 6D 0 0.00211 0.00106 0.00106 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.582701 0.417299 + 2 Li 0.417299 2.582701 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Electronic spatial extent (au): = 65.7038 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.3032 YY= -16.3032 ZZ= -2.4132 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.6300 YY= -4.6300 ZZ= 9.2600 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -82.2995 YYYY= -82.2995 ZZZZ= -117.7102 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.4332 XXZZ= -38.7077 YYZZ= -38.7077 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.750130491837D+00 E-N=-3.801060534651D+01 KE= 1.492427837502D+01 + Symmetry AG KE= 7.698108450038D+00 + Symmetry B1G KE=-1.469424006434D-53 + Symmetry B2G KE= 4.865770321790D-34 + Symmetry B3G KE= 4.865770321790D-34 + Symmetry AU KE= 1.194117468439D-53 + Symmetry B1U KE= 7.226169924986D+00 + Symmetry B2U KE= 2.763197646647D-35 + Symmetry B3U KE= 2.763197646647D-35 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -2.448813 3.609786 + 2 (SGU)--O -2.448532 3.613085 + 3 (SGG)--O -0.179443 0.239268 + 4 (SGU)--V 0.007776 0.100589 + 5 (PIU)--V 0.032371 0.068150 + 6 (PIU)--V 0.032371 0.068150 + 7 (SGG)--V 0.044574 0.088993 + 8 (PIG)--V 0.066681 0.081398 + 9 (PIG)--V 0.066681 0.081398 + 10 (SGU)--V 0.084541 0.221283 + 11 (SGG)--V 0.142993 0.231096 + 12 (PIU)--V 0.163295 0.288465 + 13 (PIU)--V 0.163295 0.288465 + 14 (SGG)--V 0.176038 0.301260 + 15 (PIG)--V 0.215600 0.368475 + 16 (PIG)--V 0.215600 0.368475 + 17 (SGU)--V 0.254492 0.374110 + 18 (SGU)--V 0.327687 0.434137 + 19 (DLTG)--V 0.344546 0.400625 + 20 (DLTG)--V 0.344546 0.400625 + 21 (PIU)--V 0.371633 0.448023 + 22 (PIU)--V 0.371633 0.448023 + 23 (DLTU)--V 0.421687 0.482605 + 24 (DLTU)--V 0.421687 0.482605 + 25 (SGG)--V 0.477952 0.591360 + 26 (PIG)--V 0.543484 0.638073 + 27 (PIG)--V 0.543484 0.638073 + 28 (SGU)--V 0.878655 1.266375 + Total kinetic energy from orbitals= 1.492427837502D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 Li(7) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Li2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Ver + sion=ES64L-G09RevD.01\State=1-SGG\HF=-14.869821\MP2=-14.8889352\MP3=-1 + 4.8954696\PUHF=-14.869821\PMP2-0=-14.8889352\MP4SDQ=-14.8982672\CCSD=- + 14.9006334\CCSD(T)=-14.9006334\RMSD=2.309e-09\PG=D*H [C*(Li1.Li1)]\\@ + + + FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, + WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... + AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, + KNOW NOT WHICH WAY TO CLEERE THEMSELVES... + BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... + AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, + FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, + FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... + LEVIATHAN + Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:12 2019. diff --git a/Ref/Molecules/g09/VDZ/Li2.xyz b/Ref/Molecules/g09/VDZ/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/Ref/Molecules/g09/VDZ/LiF.inp b/Ref/Molecules/g09/VDZ/LiF.inp new file mode 100644 index 0000000..bd03267 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/LiF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/Ref/Molecules/g09/VDZ/LiF.out b/Ref/Molecules/g09/VDZ/LiF.out new file mode 100644 index 0000000..9050ecd --- /dev/null +++ b/Ref/Molecules/g09/VDZ/LiF.out @@ -0,0 +1,1278 @@ + Entering Gaussian System, Link 0=g09 + Input=LiF.inp + Output=LiF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + F 1 LiF + Variables: + LiF 1.5636 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 19 + AtmWgt= 7.0160045 18.9984033 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.6288670 + AtZNuc= 3.0000000 9.0000000 + Leave Link 101 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.563596 + --------------------------------------------------------------------- + Stoichiometry FLi + Framework group C*V[C*(LiF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 -1.172697 + 2 9 0 0.000000 0.000000 0.390899 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 + Leave Link 202 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 5 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.216075670803 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.216075670803 + 0.1239000000D+00 0.1000000000D+01 + Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.738691890268 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 0.738691890268 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.738691890268 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 0.738691890268 + 0.1640000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 65 primitive gaussians, 30 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 9.1377746107 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -106.975901729187 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941515. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -106.869585580642 + DIIS: error= 5.71D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.869585580642 IErMin= 1 ErrMin= 5.71D-02 + ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 + IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.314 Goal= None Shift= 0.000 + GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.06D-02 MaxDP=1.18D-01 OVMax= 1.30D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -106.909870661279 Delta-E= -0.040285080637 Rises=F Damp=T + DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.909870661279 IErMin= 2 ErrMin= 1.79D-02 + ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-03 BMatP= 1.23D-01 + IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 + Coeff-Com: -0.202D+00 0.120D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.166D+00 0.117D+01 + Gap= 0.460 Goal= None Shift= 0.000 + RMSDP=1.49D-03 MaxDP=1.38D-02 DE=-4.03D-02 OVMax= 5.30D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -106.945070430466 Delta-E= -0.035199769187 Rises=F Damp=F + DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.945070430466 IErMin= 3 ErrMin= 1.15D-03 + ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 9.53D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 + Coeff-Com: -0.445D-02-0.487D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.440D-02-0.482D-01 0.105D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=1.84D-03 DE=-3.52D-02 OVMax= 2.18D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -106.945120018242 Delta-E= -0.000049587776 Rises=F Damp=F + DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.945120018242 IErMin= 4 ErrMin= 2.54D-04 + ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 5.51D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Coeff-Com: 0.608D-02-0.496D-03-0.262D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.606D-02-0.495D-03-0.261D+00 0.126D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=5.62D-05 MaxDP=4.92D-04 DE=-4.96D-05 OVMax= 9.95D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -106.945122836133 Delta-E= -0.000002817892 Rises=F Damp=F + DIIS: error= 4.43D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.945122836133 IErMin= 5 ErrMin= 4.43D-05 + ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 + Coeff: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=1.00D-04 DE=-2.82D-06 OVMax= 2.63D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -106.945122945822 Delta-E= -0.000000109689 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.945122945822 IErMin= 6 ErrMin= 6.61D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 4.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 + Coeff: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.34D-06 MaxDP=2.16D-05 DE=-1.10D-07 OVMax= 4.86D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -106.945122948788 Delta-E= -0.000000002966 Rises=F Damp=F + DIIS: error= 7.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.945122948788 IErMin= 7 ErrMin= 7.83D-07 + ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 + Coeff: 0.119D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.99D-07 MaxDP=3.00D-06 DE=-2.97D-09 OVMax= 6.61D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -106.945122948843 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.945122948843 IErMin= 8 ErrMin= 2.08D-07 + ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 1.76D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 + Coeff-Com: -0.468D+00 0.140D+01 + Coeff: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 + Coeff: -0.468D+00 0.140D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=5.62D-08 MaxDP=5.86D-07 DE=-5.44D-11 OVMax= 1.18D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -106.945122948845 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.34D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.945122948845 IErMin= 9 ErrMin= 3.34D-08 + ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 + Coeff-Com: 0.492D-01-0.387D+00 0.134D+01 + Coeff: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 + Coeff: 0.492D-01-0.387D+00 0.134D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.71D-08 MaxDP=1.87D-07 DE=-2.00D-12 OVMax= 2.59D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -106.945122948845 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.81D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -106.945122948845 IErMin=10 ErrMin= 1.81D-09 + ErrMax= 1.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-16 BMatP= 2.97D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 + Coeff-Com: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 + Coeff: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 + Coeff: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.57D-09 MaxDP=1.62D-08 DE=-2.98D-13 OVMax= 1.71D-08 + + SCF Done: E(ROHF) = -106.945122949 A.U. after 10 cycles + NFock= 10 Conv=0.16D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.73D-04 + Largest core mixing into a valence orbital is 2.30D-04 + Largest valence mixing into a core orbital is 5.73D-04 + Largest core mixing into a valence orbital is 2.30D-04 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0 + NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 + Singles contribution to E2= -0.1282984538D-17 + Leave Link 801 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33372022 + LASXX= 7805 LTotXX= 7805 LenRXX= 7805 + LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 777061 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33372022 + LASXX= 7805 LTotXX= 7805 LenRXX= 48360 + LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635 + NonZer= 52728 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 775891 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6465460842D-02 E2= -0.2855554908D-01 + alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00 + beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01 + ANorm= 0.1022801450D+01 + E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03 + Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= -0.43950007D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05. + RLE energy= -0.2065146316 + E3= 0.47225706D-02 EROMP3= -0.10714724206D+03 + E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20651411 E(Corr)= -107.15163706 + NORM(A)= 0.10227188D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05. + RLE energy= -0.2058292377 + DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03 + NORM(A)= 0.10223724D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05. + RLE energy= -0.2064033822 + DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04 + NORM(A)= 0.10226940D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05. + RLE energy= 0.5769039504 + DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04 + NORM(A)= 0.46425851D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05. + RLE energy= -0.2072641348 + DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01 + NORM(A)= 0.10232297D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05. + RLE energy= -0.2079155583 + DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01 + NORM(A)= 0.10250661D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05. + RLE energy= -0.2077416999 + DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03 + NORM(A)= 0.10251518D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05. + RLE energy= -0.2074531938 + DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04 + NORM(A)= 0.10253684D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05. + RLE energy= -0.2072830085 + DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04 + NORM(A)= 0.10255634D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05. + RLE energy= -0.2070982568 + DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04 + NORM(A)= 0.10258157D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05. + RLE energy= -0.2070978021 + DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04 + NORM(A)= 0.10258206D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05. + RLE energy= -0.2070978690 + DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07 + NORM(A)= 0.10258227D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05. + RLE energy= -0.2070981562 + DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07 + NORM(A)= 0.10258228D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05. + RLE energy= -0.2070983980 + DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08 + NORM(A)= 0.10258224D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05. + RLE energy= -0.2070984428 + DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07 + NORM(A)= 0.10258221D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05. + RLE energy= -0.2070984225 + DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09 + NORM(A)= 0.10258221D+01 + CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05 + Largest amplitude= 4.25D-02 + Time for triples= 3.90 seconds. + T4(CCSD)= -0.36128107D-02 + T5(CCSD)= 0.90866852D-03 + CCSD(T)= -0.10715492553D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 + Alpha occ. eigenvalues -- -0.46444 + Alpha virt. eigenvalues -- -0.00249 0.04971 0.04971 0.08732 0.15564 + Alpha virt. eigenvalues -- 0.19219 0.19219 0.29706 0.36554 0.36554 + Alpha virt. eigenvalues -- 0.43840 0.43840 0.54092 1.67281 1.79451 + Alpha virt. eigenvalues -- 1.79451 2.61121 4.13516 4.15946 4.15946 + Alpha virt. eigenvalues -- 4.16190 4.16190 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 + 1 1 Li 1S 0.00018 0.99729 -0.07171 0.11227 0.00000 + 2 2S 0.00114 0.01000 0.03112 -0.09792 0.00000 + 3 3S -0.00031 -0.00427 0.00077 0.06022 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.13169 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00127 -0.00758 0.04112 -0.07601 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00882 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00031 0.00341 -0.00482 0.05975 0.00000 + 10 6D 0 0.00069 -0.00131 0.01209 0.02652 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06648 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.99711 -0.00594 -0.23055 -0.01484 0.00000 + 16 2S 0.01485 0.01128 0.48318 0.04602 0.00000 + 17 3S -0.00404 0.01381 0.56437 0.03397 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.62720 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00038 -0.01012 -0.02386 0.63289 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.46222 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00045 -0.00328 -0.02666 0.49894 0.00000 + 24 6D 0 0.00003 0.00107 0.00371 -0.00939 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00815 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O V V V V + Eigenvalues -- -0.46444 -0.00249 0.04971 0.04971 0.08732 + 1 1 Li 1S 0.00000 -0.13091 0.00000 0.00000 -0.09223 + 2 2S 0.00000 -0.05440 0.00000 0.00000 0.01936 + 3 3S 0.00000 0.88774 0.00000 0.00000 0.45503 + 4 4PX 0.00000 0.00000 -0.02572 0.00000 0.00000 + 5 4PY 0.13169 0.00000 0.00000 -0.02572 0.00000 + 6 4PZ 0.00000 -0.19383 0.00000 0.00000 -0.43058 + 7 5PX 0.00000 0.00000 1.00988 0.00000 0.00000 + 8 5PY -0.00882 0.00000 0.00000 1.00988 0.00000 + 9 5PZ 0.00000 -0.41549 0.00000 0.00000 1.07944 + 10 6D 0 0.00000 0.03108 0.00000 0.00000 -0.14983 + 11 6D+1 0.00000 0.00000 -0.10167 0.00000 0.00000 + 12 6D-1 0.06648 0.00000 0.00000 -0.10167 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00590 0.00000 0.00000 0.01854 + 16 2S 0.00000 -0.01128 0.00000 0.00000 -0.05984 + 17 3S 0.00000 -0.02899 0.00000 0.00000 -0.01237 + 18 4PX 0.00000 0.00000 -0.07113 0.00000 0.00000 + 19 4PY 0.62720 0.00000 0.00000 -0.07113 0.00000 + 20 4PZ 0.00000 0.02029 0.00000 0.00000 -0.01272 + 21 5PX 0.00000 0.00000 -0.05412 0.00000 0.00000 + 22 5PY 0.46222 0.00000 0.00000 -0.05412 0.00000 + 23 5PZ 0.00000 0.02550 0.00000 0.00000 -0.08638 + 24 6D 0 0.00000 -0.00075 0.00000 0.00000 0.00012 + 25 6D+1 0.00000 0.00000 0.00012 0.00000 0.00000 + 26 6D-1 -0.00815 0.00000 0.00000 0.00012 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.15564 0.19219 0.19219 0.29706 0.36554 + 1 1 Li 1S 0.03207 0.00000 0.00000 0.02991 0.00000 + 2 2S 1.60901 0.00000 0.00000 1.10077 0.00000 + 3 3S -1.53571 0.00000 0.00000 -0.78235 0.00000 + 4 4PX 0.00000 1.23746 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 1.23746 0.00000 0.00000 + 6 4PZ -0.66650 0.00000 0.00000 0.77023 0.00000 + 7 5PX 0.00000 -0.78386 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.78386 0.00000 0.00000 + 9 5PZ 0.30231 0.00000 0.00000 -0.48644 0.00000 + 10 6D 0 0.16983 0.00000 0.00000 -0.62843 0.00000 + 11 6D+1 0.00000 -0.26872 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.26872 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.99976 + 15 2 F 1S -0.00797 0.00000 0.00000 0.02610 0.00000 + 16 2S 0.02115 0.00000 0.00000 -0.06357 0.00000 + 17 3S 0.00203 0.00000 0.00000 -0.07772 0.00000 + 18 4PX 0.00000 -0.09795 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.09795 0.00000 0.00000 + 20 4PZ 0.02033 0.00000 0.00000 0.14424 0.00000 + 21 5PX 0.00000 -0.08577 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.08577 0.00000 0.00000 + 23 5PZ 0.03129 0.00000 0.00000 0.22474 0.00000 + 24 6D 0 -0.00119 0.00000 0.00000 -0.00421 0.00000 + 25 6D+1 0.00000 -0.00406 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00406 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.36554 0.43840 0.43840 0.54092 1.67281 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.05455 0.18496 + 2 2S 0.00000 0.00000 0.00000 1.07437 0.34479 + 3 3S 0.00000 0.00000 0.00000 -0.40862 -0.25784 + 4 4PX 0.00000 0.46045 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.46045 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 1.30640 0.14678 + 7 5PX 0.00000 -0.14188 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 -0.14188 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.40378 -0.15601 + 10 6D 0 0.00000 0.00000 0.00000 1.13959 -0.14594 + 11 6D+1 0.00000 1.08956 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 1.08956 0.00000 0.00000 + 13 6D+2 0.99976 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.09240 0.00663 + 16 2S 0.00000 0.00000 0.00000 -0.05113 -0.06356 + 17 3S 0.00000 0.00000 0.00000 -1.28180 0.04499 + 18 4PX 0.00000 -0.19568 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.19568 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00748 -0.95989 + 21 5PX 0.00000 -0.43421 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.43421 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.25408 1.13117 + 24 6D 0 0.00000 0.00000 0.00000 -0.00691 0.00423 + 25 6D+1 0.00000 -0.00366 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00366 0.00000 0.00000 + 27 6D+2 0.00631 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.79451 1.79451 2.61121 4.13516 4.15946 + 1 1 Li 1S 0.00000 0.00000 -0.12911 -0.01870 0.00000 + 2 2S 0.00000 0.00000 -0.84508 -0.00005 0.00000 + 3 3S 0.00000 0.00000 0.23921 0.00239 0.00000 + 4 4PX 0.00000 -0.34599 0.00000 0.00000 0.00000 + 5 4PY -0.34599 0.00000 0.00000 0.00000 0.07693 + 6 4PZ 0.00000 0.00000 -0.96548 -0.01891 0.00000 + 7 5PX 0.00000 0.07147 0.00000 0.00000 0.00000 + 8 5PY 0.07147 0.00000 0.00000 0.00000 -0.03515 + 9 5PZ 0.00000 0.00000 0.24144 0.01544 0.00000 + 10 6D 0 0.00000 0.00000 -0.54340 0.01446 0.00000 + 11 6D+1 0.00000 -0.39985 0.00000 0.00000 0.00000 + 12 6D-1 -0.39985 0.00000 0.00000 0.00000 0.07043 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.04395 0.00075 0.00000 + 16 2S 0.00000 0.00000 -1.86488 -0.00456 0.00000 + 17 3S 0.00000 0.00000 2.66942 -0.00034 0.00000 + 18 4PX 0.00000 -0.96380 0.00000 0.00000 0.00000 + 19 4PY -0.96380 0.00000 0.00000 0.00000 0.03590 + 20 4PZ 0.00000 0.00000 0.07631 0.01478 0.00000 + 21 5PX 0.00000 1.29042 0.00000 0.00000 0.00000 + 22 5PY 1.29042 0.00000 0.00000 0.00000 -0.07373 + 23 5PZ 0.00000 0.00000 -0.28660 -0.01025 0.00000 + 24 6D 0 0.00000 0.00000 0.00437 1.00028 0.00000 + 25 6D+1 0.00000 0.01786 0.00000 0.00000 0.00000 + 26 6D-1 0.01786 0.00000 0.00000 0.00000 1.00172 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + V V V + Eigenvalues -- 4.15946 4.16190 4.16190 + 1 1 Li 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4PX 0.07693 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 + 7 5PX -0.03515 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 + 11 6D+1 0.07043 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.04124 + 14 6D-2 0.00000 -0.04124 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.00000 + 18 4PX 0.03590 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 + 21 5PX -0.07373 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 + 25 6D+1 1.00172 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 1.00059 + 28 6D-2 0.00000 1.00059 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01233 + 2 2S -0.00325 0.01066 + 3 3S 0.00245 -0.00592 0.00365 + 4 4PX 0.00000 0.00000 0.00000 0.01734 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734 + 6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116 + 9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000 + 10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000 + 16 2S -0.01823 0.01066 0.00309 0.00000 0.00000 + 17 3S -0.02289 0.01437 0.00243 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260 + 20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087 + 23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000 + 24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00753 + 7 5PX 0.00000 0.00008 + 8 5PY 0.00000 0.00000 0.00008 + 9 5PZ -0.00477 0.00000 0.00000 0.00360 + 10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085 + 11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248 + 16 2S 0.01630 0.00000 0.00000 0.00046 0.00706 + 17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770 + 18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000 + 20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651 + 21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000 + 23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291 + 24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021 + 25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00442 + 12 6D-1 0.00000 0.00442 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473 + 18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 + 21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070 + 25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.23593 + 17 3S 0.27435 0.31988 + 18 4PX 0.00000 0.00000 0.39338 + 19 4PY 0.00000 0.00000 0.00000 0.39338 + 20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122 + 21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000 + 23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644 + 24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604 + 25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21364 + 22 5PY 0.00000 0.21364 + 23 5PZ 0.00000 0.00000 0.24966 + 24 6D 0 0.00000 0.00000 -0.00479 0.00010 + 25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007 + 26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00007 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.01233 + 2 2S -0.00325 0.01066 + 3 3S 0.00245 -0.00592 0.00365 + 4 4PX 0.00000 0.00000 0.00000 0.01734 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734 + 6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116 + 9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000 + 10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000 + 16 2S -0.01823 0.01066 0.00309 0.00000 0.00000 + 17 3S -0.02289 0.01437 0.00243 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260 + 20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087 + 23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000 + 24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00753 + 7 5PX 0.00000 0.00008 + 8 5PY 0.00000 0.00000 0.00008 + 9 5PZ -0.00477 0.00000 0.00000 0.00360 + 10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085 + 11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248 + 16 2S 0.01630 0.00000 0.00000 0.00046 0.00706 + 17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770 + 18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000 + 20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651 + 21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000 + 23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291 + 24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021 + 25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00442 + 12 6D-1 0.00000 0.00442 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473 + 18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 + 21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070 + 25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.23593 + 17 3S 0.27435 0.31988 + 18 4PX 0.00000 0.00000 0.39338 + 19 4PY 0.00000 0.00000 0.00000 0.39338 + 20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122 + 21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000 + 23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644 + 24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604 + 25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.21364 + 22 5PY 0.00000 0.21364 + 23 5PZ 0.00000 0.00000 0.24966 + 24 6D 0 0.00000 0.00000 -0.00479 0.00010 + 25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007 + 26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00007 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.02465 + 2 2S -0.00085 0.02132 + 3 3S 0.00077 -0.01019 0.00729 + 4 4PX 0.00000 0.00000 0.00000 0.03468 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.03468 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.00146 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00146 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00001 -0.00029 -0.00006 0.00000 0.00000 + 16 2S -0.00034 0.00382 0.00078 0.00000 0.00000 + 17 3S -0.00287 0.01061 0.00137 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00999 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00999 + 20 4PZ -0.00177 0.00529 -0.00102 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.03758 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.03758 + 23 5PZ -0.02010 0.01921 -0.00476 0.00000 0.00000 + 24 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00006 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00006 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.01505 + 7 5PX 0.00000 0.00016 + 8 5PY 0.00000 0.00000 0.00016 + 9 5PZ -0.00597 0.00000 0.00000 0.00721 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00170 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S -0.00069 0.00000 0.00000 0.00000 -0.00034 + 16 2S 0.00885 0.00000 0.00000 0.00010 0.00476 + 17 3S 0.02106 0.00000 0.00000 -0.00029 0.00772 + 18 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000 + 20 4PZ 0.00481 0.00000 0.00000 0.00103 0.00001 + 21 5PX 0.00000 -0.00114 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.00114 0.00000 0.00000 + 23 5PZ 0.00952 0.00000 0.00000 0.00508 0.00304 + 24 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00884 + 12 6D-1 0.00000 0.00884 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09526 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04505 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04986 + 18 4PX 0.01105 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01105 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.03089 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.03089 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00004 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.47186 + 17 3S 0.43322 0.63976 + 18 4PX 0.00000 0.00000 0.78677 + 19 4PY 0.00000 0.00000 0.00000 0.78677 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80243 + 21 5PX 0.00000 0.00000 0.28431 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.28431 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31033 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.42729 + 22 5PY 0.00000 0.42729 + 23 5PZ 0.00000 0.00000 0.49933 + 24 6D 0 0.00000 0.00000 0.00000 0.00021 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00013 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99950 0.99975 0.99975 0.00000 + 2 2S 0.04892 0.02446 0.02446 0.00000 + 3 3S -0.00581 -0.00291 -0.00291 0.00000 + 4 4PX 0.08086 0.04043 0.04043 0.00000 + 5 4PY 0.08086 0.04043 0.04043 0.00000 + 6 4PZ 0.05265 0.02633 0.02633 0.00000 + 7 5PX -0.00270 -0.00135 -0.00135 0.00000 + 8 5PY -0.00270 -0.00135 -0.00135 0.00000 + 9 5PZ 0.00715 0.00357 0.00357 0.00000 + 10 6D 0 0.01691 0.00845 0.00845 0.00000 + 11 6D+1 0.05082 0.02541 0.02541 0.00000 + 12 6D-1 0.05082 0.02541 0.02541 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 F 1S 1.99899 0.99949 0.99949 0.00000 + 16 2S 0.87799 0.43900 0.43900 0.00000 + 17 3S 1.06071 0.53036 0.53036 0.00000 + 18 4PX 1.09186 0.54593 0.54593 0.00000 + 19 4PY 1.09186 0.54593 0.54593 0.00000 + 20 4PZ 1.12112 0.56056 0.56056 0.00000 + 21 5PX 0.77893 0.38946 0.38946 0.00000 + 22 5PY 0.77893 0.38946 0.38946 0.00000 + 23 5PZ 0.82165 0.41083 0.41083 0.00000 + 24 6D 0 0.00022 0.00011 0.00011 0.00000 + 25 6D+1 0.00023 0.00012 0.00012 0.00000 + 26 6D-1 0.00023 0.00012 0.00012 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.126285 0.250996 + 2 F 0.250996 9.371723 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.622719 0.000000 + 2 F -0.622719 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.622719 0.000000 + 2 F -0.622719 0.000000 + Electronic spatial extent (au): = 30.6435 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -6.4709 Tot= 6.4709 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1255 YY= -7.1255 ZZ= -0.5438 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.1939 YY= -2.1939 ZZ= 4.3877 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.1240 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.3344 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.3344 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.0803 YYYY= -7.0803 ZZZZ= -6.8546 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.3601 XXZZ= -3.6590 YYZZ= -3.6590 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.137774610674D+00 E-N=-2.763981176138D+02 KE= 1.069301505846D+02 + Symmetry A1 KE= 9.551602262522D+01 + Symmetry A2 KE= 5.656424801199D-52 + Symmetry B1 KE= 5.707063979688D+00 + Symmetry B2 KE= 5.707063979688D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.113395 37.250293 + 2 O -2.444801 3.597919 + 3 O -1.372779 3.895708 + 4 O -0.489052 3.014091 + 5 O -0.464444 2.853532 + 6 O -0.464444 2.853532 + 7 V -0.002487 0.121686 + 8 V 0.049706 0.101587 + 9 V 0.049706 0.101587 + 10 V 0.087324 0.146697 + 11 V 0.155635 0.297985 + 12 V 0.192195 0.408336 + 13 V 0.192195 0.408336 + 14 V 0.297058 0.587255 + 15 V 0.365540 0.433923 + 16 V 0.365540 0.433923 + 17 V 0.438402 0.759709 + 18 V 0.438402 0.759709 + 19 V 0.540921 1.026475 + 20 V 1.672815 4.882938 + 21 V 1.794511 4.825963 + 22 V 1.794511 4.825963 + 23 V 2.611207 5.832168 + 24 V 4.135157 5.745569 + 25 V 4.159457 5.761203 + 26 V 4.159457 5.761203 + 27 V 4.161900 5.745859 + 28 V 4.161900 5.745859 + Total kinetic energy from orbitals= 1.069301505846D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3 + =-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252 + 2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1 + F1)]\\@ + + + SUPPORT THE RIGHT TO ARM BEARS! + (ADD A CLAWS TO THE BILL OF RIGHTS) + Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:32 2019. diff --git a/Ref/Molecules/g09/VDZ/LiF.xyz b/Ref/Molecules/g09/VDZ/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/Ref/Molecules/g09/VDZ/LiH.inp b/Ref/Molecules/g09/VDZ/LiH.inp new file mode 100644 index 0000000..ce99fcb --- /dev/null +++ b/Ref/Molecules/g09/VDZ/LiH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/Ref/Molecules/g09/VDZ/LiH.out b/Ref/Molecules/g09/VDZ/LiH.out new file mode 100644 index 0000000..db88e58 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/LiH.out @@ -0,0 +1,939 @@ + Entering Gaussian System, Link 0=g09 + Input=LiH.inp + Output=LiH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + H 1 R + Variables: + R 1.61453 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 1 + AtmWgt= 7.0160045 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.7928460 + AtZNuc= 3.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.614530 + --------------------------------------------------------------------- + Stoichiometry HLi + Framework group C*V[C*(HLi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.403632 + 2 1 0 0.000000 0.000000 -1.210897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 + Leave Link 202 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.762754751051 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.762754751051 + 0.1239000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.288264253153 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.288264253153 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.288264253153 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 39 primitive gaussians, 20 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.9832780444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -8.03659501417591 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868312. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.95916214514664 + DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95916214514664 IErMin= 1 ErrMin= 2.93D-02 + ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 + IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.263 Goal= None Shift= 0.000 + GapD= 0.263 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.62D-03 MaxDP=9.83D-02 OVMax= 1.10D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -7.97033571693368 Delta-E= -0.011173571787 Rises=F Damp=T + DIIS: error= 1.51D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97033571693368 IErMin= 2 ErrMin= 1.51D-02 + ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.05D-02 + IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 + Coeff-Com: -0.118D+01 0.218D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.101D+01 0.201D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=4.73D-03 MaxDP=5.70D-02 DE=-1.12D-02 OVMax= 2.34D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.98358924588269 Delta-E= -0.013253528949 Rises=F Damp=F + DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98358924588269 IErMin= 3 ErrMin= 1.08D-03 + ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.14D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 + Coeff-Com: 0.550D+00-0.102D+01 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.545D+00-0.101D+01 0.147D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=5.41D-04 MaxDP=3.50D-03 DE=-1.33D-02 OVMax= 1.16D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.98367577643759 Delta-E= -0.000086530555 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98367577643759 IErMin= 4 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 1.01D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.270D+00 0.508D+00-0.104D+01 0.180D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.269D+00 0.507D+00-0.103D+01 0.180D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=2.17D-04 MaxDP=2.00D-03 DE=-8.65D-05 OVMax= 4.99D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.98368336598803 Delta-E= -0.000007589550 Rises=F Damp=F + DIIS: error= 5.03D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98368336598803 IErMin= 5 ErrMin= 5.03D-05 + ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01 + Coeff: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=3.29D-05 MaxDP=2.09D-04 DE=-7.59D-06 OVMax= 4.37D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.98368349482134 Delta-E= -0.000000128833 Rises=F Damp=F + DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98368349482134 IErMin= 6 ErrMin= 4.41D-06 + ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01 + Coeff: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=3.95D-06 MaxDP=2.74D-05 DE=-1.29D-07 OVMax= 6.75D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.98368349651700 Delta-E= -0.000000001696 Rises=F Damp=F + DIIS: error= 6.84D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98368349651700 IErMin= 7 ErrMin= 6.84D-07 + ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00 + Coeff-Com: 0.144D+01 + Coeff: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00 + Coeff: 0.144D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=6.73D-07 MaxDP=4.07D-06 DE=-1.70D-09 OVMax= 8.62D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.98368349654583 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 9.59D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98368349654583 IErMin= 8 ErrMin= 9.59D-08 + ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-14 BMatP= 4.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01 + Coeff-Com: -0.120D-02 0.101D+01 + Coeff: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01 + Coeff: -0.120D-02 0.101D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=5.26D-08 MaxDP=4.30D-07 DE=-2.88D-11 OVMax= 1.17D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -7.98368349654653 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.22D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98368349654653 IErMin= 9 ErrMin= 1.22D-08 + ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 8.38D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02 + Coeff-Com: 0.848D-02-0.135D+00 0.113D+01 + Coeff: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02 + Coeff: 0.848D-02-0.135D+00 0.113D+01 + Gap= 0.301 Goal= None Shift= 0.000 + RMSDP=8.82D-09 MaxDP=5.16D-08 DE=-7.03D-13 OVMax= 1.69D-07 + + SCF Done: E(ROHF) = -7.98368349655 A.U. after 9 cycles + NFock= 9 Conv=0.88D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.95D-04 + Largest core mixing into a valence orbital is 9.30D-05 + Largest valence mixing into a core orbital is 2.95D-04 + Largest core mixing into a valence orbital is 9.30D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17 + Singles contribution to E2= -0.1958638665D-17 + Leave Link 801 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33384192 + LASXX= 729 LTotXX= 729 LenRXX= 729 + LTotAB= 939 MaxLAS= 3780 LenRXY= 3780 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725405 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33384192 + LASXX= 729 LTotXX= 729 LenRXX= 729 + LTotAB= 825 MaxLAS= 3780 LenRXY= 3780 + NonZer= 4212 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 725405 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1006355349D+01 + E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01 + Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.61198082D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05. + RLE energy= -0.0221458804 + E3= -0.58338235D-02 EROMP3= -0.80119455845D+01 + E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762 + NORM(A)= 0.10061510D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05. + RLE energy= -0.0229736134 + DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03 + NORM(A)= 0.10066632D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05. + RLE energy= -0.0240418098 + DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04 + NORM(A)= 0.10074285D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05. + RLE energy= -0.0345730683 + DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04 + NORM(A)= 0.10183869D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05. + RLE energy= -0.0285772986 + DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03 + NORM(A)= 0.10115366D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05. + RLE energy= -0.0307615831 + DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03 + NORM(A)= 0.10140482D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05. + RLE energy= -0.0307355991 + DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04 + NORM(A)= 0.10139933D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05. + RLE energy= -0.0307338098 + DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05 + NORM(A)= 0.10139901D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05. + RLE energy= -0.0307353718 + DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07 + NORM(A)= 0.10139938D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05. + RLE energy= -0.0307353918 + DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07 + NORM(A)= 0.10139939D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05. + RLE energy= -0.0307353810 + DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08 + NORM(A)= 0.10139938D+01 + CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05 + Largest amplitude= 5.38D-02 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.80144188869D+01 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -2.45201 -0.29939 + Alpha virt. eigenvalues -- 0.00132 0.04258 0.04258 0.10060 0.15225 + Alpha virt. eigenvalues -- 0.17808 0.17808 0.28449 0.36319 0.36319 + Alpha virt. eigenvalues -- 0.36640 0.36640 0.58117 0.92055 1.78276 + Alpha virt. eigenvalues -- 1.78276 1.95293 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O V V V + Eigenvalues -- -2.45201 -0.29939 0.00132 0.04258 0.04258 + 1 1 Li 1S 0.99822 -0.11327 -0.10951 0.00000 0.00000 + 2 2S 0.00286 0.28977 -0.05392 0.00000 0.00000 + 3 3S -0.00474 0.11161 0.81924 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.08337 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.08337 + 6 4PZ 0.01373 -0.27394 0.20454 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.94381 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.94381 + 9 5PZ -0.00275 -0.01017 0.49134 0.00000 0.00000 + 10 6D 0 -0.00472 0.05551 0.03507 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.05310 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.05310 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00348 0.39258 -0.06855 0.00000 0.00000 + 16 2S 0.01257 0.25063 -0.09326 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00747 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00747 + 19 3PZ 0.00174 0.01277 -0.00069 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.10060 0.15225 0.17808 0.17808 0.28449 + 1 1 Li 1S 0.02369 0.00040 0.00000 0.00000 0.02495 + 2 2S -0.04104 -1.53619 0.00000 0.00000 0.97910 + 3 3S -0.69381 1.61320 0.00000 0.00000 -0.43576 + 4 4PX 0.00000 0.00000 0.00000 1.26904 0.00000 + 5 4PY 0.00000 0.00000 1.26904 0.00000 0.00000 + 6 4PZ -0.34100 -0.77157 0.00000 0.00000 -0.80971 + 7 5PX 0.00000 0.00000 0.00000 -0.86749 0.00000 + 8 5PY 0.00000 0.00000 -0.86749 0.00000 0.00000 + 9 5PZ 1.11573 0.29175 0.00000 0.00000 0.26457 + 10 6D 0 -0.04808 -0.01399 0.00000 0.00000 -0.61436 + 11 6D+1 0.00000 0.00000 0.00000 0.12077 0.00000 + 12 6D-1 0.00000 0.00000 0.12077 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.09609 0.01554 0.00000 0.00000 -0.09758 + 16 2S 0.59008 -0.32315 0.00000 0.00000 -0.52940 + 17 3PX 0.00000 0.00000 0.00000 0.01055 0.00000 + 18 3PY 0.00000 0.00000 0.01055 0.00000 0.00000 + 19 3PZ 0.00682 -0.00626 0.00000 0.00000 0.00893 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.36319 0.36319 0.36640 0.36640 0.58117 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.25910 + 2 2S 0.00000 0.00000 0.00000 0.00000 -2.17666 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.07112 + 4 4PX 0.00000 -0.15573 0.00000 0.00000 0.00000 + 5 4PY -0.15573 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 2.30700 + 7 5PX 0.00000 0.05471 0.00000 0.00000 0.00000 + 8 5PY 0.05471 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.03249 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.56956 + 11 6D+1 0.00000 0.99244 0.00000 0.00000 0.00000 + 12 6D-1 0.99244 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07873 + 16 2S 0.00000 0.00000 0.00000 0.00000 3.66169 + 17 3PX 0.00000 0.00250 0.00000 0.00000 0.00000 + 18 3PY 0.00250 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01559 + 16 17 18 19 + V V V V + Eigenvalues -- 0.92055 1.78276 1.78276 1.95293 + 1 1 Li 1S 0.08174 0.00000 0.00000 -0.18732 + 2 2S -0.12136 0.00000 0.00000 -1.38409 + 3 3S 0.28491 0.00000 0.00000 0.10400 + 4 4PX 0.00000 -0.19416 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.19416 0.00000 + 6 4PZ 0.30334 0.00000 0.00000 1.39880 + 7 5PX 0.00000 0.05292 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.05292 0.00000 + 9 5PZ -0.29163 0.00000 0.00000 -0.10988 + 10 6D 0 -0.43869 0.00000 0.00000 -0.68031 + 11 6D+1 0.00000 0.29846 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.29846 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 1.43733 0.00000 0.00000 -0.05844 + 16 2S -1.10402 0.00000 0.00000 1.95586 + 17 3PX 0.00000 1.05599 0.00000 0.00000 + 18 3PY 0.00000 0.00000 1.05599 0.00000 + 19 3PZ 0.03948 0.00000 0.00000 1.15758 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.00927 + 2 2S -0.02996 0.08398 + 3 3S -0.01738 0.03233 0.01248 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000 + 10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000 + 16 2S -0.01584 0.07266 0.02791 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.07523 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00275 0.00000 0.00000 0.00011 + 10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178 + 16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09843 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502 + 16 17 18 19 + 16 2S 0.06297 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00322 0.00000 0.00000 0.00017 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.00927 + 2 2S -0.02996 0.08398 + 3 3S -0.01738 0.03233 0.01248 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000 + 10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000 + 16 2S -0.01584 0.07266 0.02791 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.07523 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00275 0.00000 0.00000 0.00011 + 10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178 + 16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.09843 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502 + 16 17 18 19 + 16 2S 0.06297 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00322 0.00000 0.00000 0.00017 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.01853 + 2 2S -0.00781 0.16795 + 3 3S -0.00549 0.05568 0.02496 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00299 0.06851 0.02000 0.00000 0.00000 + 16 2S -0.00479 0.09032 0.03108 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00003 0.00074 0.00010 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.15046 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00344 0.00000 0.00000 0.00022 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00621 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.09351 0.00000 0.00000 0.00153 0.02033 + 16 2S 0.08643 0.00000 0.00000 0.00216 0.01025 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00073 0.00000 0.00000 -0.00001 -0.00001 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.30827 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.13483 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.12594 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00033 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99747 0.99874 0.99874 0.00000 + 2 2S 0.37539 0.18769 0.18769 0.00000 + 3 3S 0.12633 0.06316 0.06316 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.33457 0.16729 0.16729 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00735 0.00368 0.00368 0.00000 + 10 6D 0 0.03678 0.01839 0.01839 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.64398 0.32199 0.32199 0.00000 + 16 2S 0.47622 0.23811 0.23811 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00191 0.00096 0.00096 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.459978 0.417912 + 2 H 0.417912 0.704198 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.122110 0.000000 + 2 H -0.122110 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + Electronic spatial extent (au): = 20.3401 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 5.9765 Tot= 5.9765 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.5236 YY= -5.5236 ZZ= -6.9207 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4657 YY= 0.4657 ZZ= -0.9314 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9786 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.3129 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.3129 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -13.3628 YYYY= -13.3628 ZZZZ= -32.6348 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.4543 XXZZ= -7.6237 YYZZ= -7.6237 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.832780444388D-01 E-N=-2.040675930228D+01 KE= 7.975630312462D+00 + Symmetry A1 KE= 7.975630312462D+00 + Symmetry A2 KE=-8.523332719593D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -2.452010 3.607080 + 2 O -0.299387 0.380736 + 3 V 0.001316 0.112983 + 4 V 0.042578 0.065683 + 5 V 0.042578 0.065683 + 6 V 0.100603 0.144529 + 7 V 0.152245 0.300029 + 8 V 0.178083 0.327465 + 9 V 0.178083 0.327465 + 10 V 0.284494 0.420173 + 11 V 0.363192 0.431606 + 12 V 0.363192 0.431606 + 13 V 0.366399 0.433650 + 14 V 0.366399 0.433650 + 15 V 0.581171 0.736418 + 16 V 0.920547 1.512673 + 17 V 1.782756 1.964067 + 18 V 1.782756 1.964067 + 19 V 1.952930 2.200691 + Total kinetic energy from orbitals= 7.975630312462D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8. + 0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014 + 4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@ + + + The chemist is a guest at the physicist's table and + frequently dines well. + -- Richard Bersohn + Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019. diff --git a/Ref/Molecules/g09/VDZ/LiH.xyz b/Ref/Molecules/g09/VDZ/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/Ref/Molecules/g09/VDZ/N2.inp b/Ref/Molecules/g09/VDZ/N2.inp new file mode 100644 index 0000000..1c62fa4 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/N2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/Ref/Molecules/g09/VDZ/N2.out b/Ref/Molecules/g09/VDZ/N2.out new file mode 100644 index 0000000..18a16fa --- /dev/null +++ b/Ref/Molecules/g09/VDZ/N2.out @@ -0,0 +1,1223 @@ + Entering Gaussian System, Link 0=g09 + Input=N2.inp + Output=N2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39967.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39968. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:00:37 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 NN + Variables: + NN 1.09879 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 14 + AtmWgt= 14.0030740 14.0030740 + NucSpn= 2 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 + NMagM= 0.4037610 0.4037610 + AtZNuc= 7.0000000 7.0000000 + Leave Link 101 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.098792 + --------------------------------------------------------------------- + Stoichiometry N2 + Framework group D*H[C*(N.N)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.549396 + 2 7 0 0.000000 0.000000 -0.549396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 + Leave Link 202 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.5983588710 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 8.73D-03 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -108.911666850921 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942495. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -108.935241325810 + DIIS: error= 4.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -108.935241325810 IErMin= 1 ErrMin= 4.56D-02 + ErrMax= 4.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02 + IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.795 Goal= None Shift= 0.000 + GapD= 0.795 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.01D-03 MaxDP=2.66D-02 OVMax= 4.01D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -108.953285511351 Delta-E= -0.018044185541 Rises=F Damp=F + DIIS: error= 5.71D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -108.953285511351 IErMin= 2 ErrMin= 5.71D-03 + ErrMax= 5.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 4.06D-02 + IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-02 + Coeff-Com: -0.426D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.401D-01 0.104D+01 + Gap= 0.784 Goal= None Shift= 0.000 + RMSDP=1.05D-03 MaxDP=1.17D-02 DE=-1.80D-02 OVMax= 8.55D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -108.953929924649 Delta-E= -0.000644413298 Rises=F Damp=F + DIIS: error= 1.66D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -108.953929924649 IErMin= 3 ErrMin= 1.66D-03 + ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.70D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 + Coeff-Com: -0.137D-01 0.827D-01 0.931D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.134D-01 0.813D-01 0.932D+00 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=1.78D-04 MaxDP=1.24D-03 DE=-6.44D-04 OVMax= 2.14D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -108.953971978895 Delta-E= -0.000042054246 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -108.953971978895 IErMin= 4 ErrMin= 3.38D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.31D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 + Coeff-Com: 0.369D-02-0.576D-01-0.158D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.368D-02-0.574D-01-0.157D+00 0.121D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=7.25D-05 MaxDP=5.53D-04 DE=-4.21D-05 OVMax= 5.65D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -108.953974607215 Delta-E= -0.000002628320 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -108.953974607215 IErMin= 5 ErrMin= 2.40D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 1.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01 + Coeff: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=5.44D-06 MaxDP=4.75D-05 DE=-2.63D-06 OVMax= 3.32D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -108.953974618258 Delta-E= -0.000000011043 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -108.953974618258 IErMin= 6 ErrMin= 4.30D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01 + Coeff: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=1.29D-05 DE=-1.10D-08 OVMax= 1.05D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -108.953974618718 Delta-E= -0.000000000460 Rises=F Damp=F + DIIS: error= 3.94D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -108.953974618718 IErMin= 7 ErrMin= 3.94D-07 + ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00 + Coeff: 0.123D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=9.34D-08 MaxDP=7.89D-07 DE=-4.60D-10 OVMax= 8.20D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -108.953974618721 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.57D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -108.953974618721 IErMin= 8 ErrMin= 2.57D-08 + ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01 + Coeff-Com: -0.185D+00 0.116D+01 + Coeff: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01 + Coeff: -0.185D+00 0.116D+01 + Gap= 0.783 Goal= None Shift= 0.000 + RMSDP=6.11D-09 MaxDP=3.67D-08 DE=-3.07D-12 OVMax= 4.41D-08 + + SCF Done: E(ROHF) = -108.953974619 A.U. after 8 cycles + NFock= 8 Conv=0.61D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.087078528021D+02 PE=-3.028994378487D+02 EE= 6.163925155688D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 7.00D-05 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 7.00D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.3767242052D-16 + Leave Link 801 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33371258 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 36660 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1488941 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33371258 + LASXX= 4769 LTotXX= 4769 LenRXX= 8489 + LTotAB= 3720 MaxLAS= 36660 LenRXY= 0 + NonZer= 13258 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1486941 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1430930004D-01 E2= -0.4094208792D-01 + alpha-beta T2 = 0.7880981635D-01 E2= -0.2247419825D+00 + beta-beta T2 = 0.1430930004D-01 E2= -0.4094208792D-01 + ANorm= 0.1052344248D+01 + E2 = -0.3066261583D+00 EUMP2 = -0.10926060077703D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10895397462D+03 E(PMP2)= -0.10926060078D+03 + Leave Link 804 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.14089300D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1432809D-02 conv= 1.00D-05. + RLE energy= -0.3007686783 + E3= 0.45626246D-02 EROMP3= -0.10925603815D+03 + E4(SDQ)= -0.87775873D-02 ROMP4(SDQ)= -0.10926481574D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30065460 E(Corr)= -109.25462922 + NORM(A)= 0.10499792D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7169672D-01 conv= 1.00D-05. + RLE energy= -0.2998997979 + DE(Corr)= -0.29582987 E(CORR)= -109.24980449 Delta= 4.82D-03 + NORM(A)= 0.10494542D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.1032182D-01 conv= 1.00D-05. + RLE energy= -0.3058194965 + DE(Corr)= -0.29794963 E(CORR)= -109.25192425 Delta=-2.12D-03 + NORM(A)= 0.10525079D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2819859D-01 conv= 1.00D-05. + RLE energy= -0.3100021651 + DE(Corr)= -0.30457531 E(CORR)= -109.25854993 Delta=-6.63D-03 + NORM(A)= 0.10570364D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2902896D-02 conv= 1.00D-05. + RLE energy= -0.3093178207 + DE(Corr)= -0.31059868 E(CORR)= -109.26457330 Delta=-6.02D-03 + NORM(A)= 0.10561524D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3022452D-02 conv= 1.00D-05. + RLE energy= -0.3094571524 + DE(Corr)= -0.30902176 E(CORR)= -109.26299638 Delta= 1.58D-03 + NORM(A)= 0.10564599D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.0541874D-04 conv= 1.00D-05. + RLE energy= -0.3095091671 + DE(Corr)= -0.30951323 E(CORR)= -109.26348785 Delta=-4.91D-04 + NORM(A)= 0.10564849D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3522807D-04 conv= 1.00D-05. + RLE energy= -0.3095089473 + DE(Corr)= -0.30950904 E(CORR)= -109.26348365 Delta= 4.19D-06 + NORM(A)= 0.10564851D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2211924D-05 conv= 1.00D-05. + RLE energy= -0.3095092674 + DE(Corr)= -0.30950925 E(CORR)= -109.26348387 Delta=-2.14D-07 + NORM(A)= 0.10564852D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2781681D-06 conv= 1.00D-05. + RLE energy= -0.3095092616 + DE(Corr)= -0.30950923 E(CORR)= -109.26348385 Delta= 2.09D-08 + NORM(A)= 0.10564852D+01 + CI/CC converged in 10 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.28D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 9 9 -0.104217D+00 + ABAB 6 6 8 8 -0.104217D+00 + Largest amplitude= 1.04D-01 + Time for triples= 6.26 seconds. + T4(CCSD)= -0.12572068D-01 + T5(CCSD)= 0.58326080D-03 + CCSD(T)= -0.10927547265D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 10.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613 + Alpha occ. eigenvalues -- -0.60769 -0.60769 + Alpha virt. eigenvalues -- 0.17507 0.17507 0.59428 0.82050 0.87253 + Alpha virt. eigenvalues -- 0.87253 0.99211 1.05079 1.05079 1.14270 + Alpha virt. eigenvalues -- 1.64208 1.75775 1.75775 1.88092 1.88092 + Alpha virt. eigenvalues -- 2.29822 2.29822 2.87323 2.99522 2.99522 + Alpha virt. eigenvalues -- 3.28135 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613 + 1 1 N 1S 0.70491 0.70543 -0.15745 -0.14251 -0.05426 + 2 2S 0.01032 0.01161 0.33292 0.32662 0.09566 + 3 3S -0.00160 -0.00459 0.19434 0.42195 0.33041 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00137 -0.00236 -0.21756 0.21572 0.45429 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00058 0.00138 -0.03632 0.11398 0.21341 + 10 6D 0 0.00040 0.00121 0.02852 -0.01341 -0.02498 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.70491 -0.70543 -0.15745 0.14251 -0.05426 + 16 2S 0.01032 -0.01161 0.33292 -0.32662 0.09566 + 17 3S -0.00160 0.00459 0.19434 -0.42195 0.33041 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00137 -0.00236 0.21756 0.21572 -0.45429 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00058 0.00138 0.03632 0.11398 -0.21341 + 24 6D 0 0.00040 -0.00121 0.02852 0.01341 -0.02498 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- -0.60769 -0.60769 0.17507 0.17507 0.59428 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.10592 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.16786 + 3 3S 0.00000 0.00000 0.00000 0.00000 3.92943 + 4 4PX 0.42635 0.00000 0.42789 0.00000 0.00000 + 5 4PY 0.00000 0.42635 0.00000 0.42789 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131 + 7 5PX 0.25717 0.00000 0.67648 0.00000 0.00000 + 8 5PY 0.00000 0.25717 0.00000 0.67648 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.05363 + 11 6D+1 -0.04751 0.00000 0.01297 0.00000 0.00000 + 12 6D-1 0.00000 -0.04751 0.00000 0.01297 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.10592 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16786 + 17 3S 0.00000 0.00000 0.00000 0.00000 -3.92943 + 18 4PX 0.42635 0.00000 -0.42789 0.00000 0.00000 + 19 4PY 0.00000 0.42635 0.00000 -0.42789 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131 + 21 5PX 0.25717 0.00000 -0.67648 0.00000 0.00000 + 22 5PY 0.00000 0.25717 0.00000 -0.67648 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.05363 + 25 6D+1 0.04751 0.00000 0.01297 0.00000 0.00000 + 26 6D-1 0.00000 0.04751 0.00000 0.01297 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 0.82050 0.87253 0.87253 0.99211 1.05079 + 1 1 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000 + 2 2S 0.30262 0.00000 0.00000 1.04132 0.00000 + 3 3S -0.00243 0.00000 0.00000 -0.93367 0.00000 + 4 4PX 0.00000 0.64263 0.00000 0.00000 -0.73259 + 5 4PY 0.00000 0.00000 0.64263 0.00000 0.00000 + 6 4PZ -0.46064 0.00000 0.00000 0.26873 0.00000 + 7 5PX 0.00000 -0.61994 0.00000 0.00000 1.15662 + 8 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000 + 9 5PZ 0.94525 0.00000 0.00000 -0.18137 0.00000 + 10 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000 + 11 6D+1 0.00000 -0.10340 0.00000 0.00000 -0.06834 + 12 6D-1 0.00000 0.00000 -0.10340 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000 + 16 2S 0.30262 0.00000 0.00000 1.04132 0.00000 + 17 3S -0.00243 0.00000 0.00000 -0.93367 0.00000 + 18 4PX 0.00000 0.64263 0.00000 0.00000 0.73259 + 19 4PY 0.00000 0.00000 0.64263 0.00000 0.00000 + 20 4PZ 0.46064 0.00000 0.00000 -0.26873 0.00000 + 21 5PX 0.00000 -0.61994 0.00000 0.00000 -1.15662 + 22 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000 + 23 5PZ -0.94525 0.00000 0.00000 0.18137 0.00000 + 24 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000 + 25 6D+1 0.00000 0.10340 0.00000 0.00000 -0.06834 + 26 6D-1 0.00000 0.00000 0.10340 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 1.05079 1.14270 1.64208 1.75775 1.75775 + 1 1 N 1S 0.00000 0.04388 -0.00423 0.00000 0.00000 + 2 2S 0.00000 0.22555 -1.44316 0.00000 0.00000 + 3 3S 0.00000 -0.63148 6.08031 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.73259 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 1.15662 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000 + 10 6D 0 0.00000 0.23020 0.21621 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321 + 15 2 N 1S 0.00000 -0.04388 0.00423 0.00000 0.00000 + 16 2S 0.00000 -0.22555 1.44316 0.00000 0.00000 + 17 3S 0.00000 0.63148 -6.08031 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.73259 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY -1.15662 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000 + 24 6D 0 0.00000 -0.23020 -0.21621 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321 + 21 22 23 24 25 + (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 1.88092 1.88092 2.29822 2.29822 2.87323 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.73059 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.32881 + 4 4PX 0.00000 0.28894 0.00000 0.00000 0.00000 + 5 4PY 0.28894 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.36633 + 7 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000 + 8 5PY -0.06879 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.54943 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441 + 11 6D+1 0.00000 0.59537 0.00000 0.00000 0.00000 + 12 6D-1 0.59537 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.77701 0.00000 + 14 6D-2 0.00000 0.00000 0.77701 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.73059 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.32881 + 18 4PX 0.00000 0.28894 0.00000 0.00000 0.00000 + 19 4PY 0.28894 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.36633 + 21 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000 + 22 5PY -0.06879 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.54943 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441 + 25 6D+1 0.00000 -0.59537 0.00000 0.00000 0.00000 + 26 6D-1 -0.59537 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 -0.77701 0.00000 + 28 6D-2 0.00000 0.00000 -0.77701 0.00000 0.00000 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 2.99522 2.99522 3.28135 + 1 1 N 1S 0.00000 0.00000 -0.03537 + 2 2S 0.00000 0.00000 0.47896 + 3 3S 0.00000 0.00000 3.21791 + 4 4PX -0.24184 0.00000 0.00000 + 5 4PY 0.00000 -0.24184 0.00000 + 6 4PZ 0.00000 0.00000 -1.06966 + 7 5PX -0.46300 0.00000 0.00000 + 8 5PY 0.00000 -0.46300 0.00000 + 9 5PZ 0.00000 0.00000 -1.63265 + 10 6D 0 0.00000 0.00000 1.19994 + 11 6D+1 1.10250 0.00000 0.00000 + 12 6D-1 0.00000 1.10250 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.03537 + 16 2S 0.00000 0.00000 -0.47896 + 17 3S 0.00000 0.00000 -3.21791 + 18 4PX 0.24184 0.00000 0.00000 + 19 4PY 0.00000 0.24184 0.00000 + 20 4PZ 0.00000 0.00000 -1.06966 + 21 5PX 0.46300 0.00000 0.00000 + 22 5PY 0.00000 0.46300 0.00000 + 23 5PZ 0.00000 0.00000 -1.63265 + 24 6D 0 0.00000 0.00000 -1.19994 + 25 6D+1 1.10250 0.00000 0.00000 + 26 6D-1 0.00000 1.10250 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04257 + 2 2S -0.08869 0.22691 + 3 3S -0.11303 0.23405 0.32500 + 4 4PX 0.00000 0.00000 0.00000 0.18178 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000 + 10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00670 -0.01197 0.01372 0.00000 0.00000 + 16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000 + 17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000 + 24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.30025 + 7 5PX 0.00000 0.06613 + 8 5PY 0.00000 0.00000 0.06613 + 9 5PZ 0.12944 0.00000 0.00000 0.05986 + 10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162 + 11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562 + 16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148 + 17 3S 0.01678 0.00000 0.00000 0.01536 0.00295 + 18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000 + 20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466 + 21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000 + 23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484 + 24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126 + 25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00226 + 12 6D-1 0.00000 0.00226 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303 + 18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377 + 21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009 + 25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22691 + 17 3S 0.23405 0.32500 + 18 4PX 0.00000 0.00000 0.18178 + 19 4PY 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025 + 21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000 + 23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944 + 24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045 + 25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.06613 + 22 5PY 0.00000 0.06613 + 23 5PZ 0.00000 0.00000 0.05986 + 24 6D 0 0.00000 0.00000 0.00789 0.00162 + 25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226 + 26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00226 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04257 + 2 2S -0.08869 0.22691 + 3 3S -0.11303 0.23405 0.32500 + 4 4PX 0.00000 0.00000 0.00000 0.18178 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000 + 10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00670 -0.01197 0.01372 0.00000 0.00000 + 16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000 + 17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000 + 24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.30025 + 7 5PX 0.00000 0.06613 + 8 5PY 0.00000 0.00000 0.06613 + 9 5PZ 0.12944 0.00000 0.00000 0.05986 + 10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162 + 11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562 + 16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148 + 17 3S 0.01678 0.00000 0.00000 0.01536 0.00295 + 18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000 + 20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466 + 21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000 + 23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484 + 24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126 + 25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00226 + 12 6D-1 0.00000 0.00226 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303 + 18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377 + 21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009 + 25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.22691 + 17 3S 0.23405 0.32500 + 18 4PX 0.00000 0.00000 0.18178 + 19 4PY 0.00000 0.00000 0.00000 0.18178 + 20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025 + 21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000 + 23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944 + 24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045 + 25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.06613 + 22 5PY 0.00000 0.06613 + 23 5PZ 0.00000 0.00000 0.05986 + 24 6D 0 0.00000 0.00000 0.00789 0.00162 + 25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226 + 26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00226 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08514 + 2 2S -0.03839 0.45382 + 3 3S -0.04108 0.37226 0.65000 + 4 4PX 0.00000 0.00000 0.00000 0.36355 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36355 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.11450 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11450 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00059 0.00196 0.00000 0.00000 + 16 2S -0.00059 0.00598 -0.03168 0.00000 0.00000 + 17 3S 0.00196 -0.03168 -0.03834 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.04442 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04442 + 20 4PZ -0.00401 0.05861 -0.00814 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.05383 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.05383 + 23 5PZ -0.00264 0.03286 -0.01876 0.00000 0.00000 + 24 6D 0 -0.00132 0.00786 0.00078 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01148 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01148 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.60050 + 7 5PX 0.00000 0.13227 + 8 5PY 0.00000 0.00000 0.13227 + 9 5PZ 0.13517 0.00000 0.00000 0.11972 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00324 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S -0.00401 0.00000 0.00000 -0.00264 -0.00132 + 16 2S 0.05861 0.00000 0.00000 0.03286 0.00786 + 17 3S -0.00814 0.00000 0.00000 -0.01876 0.00078 + 18 4PX 0.00000 0.05383 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.05383 0.00000 0.00000 + 20 4PZ 0.14086 0.00000 0.00000 0.02000 0.00843 + 21 5PX 0.00000 0.08258 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08258 0.00000 0.00000 + 23 5PZ 0.02000 0.00000 0.00000 -0.00245 -0.00065 + 24 6D 0 0.00843 0.00000 0.00000 -0.00065 0.00019 + 25 6D+1 0.00000 0.00554 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00554 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00451 + 12 6D-1 0.00000 0.00451 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08514 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03839 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04108 + 18 4PX 0.01148 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01148 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00554 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00554 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00196 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00196 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.45382 + 17 3S 0.37226 0.65000 + 18 4PX 0.00000 0.00000 0.36355 + 19 4PY 0.00000 0.00000 0.00000 0.36355 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.60050 + 21 5PX 0.00000 0.00000 0.11450 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11450 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13517 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.13227 + 22 5PY 0.00000 0.13227 + 23 5PZ 0.00000 0.00000 0.11972 + 24 6D 0 0.00000 0.00000 0.00000 0.00324 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00451 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00451 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99906 0.99953 0.99953 0.00000 + 2 2S 0.86073 0.43036 0.43036 0.00000 + 3 3S 0.88700 0.44350 0.44350 0.00000 + 4 4PX 0.58779 0.29389 0.29389 0.00000 + 5 4PY 0.58779 0.29389 0.29389 0.00000 + 6 4PZ 0.95143 0.47571 0.47571 0.00000 + 7 5PX 0.38872 0.19436 0.19436 0.00000 + 8 5PY 0.38872 0.19436 0.19436 0.00000 + 9 5PZ 0.28325 0.14163 0.14163 0.00000 + 10 6D 0 0.01853 0.00926 0.00926 0.00000 + 11 6D+1 0.02349 0.01175 0.01175 0.00000 + 12 6D-1 0.02349 0.01175 0.01175 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 1.99906 0.99953 0.99953 0.00000 + 16 2S 0.86073 0.43036 0.43036 0.00000 + 17 3S 0.88700 0.44350 0.44350 0.00000 + 18 4PX 0.58779 0.29389 0.29389 0.00000 + 19 4PY 0.58779 0.29389 0.29389 0.00000 + 20 4PZ 0.95143 0.47571 0.47571 0.00000 + 21 5PX 0.38872 0.19436 0.19436 0.00000 + 22 5PY 0.38872 0.19436 0.19436 0.00000 + 23 5PZ 0.28325 0.14163 0.14163 0.00000 + 24 6D 0 0.01853 0.00926 0.00926 0.00000 + 25 6D+1 0.02349 0.01175 0.01175 0.00000 + 26 6D-1 0.02349 0.01175 0.01175 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.227000 0.773000 + 2 N 0.773000 6.227000 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 38.8425 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.1447 YY= -10.1447 ZZ= -11.6582 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5045 YY= 0.5045 ZZ= -1.0090 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.0859 YYYY= -8.0859 ZZZZ= -30.4873 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6953 XXZZ= -5.9874 YYZZ= -5.9874 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.359835887100D+01 E-N=-3.028994379292D+02 KE= 1.087078528021D+02 + Symmetry AG KE= 5.336840656130D+01 + Symmetry B1G KE= 1.359353751919D-34 + Symmetry B2G KE= 4.505998303399D-32 + Symmetry B3G KE= 3.357108814627D-32 + Symmetry AU KE= 5.143813119983D-34 + Symmetry B1U KE= 4.886833426907D+01 + Symmetry B2U KE= 3.235555985858D+00 + Symmetry B3U KE= 3.235555985858D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -15.686785 22.117202 + 2 (SGU)--O -15.683404 22.146064 + 3 (SGG)--O -1.470388 2.542075 + 4 (SGU)--O -0.774458 2.288103 + 5 (SGG)--O -0.626131 2.024926 + 6 (PIU)--O -0.607687 1.617778 + 7 (PIU)--O -0.607687 1.617778 + 8 (PIG)--V 0.175068 1.770542 + 9 (PIG)--V 0.175068 1.770542 + 10 (SGU)--V 0.594281 1.531487 + 11 (SGG)--V 0.820497 1.736233 + 12 (PIU)--V 0.872530 2.484362 + 13 (PIU)--V 0.872530 2.484362 + 14 (SGG)--V 0.992112 2.822027 + 15 (PIG)--V 1.050787 3.075868 + 16 (PIG)--V 1.050787 3.075868 + 17 (SGU)--V 1.142702 3.812122 + 18 (SGU)--V 1.642082 3.474745 + 19 (DLTG)--V 1.757754 2.648502 + 20 (DLTG)--V 1.757754 2.648502 + 21 (PIU)--V 1.880920 3.088124 + 22 (PIU)--V 1.880920 3.088124 + 23 (DLTU)--V 2.298223 3.158054 + 24 (DLTU)--V 2.298223 3.158054 + 25 (SGG)--V 2.873235 4.100948 + 26 (PIG)--V 2.995224 4.024167 + 27 (PIG)--V 2.995224 4.024167 + 28 (SGU)--V 3.281351 6.231394 + Total kinetic energy from orbitals= 1.087078528021D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N2\LOOS\26-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version + =ES64L-G09RevD.01\State=1-SGG\HF=-108.9539746\MP2=-109.2606008\MP3=-10 + 9.2560382\PUHF=-108.9539746\PMP2-0=-109.2606008\MP4SDQ=-109.2648157\CC + SD=-109.2634838\CCSD(T)=-109.2754727\RMSD=6.105e-09\PG=D*H [C*(N1.N1)] + \\@ + + + A true friend is someone who is there for + you when he'd rather be anywhere else. + -- Len Wein + Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:00 2019. diff --git a/Ref/Molecules/g09/VDZ/N2.xyz b/Ref/Molecules/g09/VDZ/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/Ref/Molecules/g09/VDZ/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/Ref/Molecules/g09/N2H4.inp b/Ref/Molecules/g09/VDZ/N2H4.inp similarity index 85% rename from Ref/Molecules/g09/N2H4.inp rename to Ref/Molecules/g09/VDZ/N2H4.inp index 253e0ba..3390985 100644 --- a/Ref/Molecules/g09/N2H4.inp +++ b/Ref/Molecules/g09/VDZ/N2H4.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/N2H4.out b/Ref/Molecules/g09/VDZ/N2H4.out new file mode 100644 index 0000000..a62e1ff --- /dev/null +++ b/Ref/Molecules/g09/VDZ/N2H4.out @@ -0,0 +1,2226 @@ + Entering Gaussian System, Link 0=g09 + Input=N2H4.inp + Output=N2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39969.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39970. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 AA + H 1 AH4 2 H4AA + H 1 AH5 2 H5AA 3 H4AH5 1 + H 2 AH4 1 H4AA 3 H4AAH7 0 + H 2 AH5 1 H5AA 5 H4AH5 1 + Variables: + AA 1.43688 + AH4 1.01893 + AH5 1.01495 + H4AA 111.61362 + H5AA 106.79854 + H4AH5 106.6473 + H4AAH7 27.66512 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 14 14 1 1 1 1 + AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.436877 + 3 1 0 0.947289 0.000000 -0.375319 + 4 1 0 -0.428970 0.871819 -0.293328 + 5 1 0 0.838991 0.439829 1.812196 + 6 1 0 0.024859 -0.971321 1.730205 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436877 0.000000 + 3 H 1.018931 2.044849 0.000000 + 4 H 1.014950 1.984362 1.631220 0.000000 + 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 + 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 + 6 + 6 H 0.000000 + Stoichiometry H4N2 + Framework group C2[X(H4N2)] + Deg. of freedom 7 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.718439 -0.079081 + 2 7 0 0.000000 -0.718439 -0.079081 + 3 1 0 0.226483 1.093757 0.840735 + 4 1 0 -0.949095 1.011767 -0.287171 + 5 1 0 -0.226483 -1.093757 0.840735 + 6 1 0 0.949095 -1.011767 -0.287171 + --------------------------------------------------------------------- + Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 + Leave Link 202 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 -1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 -1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom H3 Shell 13 S 3 bf 29 - 29 0.427990445146 2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 14 S 1 bf 30 - 30 0.427990445146 2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 15 P 1 bf 31 - 33 0.427990445146 2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 16 S 3 bf 34 - 34 -1.793529597451 1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 17 S 1 bf 35 - 35 -1.793529597451 1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 18 P 1 bf 36 - 38 -1.793529597451 1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 19 S 3 bf 39 - 39 -0.427990445146 -2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 20 S 1 bf 40 - 40 -0.427990445146 -2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 21 P 1 bf 41 - 43 -0.427990445146 -2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 22 S 3 bf 44 - 44 1.793529597451 -1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 23 S 1 bf 45 - 45 1.793529597451 -1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 24 P 1 bf 46 - 48 1.793529597451 -1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + There are 25 symmetry adapted cartesian basis functions of A symmetry. + There are 25 symmetry adapted cartesian basis functions of B symmetry. + There are 24 symmetry adapted basis functions of A symmetry. + There are 24 symmetry adapted basis functions of B symmetry. + 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 41.4730057452 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 48 RedAO= T EigKep= 8.33D-03 NBF= 24 24 + NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 + Leave Link 302 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -111.345866340878 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1573600. + IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32831983 + LenX= 32831983 LenY= 32829042 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -111.091202934383 + DIIS: error= 3.90D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -111.091202934383 IErMin= 1 ErrMin= 3.90D-02 + ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 + IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.73D-03 MaxDP=9.22D-02 OVMax= 9.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -111.165992969513 Delta-E= -0.074790035130 Rises=F Damp=F + DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -111.165992969513 IErMin= 2 ErrMin= 1.77D-02 + ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 1.28D-01 + IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 + Coeff-Com: 0.271D+00 0.729D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.223D+00 0.777D+00 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=2.52D-03 MaxDP=2.97D-02 DE=-7.48D-02 OVMax= 3.60D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -111.185269221224 Delta-E= -0.019276251711 Rises=F Damp=F + DIIS: error= 3.79D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -111.185269221224 IErMin= 3 ErrMin= 3.79D-03 + ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-04 BMatP= 2.45D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 + Coeff-Com: -0.234D-01 0.112D+00 0.911D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.226D-01 0.108D+00 0.915D+00 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=4.14D-04 MaxDP=5.46D-03 DE=-1.93D-02 OVMax= 7.61D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -111.186033424887 Delta-E= -0.000764203663 Rises=F Damp=F + DIIS: error= 4.98D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -111.186033424887 IErMin= 4 ErrMin= 4.98D-04 + ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 8.17D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 + Coeff-Com: -0.161D-02-0.264D-01-0.799D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.161D-02-0.263D-01-0.795D-01 0.111D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=8.92D-05 MaxDP=6.61D-04 DE=-7.64D-04 OVMax= 1.18D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -111.186050899717 Delta-E= -0.000017474830 Rises=F Damp=F + DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -111.186050899717 IErMin= 5 ErrMin= 9.75D-05 + ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.05D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01 + Coeff: 0.137D-02-0.282D-02-0.353D-01-0.170D+00 0.121D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=3.62D-05 MaxDP=2.64D-04 DE=-1.75D-05 OVMax= 4.89D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -111.186052208516 Delta-E= -0.000001308799 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -111.186052208516 IErMin= 6 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 5.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01 + Coeff: -0.315D-03 0.111D-02 0.113D-01 0.234D-01-0.336D+00 0.130D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=7.96D-06 MaxDP=7.24D-05 DE=-1.31D-06 OVMax= 1.11D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -111.186052243039 Delta-E= -0.000000034523 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -111.186052243039 IErMin= 7 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.222D-04-0.114D-03-0.111D-02-0.172D-02 0.393D-01-0.244D+00 + Coeff: 0.121D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.17D-05 DE=-3.45D-08 OVMax= 2.19D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -111.186052244525 Delta-E= -0.000000001485 Rises=F Damp=F + DIIS: error= 9.64D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -111.186052244525 IErMin= 8 ErrMin= 9.64D-07 + ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 3.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01 + Coeff-Com: -0.223D+00 0.129D+01 + Coeff: 0.263D-04-0.825D-04-0.890D-03-0.260D-02 0.281D-01-0.872D-01 + Coeff: -0.223D+00 0.129D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=5.07D-07 MaxDP=4.08D-06 DE=-1.49D-09 OVMax= 9.39D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -111.186052244705 Delta-E= -0.000000000180 Rises=F Damp=F + DIIS: error= 1.66D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -111.186052244705 IErMin= 9 ErrMin= 1.66D-07 + ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01 + Coeff-Com: 0.252D-01-0.450D+00 0.139D+01 + Coeff: -0.911D-05 0.299D-04 0.328D-03 0.880D-03-0.106D-01 0.395D-01 + Coeff: 0.252D-01-0.450D+00 0.139D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=8.94D-08 MaxDP=8.02D-07 DE=-1.80D-10 OVMax= 1.75D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -111.186052244712 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.01D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -111.186052244712 IErMin=10 ErrMin= 2.01D-08 + ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02 + Coeff-Com: 0.923D-03 0.623D-01-0.311D+00 0.125D+01 + Coeff: 0.138D-05-0.484D-05-0.518D-04-0.126D-03 0.164D-02-0.675D-02 + Coeff: 0.923D-03 0.623D-01-0.311D+00 0.125D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.24D-08 MaxDP=1.17D-07 DE=-6.74D-12 OVMax= 2.13D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -111.186052244711 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 4.32D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -111.186052244712 IErMin=11 ErrMin= 4.32D-09 + ErrMax= 4.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-16 BMatP= 3.49D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03 + Coeff-Com: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01 + Coeff: -0.841D-07 0.293D-06 0.337D-05 0.614D-05-0.985D-04 0.529D-03 + Coeff: -0.675D-03-0.268D-02 0.343D-01-0.269D+00 0.124D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=1.47D-09 MaxDP=1.02D-08 DE= 5.68D-13 OVMax= 2.51D-08 + + SCF Done: E(ROHF) = -111.186052245 A.U. after 11 cycles + NFock= 11 Conv=0.15D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.110180705472D+02 PE=-3.441321376856D+02 EE= 8.045500914851D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:01:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 4.07D-05 + Range of M.O.s used for correlation: 3 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 + Singles contribution to E2= -0.5121904544D-16 + Leave Link 801 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33335300 + LASXX= 149221 LTotXX= 149221 LenRXX= 311946 + LTotAB= 162725 MaxLAS= 226688 LenRXY= 0 + NonZer= 461167 LenScr= 1310720 LnRSAI= 226688 + LnScr1= 720896 LExtra= 0 Total= 2570250 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33335300 + LASXX= 149221 LTotXX= 149221 LenRXX= 266641 + LTotAB= 117420 MaxLAS= 226688 LenRXY= 0 + NonZer= 415862 LenScr= 1179648 LnRSAI= 226688 + LnScr1= 720896 LExtra= 0 Total= 2393873 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1263109114D-01 E2= -0.4210341651D-01 + alpha-beta T2 = 0.7917599048D-01 E2= -0.2663886302D+00 + beta-beta T2 = 0.1263109114D-01 E2= -0.4210341651D-01 + ANorm= 0.1050922534D+01 + E2 = -0.3505954632D+00 EUMP2 = -0.11153664770794D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11118605224D+03 E(PMP2)= -0.11153664771D+03 + Leave Link 804 at Tue Mar 26 00:01:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1516962. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.26042011D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0672185D-02 conv= 1.00D-05. + RLE energy= -0.3452303318 + E3= -0.20593502D-01 EROMP3= -0.11155724121D+03 + E4(SDQ)= -0.38631981D-02 ROMP4(SDQ)= -0.11156110441D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.34514695 E(Corr)= -111.53119920 + NORM(A)= 0.10492732D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2542389D-01 conv= 1.00D-05. + RLE energy= -0.3481661095 + DE(Corr)= -0.36531204 E(CORR)= -111.55136429 Delta=-2.02D-02 + NORM(A)= 0.10500613D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7934756D-01 conv= 1.00D-05. + RLE energy= -0.3672986109 + DE(Corr)= -0.36640910 E(CORR)= -111.55246134 Delta=-1.10D-03 + NORM(A)= 0.10568271D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2671871D-01 conv= 1.00D-05. + RLE energy= -0.3793683087 + DE(Corr)= -0.37257368 E(CORR)= -111.55862593 Delta=-6.16D-03 + NORM(A)= 0.10625897D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.2696533D-02 conv= 1.00D-05. + RLE energy= -0.3749871420 + DE(Corr)= -0.37690624 E(CORR)= -111.56295848 Delta=-4.33D-03 + NORM(A)= 0.10605245D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.8745020D-03 conv= 1.00D-05. + RLE energy= -0.3756490454 + DE(Corr)= -0.37541347 E(CORR)= -111.56146571 Delta= 1.49D-03 + NORM(A)= 0.10608524D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.1274484D-04 conv= 1.00D-05. + RLE energy= -0.3756460232 + DE(Corr)= -0.37564827 E(CORR)= -111.56170052 Delta=-2.35D-04 + NORM(A)= 0.10608542D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1625561D-04 conv= 1.00D-05. + RLE energy= -0.3756467905 + DE(Corr)= -0.37564707 E(CORR)= -111.56169931 Delta= 1.21D-06 + NORM(A)= 0.10608555D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2738280D-04 conv= 1.00D-05. + RLE energy= -0.3756464989 + DE(Corr)= -0.37564634 E(CORR)= -111.56169859 Delta= 7.23D-07 + NORM(A)= 0.10608561D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3432526D-05 conv= 1.00D-05. + RLE energy= -0.3756466923 + DE(Corr)= -0.37564649 E(CORR)= -111.56169873 Delta=-1.43D-07 + NORM(A)= 0.10608564D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2023506D-05 conv= 1.00D-05. + RLE energy= -0.3756466699 + DE(Corr)= -0.37564662 E(CORR)= -111.56169887 Delta=-1.37D-07 + NORM(A)= 0.10608565D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3636930D-06 conv= 1.00D-05. + RLE energy= -0.3756466760 + DE(Corr)= -0.37564667 E(CORR)= -111.56169891 Delta=-4.66D-08 + NORM(A)= 0.10608565D+01 + CI/CC converged in 12 iterations to DelEn=-4.66D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 + Largest amplitude= 4.44D-02 + Time for triples= 13.89 seconds. + T4(CCSD)= -0.89832897D-02 + T5(CCSD)= 0.17979082D-03 + CCSD(T)= -0.11157050241D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 19.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) + Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419 + Alpha occ. eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 + Alpha virt. eigenvalues -- 0.18429 0.21681 0.26139 0.27088 0.44646 + Alpha virt. eigenvalues -- 0.75755 0.76840 0.84033 0.85914 0.93923 + Alpha virt. eigenvalues -- 1.01390 1.03728 1.06631 1.10073 1.12224 + Alpha virt. eigenvalues -- 1.33027 1.33119 1.37529 1.47534 1.72825 + Alpha virt. eigenvalues -- 1.74065 1.87330 1.93855 2.01189 2.15574 + Alpha virt. eigenvalues -- 2.20678 2.26231 2.30366 2.35517 2.42565 + Alpha virt. eigenvalues -- 2.57017 2.69157 2.79297 2.97782 3.04667 + Alpha virt. eigenvalues -- 3.09726 3.27896 3.29739 3.44988 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.56556 -15.56512 -1.24507 -1.00140 -0.66419 + 1 1 N 1S 0.70513 0.70517 -0.14390 -0.13041 0.01242 + 2 2S 0.01162 0.01162 0.29808 0.28324 -0.03344 + 3 3S -0.00258 -0.00448 0.22323 0.22124 -0.05794 + 4 4PX -0.00087 -0.00084 -0.02264 -0.05820 0.07820 + 5 4PY -0.00051 -0.00034 -0.08363 0.10415 0.15286 + 6 4PZ 0.00095 0.00094 0.02930 0.04428 0.29154 + 7 5PX 0.00048 0.00027 0.00942 -0.00797 0.01823 + 8 5PY 0.00038 0.00137 -0.03718 0.04511 0.06519 + 9 5PZ -0.00028 -0.00061 0.00469 -0.00391 0.14311 + 10 6D 0 0.00022 0.00001 -0.00839 0.00627 0.02225 + 11 6D+1 0.00008 0.00005 -0.00051 -0.00007 -0.00202 + 12 6D-1 0.00009 0.00009 -0.00384 0.00423 -0.00461 + 13 6D+2 0.00037 0.00007 -0.01518 0.01229 0.00518 + 14 6D-2 -0.00007 -0.00004 0.00047 0.00007 0.00295 + 15 2 N 1S 0.70513 -0.70517 -0.14390 0.13041 0.01242 + 16 2S 0.01162 -0.01162 0.29808 -0.28324 -0.03344 + 17 3S -0.00258 0.00448 0.22323 -0.22124 -0.05794 + 18 4PX 0.00087 -0.00084 0.02264 -0.05820 -0.07820 + 19 4PY 0.00051 -0.00034 0.08363 0.10415 -0.15286 + 20 4PZ 0.00095 -0.00094 0.02930 -0.04428 0.29154 + 21 5PX -0.00048 0.00027 -0.00942 -0.00797 -0.01823 + 22 5PY -0.00038 0.00137 0.03718 0.04511 -0.06519 + 23 5PZ -0.00028 0.00061 0.00469 0.00391 0.14311 + 24 6D 0 0.00022 -0.00001 -0.00839 -0.00627 0.02225 + 25 6D+1 -0.00008 0.00005 0.00051 -0.00007 0.00202 + 26 6D-1 -0.00009 0.00009 0.00384 0.00423 0.00461 + 27 6D+2 0.00037 -0.00007 -0.01518 -0.01229 0.00518 + 28 6D-2 -0.00007 0.00004 0.00047 -0.00007 0.00295 + 29 3 H 1S -0.00027 0.00007 0.11369 0.17665 0.26746 + 30 2S 0.00044 0.00031 0.00436 0.02155 0.08312 + 31 3PX 0.00009 0.00009 -0.00829 -0.01077 -0.00597 + 32 3PY 0.00009 0.00015 -0.00903 -0.00840 -0.01026 + 33 3PZ 0.00050 0.00048 -0.01889 -0.02378 -0.02185 + 34 4 H 1S -0.00018 -0.00002 0.11622 0.18008 -0.09529 + 35 2S 0.00055 0.00023 0.00354 0.01895 -0.03011 + 36 3PX -0.00048 -0.00050 0.02001 0.02569 -0.00714 + 37 3PY 0.00005 0.00011 -0.00588 -0.00616 0.00835 + 38 3PZ -0.00010 -0.00006 0.00739 0.01106 0.00791 + 39 5 H 1S -0.00027 -0.00007 0.11369 -0.17665 0.26746 + 40 2S 0.00044 -0.00031 0.00436 -0.02155 0.08312 + 41 3PX -0.00009 0.00009 0.00829 -0.01077 0.00597 + 42 3PY -0.00009 0.00015 0.00903 -0.00840 0.01026 + 43 3PZ 0.00050 -0.00048 -0.01889 0.02378 -0.02185 + 44 6 H 1S -0.00018 0.00002 0.11622 -0.18008 -0.09529 + 45 2S 0.00055 -0.00023 0.00354 -0.01895 -0.03011 + 46 3PX 0.00048 -0.00050 -0.02001 0.02569 0.00714 + 47 3PY -0.00005 0.00011 0.00588 -0.00616 -0.00835 + 48 3PZ -0.00010 0.00006 0.00739 -0.01106 0.00791 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.65625 -0.59303 -0.40744 -0.40397 0.18429 + 1 1 N 1S -0.01823 0.00001 0.04654 -0.03365 -0.06411 + 2 2S 0.04343 -0.00019 -0.11141 0.07552 0.04772 + 3 3S 0.05775 -0.02524 -0.18799 0.17424 0.91733 + 4 4PX 0.30319 -0.16287 -0.17163 0.31645 -0.03864 + 5 4PY 0.02638 0.33827 -0.05049 0.17312 0.09750 + 6 4PZ 0.12246 -0.07495 0.34466 -0.18954 0.09964 + 7 5PX 0.15671 -0.07247 -0.16214 0.25216 -0.09033 + 8 5PY 0.01791 0.18483 -0.08653 0.13470 0.21152 + 9 5PZ 0.03688 -0.04743 0.26733 -0.18068 0.23724 + 10 6D 0 0.01369 0.00400 0.01107 0.00735 0.00527 + 11 6D+1 0.00453 0.00081 -0.00830 0.00966 0.00466 + 12 6D-1 0.00824 0.00959 0.01108 0.01609 0.00607 + 13 6D+2 -0.01037 0.02930 -0.00126 -0.00417 0.00311 + 14 6D-2 -0.00966 -0.01330 0.01242 0.00727 -0.00617 + 15 2 N 1S 0.01823 0.00001 -0.04654 -0.03365 -0.06411 + 16 2S -0.04343 -0.00019 0.11141 0.07552 0.04772 + 17 3S -0.05775 -0.02524 0.18799 0.17424 0.91733 + 18 4PX 0.30319 0.16287 -0.17163 -0.31645 0.03864 + 19 4PY 0.02638 -0.33827 -0.05049 -0.17312 -0.09750 + 20 4PZ -0.12246 -0.07495 -0.34466 -0.18954 0.09964 + 21 5PX 0.15671 0.07247 -0.16214 -0.25216 0.09033 + 22 5PY 0.01791 -0.18483 -0.08653 -0.13470 -0.21152 + 23 5PZ -0.03688 -0.04743 -0.26733 -0.18068 0.23724 + 24 6D 0 -0.01369 0.00400 -0.01107 0.00735 0.00527 + 25 6D+1 0.00453 -0.00081 -0.00830 -0.00966 -0.00466 + 26 6D-1 0.00824 -0.00959 0.01108 -0.01609 -0.00607 + 27 6D+2 0.01037 0.02930 0.00126 -0.00417 0.00311 + 28 6D-2 0.00966 -0.01330 -0.01242 0.00727 -0.00617 + 29 3 H 1S 0.19180 0.02308 0.19892 0.05001 -0.03547 + 30 2S 0.06327 0.00503 0.09141 0.03480 -0.82337 + 31 3PX 0.00516 -0.00830 -0.01331 0.01383 0.00611 + 32 3PY -0.00791 0.00899 -0.00633 0.00602 0.00976 + 33 3PZ -0.01617 -0.00568 -0.00440 -0.00800 0.01607 + 34 4 H 1S -0.22175 0.24903 -0.02588 -0.15976 -0.02533 + 35 2S -0.06379 0.08757 -0.00961 -0.05220 -0.44544 + 36 3PX -0.01755 0.02154 -0.00494 -0.00295 -0.01047 + 37 3PY 0.00942 0.00102 -0.00289 0.00773 0.00462 + 38 3PZ -0.00247 0.00613 0.01550 -0.01277 -0.00446 + 39 5 H 1S -0.19180 0.02308 -0.19892 0.05001 -0.03547 + 40 2S -0.06327 0.00503 -0.09141 0.03480 -0.82337 + 41 3PX 0.00516 0.00830 -0.01331 -0.01383 -0.00611 + 42 3PY -0.00791 -0.00899 -0.00633 -0.00602 -0.00976 + 43 3PZ 0.01617 -0.00568 0.00440 -0.00800 0.01607 + 44 6 H 1S 0.22175 0.24903 0.02588 -0.15976 -0.02533 + 45 2S 0.06379 0.08757 0.00961 -0.05220 -0.44544 + 46 3PX -0.01755 -0.02154 -0.00494 0.00295 0.01047 + 47 3PY 0.00942 -0.00102 -0.00289 -0.00773 -0.00462 + 48 3PZ 0.00247 0.00613 -0.01550 -0.01277 -0.00446 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.21681 0.26139 0.27088 0.44646 0.75755 + 1 1 N 1S -0.07630 0.01543 0.01739 0.06466 0.02343 + 2 2S 0.08218 -0.01525 -0.01596 -0.10373 -0.09456 + 3 3S 0.99199 -0.22447 -0.23822 -0.84891 -0.04501 + 4 4PX -0.09278 0.15891 -0.14400 -0.04300 -0.09132 + 5 4PY -0.02973 -0.01001 0.01894 0.38300 -0.04307 + 6 4PZ 0.06534 0.12976 -0.14643 0.04907 -0.03547 + 7 5PX -0.25383 0.50745 -0.41515 -0.06796 -0.24570 + 8 5PY 0.07828 -0.01838 0.04238 1.33836 -0.13172 + 9 5PZ 0.15845 0.36550 -0.49178 0.13823 -0.24404 + 10 6D 0 0.00628 0.01440 -0.02363 -0.00200 0.09145 + 11 6D+1 0.00168 -0.00053 -0.00180 -0.00787 0.02885 + 12 6D-1 0.00474 -0.00122 -0.00695 0.01490 0.09200 + 13 6D+2 0.01763 -0.00966 0.01057 -0.01590 -0.01873 + 14 6D-2 -0.00101 0.00654 -0.00035 -0.00401 0.00860 + 15 2 N 1S 0.07630 0.01543 -0.01739 -0.06466 0.02343 + 16 2S -0.08218 -0.01525 0.01596 0.10373 -0.09456 + 17 3S -0.99199 -0.22447 0.23822 0.84891 -0.04501 + 18 4PX -0.09278 -0.15891 -0.14400 -0.04300 0.09132 + 19 4PY -0.02973 0.01001 0.01894 0.38300 0.04307 + 20 4PZ -0.06534 0.12976 0.14643 -0.04907 -0.03547 + 21 5PX -0.25383 -0.50745 -0.41515 -0.06796 0.24570 + 22 5PY 0.07828 0.01838 0.04238 1.33836 0.13172 + 23 5PZ -0.15845 0.36550 0.49178 -0.13823 -0.24404 + 24 6D 0 -0.00628 0.01440 0.02363 0.00200 0.09145 + 25 6D+1 0.00168 0.00053 -0.00180 -0.00787 -0.02885 + 26 6D-1 0.00474 0.00122 -0.00695 0.01490 -0.09200 + 27 6D+2 -0.01763 -0.00966 -0.01057 0.01590 -0.01873 + 28 6D-2 0.00101 0.00654 0.00035 0.00401 0.00860 + 29 3 H 1S -0.02738 -0.03435 0.01031 -0.03168 0.84543 + 30 2S -0.68028 -0.85937 1.25215 -0.47706 -0.50458 + 31 3PX 0.00741 0.00549 -0.00214 -0.00841 -0.00041 + 32 3PY -0.00400 0.00651 -0.01082 0.02038 0.06279 + 33 3PZ 0.01959 0.01222 -0.02845 -0.00129 0.11518 + 34 4 H 1S -0.05092 0.02784 -0.01485 -0.07809 -0.24202 + 35 2S -0.90066 1.19495 -0.99134 -0.20555 0.25797 + 36 3PX -0.02649 0.02118 -0.01967 0.00831 0.02082 + 37 3PY -0.00444 -0.01230 0.00725 0.01092 -0.01137 + 38 3PZ -0.00637 0.00554 -0.00304 0.00551 -0.05044 + 39 5 H 1S 0.02738 -0.03435 -0.01031 0.03168 0.84543 + 40 2S 0.68028 -0.85937 -1.25215 0.47706 -0.50458 + 41 3PX 0.00741 -0.00549 -0.00214 -0.00841 0.00041 + 42 3PY -0.00400 -0.00651 -0.01082 0.02038 -0.06279 + 43 3PZ -0.01959 0.01222 0.02845 0.00129 0.11518 + 44 6 H 1S 0.05092 0.02784 0.01485 0.07809 -0.24202 + 45 2S 0.90066 1.19495 0.99134 0.20555 0.25797 + 46 3PX -0.02649 -0.02118 -0.01967 0.00831 -0.02082 + 47 3PY -0.00444 0.01230 0.00725 0.01092 0.01137 + 48 3PZ 0.00637 0.00554 0.00304 -0.00551 -0.05044 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.76840 0.84033 0.85914 0.93923 1.01390 + 1 1 N 1S 0.02928 0.02368 0.04058 -0.00083 0.04525 + 2 2S -0.12178 -0.18506 -0.32457 -0.01568 -0.12381 + 3 3S -0.03822 0.07349 0.67584 -0.55162 -0.76132 + 4 4PX 0.05284 0.19108 0.12199 -0.39431 -0.34630 + 5 4PY 0.02756 0.17370 0.19558 0.36579 -0.34955 + 6 4PZ 0.17737 -0.11713 -0.29528 0.19542 0.30877 + 7 5PX 0.20076 0.23313 -0.10697 0.79204 0.33323 + 8 5PY 0.03457 -0.34789 -0.33984 -0.51370 0.95135 + 9 5PZ 0.18434 0.11254 0.16353 -0.20841 -0.66566 + 10 6D 0 -0.08050 -0.00364 0.02600 0.04291 0.05907 + 11 6D+1 0.02339 0.05706 0.08679 -0.03985 0.04808 + 12 6D-1 -0.01186 0.01782 0.03761 -0.03066 0.00861 + 13 6D+2 0.05846 0.11185 -0.02101 0.03139 0.03936 + 14 6D-2 -0.09033 -0.01563 -0.02655 0.02272 0.03258 + 15 2 N 1S -0.02928 0.02368 -0.04058 -0.00083 -0.04525 + 16 2S 0.12178 -0.18506 0.32457 -0.01568 0.12381 + 17 3S 0.03822 0.07349 -0.67584 -0.55162 0.76132 + 18 4PX 0.05284 -0.19108 0.12199 0.39431 -0.34630 + 19 4PY 0.02756 -0.17370 0.19558 -0.36579 -0.34955 + 20 4PZ -0.17737 -0.11713 0.29528 0.19542 -0.30877 + 21 5PX 0.20076 -0.23313 -0.10697 -0.79204 0.33323 + 22 5PY 0.03457 0.34789 -0.33984 0.51370 0.95135 + 23 5PZ -0.18434 0.11254 -0.16353 -0.20841 0.66566 + 24 6D 0 0.08050 -0.00364 -0.02600 0.04291 -0.05907 + 25 6D+1 0.02339 -0.05706 0.08679 0.03985 0.04808 + 26 6D-1 -0.01186 -0.01782 0.03761 0.03066 0.00861 + 27 6D+2 -0.05846 0.11185 0.02101 0.03139 -0.03936 + 28 6D-2 0.09033 -0.01563 0.02655 0.02272 -0.03258 + 29 3 H 1S -0.34276 0.19339 0.58054 0.01699 0.45992 + 30 2S 0.25425 -0.08515 -0.59426 0.11765 -0.39475 + 31 3PX 0.03365 0.11709 0.10389 -0.04562 0.05691 + 32 3PY -0.03664 -0.01163 0.09081 -0.05350 -0.11870 + 33 3PZ -0.06337 0.05203 0.17382 -0.08174 0.06935 + 34 4 H 1S 0.76700 0.74074 0.29074 0.09879 0.13685 + 35 2S -0.51352 -0.46217 -0.25525 0.31740 -0.00481 + 36 3PX -0.12948 -0.13936 -0.08773 0.16249 0.01500 + 37 3PY 0.09394 -0.01584 0.03341 -0.15941 -0.04398 + 38 3PZ 0.01483 -0.07281 -0.12374 0.05598 -0.07985 + 39 5 H 1S 0.34276 0.19339 -0.58054 0.01699 -0.45992 + 40 2S -0.25425 -0.08515 0.59426 0.11765 0.39475 + 41 3PX 0.03365 -0.11709 0.10389 0.04562 0.05691 + 42 3PY -0.03664 0.01163 0.09081 0.05350 -0.11870 + 43 3PZ 0.06337 0.05203 -0.17382 -0.08174 -0.06935 + 44 6 H 1S -0.76700 0.74074 -0.29074 0.09879 -0.13685 + 45 2S 0.51352 -0.46217 0.25525 0.31740 0.00481 + 46 3PX -0.12948 0.13936 -0.08773 -0.16249 0.01500 + 47 3PY 0.09394 0.01584 0.03341 0.15941 -0.04398 + 48 3PZ -0.01483 -0.07281 0.12374 0.05598 0.07985 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.03728 1.06631 1.10073 1.12224 1.33027 + 1 1 N 1S 0.02860 -0.00933 0.00434 -0.00343 -0.00109 + 2 2S -0.17756 0.03326 -0.01873 0.01449 -0.45482 + 3 3S 0.31584 0.13232 -0.35796 -0.14727 0.86266 + 4 4PX -0.34094 -0.19924 0.38609 -0.34358 -0.10991 + 5 4PY -0.43303 0.04111 -0.51849 -0.24441 -0.05017 + 6 4PZ 0.17723 -0.57729 -0.08518 -0.39539 0.00958 + 7 5PX 0.82157 0.60304 -0.64587 0.73456 -0.06113 + 8 5PY 0.47657 0.06938 1.61743 0.57992 0.27742 + 9 5PZ 0.01007 0.91913 0.22527 1.19661 0.08970 + 10 6D 0 -0.05103 0.05328 0.02743 0.06493 0.11751 + 11 6D+1 0.03837 -0.00232 0.00563 -0.02457 0.04477 + 12 6D-1 0.02746 0.07480 0.00566 0.04504 -0.20771 + 13 6D+2 -0.02956 -0.04000 0.11827 0.01232 -0.01676 + 14 6D-2 0.00231 0.03320 -0.02246 0.00640 -0.01239 + 15 2 N 1S 0.02860 -0.00933 -0.00434 0.00343 -0.00109 + 16 2S -0.17756 0.03326 0.01873 -0.01449 -0.45482 + 17 3S 0.31584 0.13232 0.35796 0.14727 0.86266 + 18 4PX 0.34094 0.19924 0.38609 -0.34358 0.10991 + 19 4PY 0.43303 -0.04111 -0.51849 -0.24441 0.05017 + 20 4PZ 0.17723 -0.57729 0.08518 0.39539 0.00958 + 21 5PX -0.82157 -0.60304 -0.64587 0.73456 0.06113 + 22 5PY -0.47657 -0.06938 1.61743 0.57992 -0.27742 + 23 5PZ 0.01007 0.91913 -0.22527 -1.19661 0.08970 + 24 6D 0 -0.05103 0.05328 -0.02743 -0.06493 0.11751 + 25 6D+1 -0.03837 0.00232 0.00563 -0.02457 -0.04477 + 26 6D-1 -0.02746 -0.07480 0.00566 0.04504 0.20771 + 27 6D+2 -0.02956 -0.04000 -0.11827 -0.01232 -0.01676 + 28 6D-2 0.00231 0.03320 0.02246 -0.00640 -0.01239 + 29 3 H 1S 0.00434 -0.15471 -0.10572 -0.28038 -0.12295 + 30 2S -0.19366 -0.70017 -0.28767 -0.82996 -0.21030 + 31 3PX 0.09807 0.04660 0.01888 -0.00764 0.06579 + 32 3PY 0.13351 0.07636 0.02092 0.12142 -0.33653 + 33 3PZ 0.05491 0.21032 0.06308 0.19674 0.19174 + 34 4 H 1S 0.40270 -0.04716 -0.10416 0.15545 -0.15675 + 35 2S -0.08984 0.63890 -0.75697 0.52298 -0.14944 + 36 3PX -0.02504 0.14832 -0.23366 0.14437 0.06368 + 37 3PY -0.08603 -0.08026 -0.05715 0.01150 0.15726 + 38 3PZ -0.00394 0.04358 -0.01854 0.10491 -0.27103 + 39 5 H 1S 0.00434 -0.15471 0.10572 0.28038 -0.12295 + 40 2S -0.19366 -0.70017 0.28767 0.82996 -0.21030 + 41 3PX -0.09807 -0.04660 0.01888 -0.00764 -0.06579 + 42 3PY -0.13351 -0.07636 0.02092 0.12142 0.33653 + 43 3PZ 0.05491 0.21032 -0.06308 -0.19674 0.19174 + 44 6 H 1S 0.40270 -0.04716 0.10416 -0.15545 -0.15675 + 45 2S -0.08984 0.63890 0.75697 -0.52298 -0.14944 + 46 3PX 0.02504 -0.14832 -0.23366 0.14437 -0.06368 + 47 3PY 0.08603 0.08026 -0.05715 0.01150 -0.15726 + 48 3PZ -0.00394 0.04358 0.01854 -0.10491 -0.27103 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.33119 1.37529 1.47534 1.72825 1.74065 + 1 1 N 1S -0.00701 -0.00078 -0.01255 0.00140 -0.01544 + 2 2S -0.34517 -0.90543 -0.74550 0.19572 -0.33437 + 3 3S 1.03977 1.54627 1.94212 -0.19384 0.80110 + 4 4PX 0.04955 0.04305 -0.10807 -0.06321 0.11141 + 5 4PY -0.00085 0.01829 0.14408 -0.09671 0.04987 + 6 4PZ 0.06553 -0.00023 0.06686 0.12088 -0.03083 + 7 5PX -0.17067 -0.13876 0.13913 0.17614 -0.63840 + 8 5PY -0.52524 0.22746 -0.73417 -0.58498 0.28014 + 9 5PZ -0.42299 0.05171 -0.15161 -0.41716 0.25451 + 10 6D 0 0.05611 0.05268 -0.04229 -0.00892 -0.04026 + 11 6D+1 -0.11175 -0.10036 -0.13794 -0.03755 0.08112 + 12 6D-1 -0.00828 0.03499 0.02098 0.12578 -0.09688 + 13 6D+2 -0.02120 0.11396 0.02668 0.01198 -0.01351 + 14 6D-2 -0.18714 -0.00629 0.17870 -0.09588 0.09716 + 15 2 N 1S 0.00701 -0.00078 0.01255 -0.00140 -0.01544 + 16 2S 0.34517 -0.90543 0.74550 -0.19572 -0.33437 + 17 3S -1.03977 1.54627 -1.94212 0.19384 0.80110 + 18 4PX 0.04955 -0.04305 -0.10807 -0.06321 -0.11141 + 19 4PY -0.00085 -0.01829 0.14408 -0.09671 -0.04987 + 20 4PZ -0.06553 -0.00023 -0.06686 -0.12088 -0.03083 + 21 5PX -0.17067 0.13876 0.13913 0.17614 0.63840 + 22 5PY -0.52524 -0.22746 -0.73417 -0.58498 -0.28014 + 23 5PZ 0.42299 0.05171 0.15161 0.41716 0.25451 + 24 6D 0 -0.05611 0.05268 0.04229 0.00892 -0.04026 + 25 6D+1 -0.11175 0.10036 -0.13794 -0.03755 -0.08112 + 26 6D-1 -0.00828 -0.03499 0.02098 0.12578 0.09688 + 27 6D+2 0.02120 0.11396 -0.02668 -0.01198 -0.01351 + 28 6D-2 0.18714 -0.00629 -0.17870 0.09588 0.09716 + 29 3 H 1S 0.13364 -0.20188 -0.08558 0.28986 -0.25555 + 30 2S 0.08383 -0.27812 -0.16654 0.13354 -0.07103 + 31 3PX -0.37530 -0.22641 -0.01971 -0.23268 0.04778 + 32 3PY -0.08590 0.03245 0.13290 0.60634 0.18314 + 33 3PZ 0.18192 0.16351 0.05648 -0.24581 -0.09837 + 34 4 H 1S -0.12849 -0.18554 -0.12274 0.17091 -0.42319 + 35 2S -0.20171 -0.42173 -0.00684 0.10331 -0.14496 + 36 3PX -0.03180 -0.20357 -0.24662 -0.00737 -0.11782 + 37 3PY 0.31188 -0.06553 -0.21549 0.01924 -0.49442 + 38 3PZ 0.11287 0.24732 0.27674 -0.06785 -0.38618 + 39 5 H 1S -0.13364 -0.20188 0.08558 -0.28986 -0.25555 + 40 2S -0.08383 -0.27812 0.16654 -0.13354 -0.07103 + 41 3PX -0.37530 0.22641 -0.01971 -0.23268 -0.04778 + 42 3PY -0.08590 -0.03245 0.13290 0.60634 -0.18314 + 43 3PZ -0.18192 0.16351 -0.05648 0.24581 -0.09837 + 44 6 H 1S 0.12849 -0.18554 0.12274 -0.17091 -0.42319 + 45 2S 0.20171 -0.42173 0.00684 -0.10331 -0.14496 + 46 3PX -0.03180 0.20357 -0.24662 -0.00737 0.11782 + 47 3PY 0.31188 0.06553 -0.21549 0.01924 0.49442 + 48 3PZ -0.11287 0.24732 -0.27674 0.06785 -0.38618 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.87330 1.93855 2.01189 2.15574 2.20678 + 1 1 N 1S 0.01356 -0.00559 -0.00138 -0.07166 0.00106 + 2 2S 0.58709 -0.22849 0.56878 -0.83475 0.06432 + 3 3S -0.88183 0.37492 -0.37866 3.17365 -0.08182 + 4 4PX -0.00617 -0.04955 0.01442 -0.03577 0.16619 + 5 4PY -0.10267 0.06042 -0.13010 -0.07711 0.22833 + 6 4PZ 0.01397 -0.07196 0.02617 0.00571 0.25153 + 7 5PX 0.88358 0.35722 -0.28438 -0.25593 -0.14053 + 8 5PY 0.00874 0.29910 0.40232 -1.47988 -0.38236 + 9 5PZ 0.02774 0.84470 -0.34188 0.63180 -0.12946 + 10 6D 0 -0.02729 -0.05443 0.08928 -0.03776 -0.09109 + 11 6D+1 -0.09801 0.05001 -0.05325 -0.05519 -0.06718 + 12 6D-1 -0.07845 -0.03079 -0.20474 -0.02025 -0.39237 + 13 6D+2 0.01514 0.03761 -0.02557 -0.01255 -0.00490 + 14 6D-2 0.00410 0.06678 0.12491 0.29100 -0.05055 + 15 2 N 1S 0.01356 0.00559 -0.00138 0.07166 0.00106 + 16 2S 0.58709 0.22849 0.56878 0.83475 0.06432 + 17 3S -0.88183 -0.37492 -0.37866 -3.17365 -0.08182 + 18 4PX 0.00617 -0.04955 -0.01442 -0.03577 -0.16619 + 19 4PY 0.10267 0.06042 0.13010 -0.07711 -0.22833 + 20 4PZ 0.01397 0.07196 0.02617 -0.00571 0.25153 + 21 5PX -0.88358 0.35722 0.28438 -0.25593 0.14053 + 22 5PY -0.00874 0.29910 -0.40232 -1.47988 0.38236 + 23 5PZ 0.02774 -0.84470 -0.34188 -0.63180 -0.12946 + 24 6D 0 -0.02729 0.05443 0.08928 0.03776 -0.09109 + 25 6D+1 0.09801 0.05001 0.05325 -0.05519 0.06718 + 26 6D-1 0.07845 -0.03079 0.20474 -0.02025 0.39237 + 27 6D+2 0.01514 -0.03761 -0.02557 0.01255 -0.00490 + 28 6D-2 0.00410 -0.06678 0.12491 -0.29100 -0.05055 + 29 3 H 1S 0.11468 -0.48970 0.22692 -0.54511 0.17256 + 30 2S 0.01338 -0.22822 0.08995 -0.04413 -0.12130 + 31 3PX -0.62669 -0.44818 0.22132 0.16145 0.14380 + 32 3PY -0.00440 -0.07831 -0.32099 0.24263 0.50402 + 33 3PZ 0.21334 0.12197 0.16589 -0.09770 0.31858 + 34 4 H 1S 0.56459 0.10032 -0.08599 -0.36036 -0.05239 + 35 2S 0.18646 0.09110 -0.03125 -0.08591 0.09846 + 36 3PX 0.00203 -0.00666 -0.28497 0.10847 0.16684 + 37 3PY -0.12646 -0.33471 -0.34599 0.61060 0.09571 + 38 3PZ -0.22485 -0.53650 0.33947 -0.34887 0.11259 + 39 5 H 1S 0.11468 0.48970 0.22692 0.54511 0.17256 + 40 2S 0.01338 0.22822 0.08995 0.04413 -0.12130 + 41 3PX 0.62669 -0.44818 -0.22132 0.16145 -0.14380 + 42 3PY 0.00440 -0.07831 0.32099 0.24263 -0.50402 + 43 3PZ 0.21334 -0.12197 0.16589 0.09770 0.31858 + 44 6 H 1S 0.56459 -0.10032 -0.08599 0.36036 -0.05239 + 45 2S 0.18646 -0.09110 -0.03125 0.08591 0.09846 + 46 3PX -0.00203 -0.00666 0.28497 0.10847 -0.16684 + 47 3PY 0.12646 -0.33471 0.34599 0.61060 -0.09571 + 48 3PZ -0.22485 0.53650 0.33947 0.34887 0.11259 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 2.26231 2.30366 2.35517 2.42565 2.57017 + 1 1 N 1S -0.03821 -0.00314 -0.00565 0.00096 -0.03843 + 2 2S -1.06054 -0.07072 0.26573 -0.08418 -0.02071 + 3 3S 2.20582 -0.03805 -0.04631 0.42406 1.13619 + 4 4PX 0.19609 0.40898 0.25423 -0.00115 -0.28123 + 5 4PY -0.07053 -0.27368 0.07106 0.31509 0.06444 + 6 4PZ 0.04124 0.14139 0.45591 0.20703 0.02113 + 7 5PX -0.26421 -0.24528 0.04710 -0.05389 -0.26677 + 8 5PY -0.71969 0.33100 0.04839 0.09941 0.03288 + 9 5PZ 0.23045 -0.01686 0.04565 -0.00013 0.54917 + 10 6D 0 -0.00143 -0.13562 -0.19447 -0.41122 0.13615 + 11 6D+1 0.17718 0.10261 -0.17120 0.05287 -0.37546 + 12 6D-1 0.03406 0.14697 -0.08907 0.30269 -0.13167 + 13 6D+2 0.00537 0.29644 0.09230 -0.33275 -0.17985 + 14 6D-2 -0.35723 -0.04607 0.05084 0.00538 -0.43188 + 15 2 N 1S 0.03821 -0.00314 0.00565 0.00096 0.03843 + 16 2S 1.06054 -0.07072 -0.26573 -0.08418 0.02071 + 17 3S -2.20582 -0.03805 0.04631 0.42406 -1.13619 + 18 4PX 0.19609 -0.40898 0.25423 0.00115 -0.28123 + 19 4PY -0.07053 0.27368 0.07106 -0.31509 0.06444 + 20 4PZ -0.04124 0.14139 -0.45591 0.20703 -0.02113 + 21 5PX -0.26421 0.24528 0.04710 0.05389 -0.26677 + 22 5PY -0.71969 -0.33100 0.04839 -0.09941 0.03288 + 23 5PZ -0.23045 -0.01686 -0.04565 -0.00013 -0.54917 + 24 6D 0 0.00143 -0.13562 0.19447 -0.41122 -0.13615 + 25 6D+1 0.17718 -0.10261 -0.17120 -0.05287 -0.37546 + 26 6D-1 0.03406 -0.14697 -0.08907 -0.30269 -0.13167 + 27 6D+2 -0.00537 0.29644 -0.09230 -0.33275 0.17985 + 28 6D-2 0.35723 -0.04607 -0.05084 0.00538 0.43188 + 29 3 H 1S -0.32363 -0.00518 -0.09072 -0.14466 -0.38407 + 30 2S -0.06964 -0.08883 -0.31155 -0.13228 -0.16149 + 31 3PX 0.14640 0.00006 0.16371 0.04516 0.46404 + 32 3PY 0.10595 -0.19612 0.27593 -0.30702 0.10082 + 33 3PZ -0.13248 0.18687 0.62822 0.47687 0.02254 + 34 4 H 1S -0.39916 -0.10004 0.06115 -0.10664 -0.40543 + 35 2S 0.06518 0.20095 0.17292 -0.05617 -0.21360 + 36 3PX 0.38451 0.55750 0.33554 -0.11238 -0.43135 + 37 3PY -0.21541 -0.25333 -0.05706 -0.09945 -0.14194 + 38 3PZ 0.06047 0.08279 -0.09465 -0.07198 -0.41863 + 39 5 H 1S 0.32363 -0.00518 0.09072 -0.14466 0.38407 + 40 2S 0.06964 -0.08883 0.31155 -0.13228 0.16149 + 41 3PX 0.14640 -0.00006 0.16371 -0.04516 0.46404 + 42 3PY 0.10595 0.19612 0.27593 0.30702 0.10082 + 43 3PZ 0.13248 0.18687 -0.62822 0.47687 -0.02254 + 44 6 H 1S 0.39916 -0.10004 -0.06115 -0.10664 0.40543 + 45 2S -0.06518 0.20095 -0.17292 -0.05617 0.21360 + 46 3PX 0.38451 -0.55750 0.33554 0.11238 -0.43135 + 47 3PY -0.21541 0.25333 -0.05706 0.09945 -0.14194 + 48 3PZ -0.06047 0.08279 0.09465 -0.07198 0.41863 + 41 42 43 44 45 + V V V V V + Eigenvalues -- 2.69157 2.79297 2.97782 3.04667 3.09726 + 1 1 N 1S -0.03069 -0.07475 -0.00677 -0.05740 -0.04665 + 2 2S 0.22638 -0.09200 0.02427 -0.10600 0.37251 + 3 3S 0.65612 2.36981 0.09859 1.52611 1.17836 + 4 4PX -0.16054 -0.18272 -0.23325 -0.14016 -0.16750 + 5 4PY 0.04598 0.04698 0.05715 -0.06633 0.17949 + 6 4PZ 0.17340 0.21413 -0.10938 0.02478 0.33969 + 7 5PX -0.55679 -0.06700 -0.31139 -0.35172 0.01802 + 8 5PY 0.18165 -0.85955 -0.19210 -0.45947 0.35758 + 9 5PZ 0.21309 0.23086 -0.29856 -0.25190 0.41349 + 10 6D 0 -0.03235 -0.01559 -0.34778 -0.58175 0.39227 + 11 6D+1 -0.44821 0.64927 0.47785 0.05773 0.57008 + 12 6D-1 0.26860 -0.24548 -0.16286 0.67039 0.27360 + 13 6D+2 0.39082 -0.29703 0.34036 -0.26334 0.19460 + 14 6D-2 0.22314 -0.05818 0.54547 -0.12528 -0.31922 + 15 2 N 1S -0.03069 0.07475 -0.00677 0.05740 -0.04665 + 16 2S 0.22638 0.09200 0.02427 0.10600 0.37251 + 17 3S 0.65612 -2.36981 0.09859 -1.52611 1.17836 + 18 4PX 0.16054 -0.18272 0.23325 -0.14016 0.16750 + 19 4PY -0.04598 0.04698 -0.05715 -0.06633 -0.17949 + 20 4PZ 0.17340 -0.21413 -0.10938 -0.02478 0.33969 + 21 5PX 0.55679 -0.06700 0.31139 -0.35172 -0.01802 + 22 5PY -0.18165 -0.85955 0.19210 -0.45947 -0.35758 + 23 5PZ 0.21309 -0.23086 -0.29856 0.25190 0.41349 + 24 6D 0 -0.03235 0.01559 -0.34778 0.58175 0.39227 + 25 6D+1 0.44821 0.64927 -0.47785 0.05773 -0.57008 + 26 6D-1 -0.26860 -0.24548 0.16286 0.67039 -0.27360 + 27 6D+2 0.39082 0.29703 0.34036 0.26334 0.19460 + 28 6D-2 0.22314 0.05818 0.54547 0.12528 -0.31922 + 29 3 H 1S -0.32573 -0.57283 0.25939 -0.12732 -1.02195 + 30 2S -0.11404 -0.16682 0.12620 0.08313 -0.27514 + 31 3PX 0.37607 -0.09132 -0.33051 0.08506 0.07636 + 32 3PY 0.05416 0.39526 -0.02462 -0.29552 0.37174 + 33 3PZ 0.26379 0.40734 -0.06922 0.21929 0.72683 + 34 4 H 1S -0.49870 -0.50263 -0.43178 -0.54820 -0.54177 + 35 2S -0.13566 -0.08991 -0.14426 -0.20681 -0.09498 + 36 3PX -0.19584 -0.46689 -0.27808 -0.28802 -0.51319 + 37 3PY 0.25392 0.13618 0.47988 0.13068 0.03176 + 38 3PZ -0.46436 0.18473 0.15678 -0.14790 -0.01099 + 39 5 H 1S -0.32573 0.57283 0.25939 0.12732 -1.02195 + 40 2S -0.11404 0.16682 0.12620 -0.08313 -0.27514 + 41 3PX -0.37607 -0.09132 0.33051 0.08506 -0.07636 + 42 3PY -0.05416 0.39526 0.02462 -0.29552 -0.37174 + 43 3PZ 0.26379 -0.40734 -0.06922 -0.21929 0.72683 + 44 6 H 1S -0.49870 0.50263 -0.43178 0.54820 -0.54177 + 45 2S -0.13566 0.08991 -0.14426 0.20681 -0.09498 + 46 3PX 0.19584 -0.46689 0.27808 -0.28802 0.51319 + 47 3PY -0.25392 0.13618 -0.47988 0.13068 -0.03176 + 48 3PZ -0.46436 -0.18473 0.15678 0.14790 -0.01099 + 46 47 48 + V V V + Eigenvalues -- 3.27896 3.29739 3.44988 + 1 1 N 1S 0.00757 0.01087 0.00681 + 2 2S -0.06334 0.32406 0.03350 + 3 3S -0.22887 0.06013 -0.05869 + 4 4PX 0.43291 -0.18764 -0.39973 + 5 4PY 0.01671 0.39930 0.00088 + 6 4PZ 0.35036 0.19189 -0.37526 + 7 5PX 0.65460 -0.32817 -0.65397 + 8 5PY -0.14015 1.07688 -0.09355 + 9 5PZ 0.43045 0.32942 -0.79199 + 10 6D 0 0.59860 0.45128 -0.72021 + 11 6D+1 0.03554 0.26309 0.03046 + 12 6D-1 0.28546 0.39340 -0.49789 + 13 6D+2 -0.40182 0.84646 0.59657 + 14 6D-2 0.67332 -0.12390 -0.30806 + 15 2 N 1S 0.00757 -0.01087 -0.00681 + 16 2S -0.06334 -0.32406 -0.03350 + 17 3S -0.22887 -0.06013 0.05869 + 18 4PX -0.43291 -0.18764 -0.39973 + 19 4PY -0.01671 0.39930 0.00088 + 20 4PZ 0.35036 -0.19189 0.37526 + 21 5PX -0.65460 -0.32817 -0.65397 + 22 5PY 0.14015 1.07688 -0.09355 + 23 5PZ 0.43045 -0.32942 0.79199 + 24 6D 0 0.59860 -0.45128 0.72021 + 25 6D+1 -0.03554 0.26309 0.03046 + 26 6D-1 -0.28546 0.39340 -0.49789 + 27 6D+2 -0.40182 -0.84646 -0.59657 + 28 6D-2 0.67332 0.12390 0.30806 + 29 3 H 1S -0.69289 -0.71513 0.99116 + 30 2S -0.19605 -0.25715 0.33947 + 31 3PX 0.03172 0.17467 -0.17760 + 32 3PY 0.26532 0.13216 -0.18720 + 33 3PZ 0.50054 0.50575 -0.62430 + 34 4 H 1S 0.98760 -0.68708 -0.96444 + 35 2S 0.26368 -0.28601 -0.31907 + 36 3PX 0.74109 -0.47643 -0.62734 + 37 3PY -0.01480 0.20492 0.28984 + 38 3PZ 0.18497 -0.15078 -0.10267 + 39 5 H 1S -0.69289 0.71513 -0.99116 + 40 2S -0.19605 0.25715 -0.33947 + 41 3PX -0.03172 0.17467 -0.17760 + 42 3PY -0.26532 0.13216 -0.18720 + 43 3PZ 0.50054 -0.50575 0.62430 + 44 6 H 1S 0.98760 0.68708 0.96444 + 45 2S 0.26368 0.28601 0.31907 + 46 3PX -0.74109 -0.47643 -0.62734 + 47 3PY 0.01480 0.20492 0.28984 + 48 3PZ 0.18497 0.15078 0.10267 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03598 + 2 2S -0.07238 0.19047 + 3 3S -0.08234 0.16767 0.17183 + 4 4PX -0.01354 0.03035 0.08656 0.25807 + 5 4PY -0.00890 0.01923 0.02816 0.02414 0.18886 + 6 4PZ 0.01514 -0.03584 -0.08941 -0.05024 -0.02562 + 7 5PX -0.01845 0.04388 0.08457 0.16861 0.03263 + 8 5PY -0.00738 0.02009 0.03400 0.03612 0.10846 + 9 5PZ 0.01883 -0.04632 -0.08651 -0.07284 -0.03877 + 10 6D 0 0.00085 -0.00155 -0.00189 0.00549 0.00718 + 11 6D+1 -0.00065 0.00175 0.00347 0.00558 0.00221 + 12 6D-1 -0.00010 0.00055 0.00130 0.00360 0.00574 + 13 6D+2 0.00122 -0.00184 -0.00280 -0.00899 0.01232 + 14 6D-2 0.00039 -0.00119 -0.00134 -0.00038 -0.00370 + 15 2 N 1S 0.00243 -0.00294 0.00129 -0.00052 0.02441 + 16 2S -0.00294 0.00115 -0.00445 -0.00124 -0.05330 + 17 3S 0.00129 -0.00445 -0.00345 0.01276 -0.03996 + 18 4PX 0.00052 0.00124 -0.01276 -0.00852 -0.00294 + 19 4PY -0.02441 0.05330 0.03996 -0.00294 -0.16067 + 20 4PZ -0.00225 0.00522 0.00644 -0.00103 -0.00650 + 21 5PX 0.00010 0.00135 -0.00905 -0.01700 -0.00965 + 22 5PY -0.01117 0.02633 0.02055 -0.00081 -0.08938 + 23 5PZ -0.00486 0.01227 0.01146 -0.00389 -0.01291 + 24 6D 0 0.00194 -0.00383 -0.00208 0.00172 0.00627 + 25 6D+1 -0.00021 0.00046 0.00014 0.00002 -0.00115 + 26 6D-1 -0.00014 0.00010 -0.00264 -0.00291 -0.00555 + 27 6D+2 0.00407 -0.00818 -0.00751 -0.00170 0.01018 + 28 6D-2 -0.00105 0.00238 0.00441 0.00975 -0.00195 + 29 3 H 1S -0.03214 0.06492 0.03078 0.04414 0.06125 + 30 2S 0.00005 -0.00018 -0.00667 0.01884 0.01937 + 31 3PX 0.00147 -0.00257 0.00153 0.00993 -0.00095 + 32 3PY 0.00208 -0.00391 -0.00172 -0.00098 0.00250 + 33 3PZ 0.00660 -0.01244 -0.00957 -0.00565 -0.00775 + 34 4 H 1S -0.03332 0.06998 0.02924 -0.17447 0.04651 + 35 2S -0.00033 0.00178 -0.00646 -0.05201 0.01646 + 36 3PX -0.00682 0.01303 0.00942 -0.01142 0.00647 + 37 3PY 0.00130 -0.00246 -0.00075 0.00677 0.00321 + 38 3PZ -0.00132 0.00227 -0.00180 -0.00864 0.00076 + 39 5 H 1S 0.00231 -0.00749 0.00525 0.01668 0.03443 + 40 2S -0.00096 0.00248 0.01086 0.01435 0.02077 + 41 3PX 0.00004 -0.00012 -0.00070 -0.00098 0.00032 + 42 3PY 0.00001 -0.00012 -0.00053 -0.00067 -0.00403 + 43 3PZ -0.00046 0.00144 0.00116 -0.00012 -0.00238 + 44 6 H 1S 0.00801 -0.01854 -0.03456 -0.02792 0.01808 + 45 2S 0.00285 -0.00556 -0.01109 -0.01442 0.01491 + 46 3PX -0.00040 0.00109 0.00178 -0.00052 -0.00155 + 47 3PY -0.00015 0.00043 0.00020 0.00064 -0.00370 + 48 3PZ 0.00011 -0.00033 -0.00058 -0.00053 0.00015 + 6 7 8 9 10 + 6 4PZ 0.26314 + 7 5PX -0.07382 0.12017 + 8 5PY -0.04710 0.03789 0.06778 + 9 5PZ 0.17614 -0.07700 -0.04660 0.12823 + 10 6D 0 0.01032 0.00219 0.00306 0.00507 0.00099 + 11 6D+1 -0.00480 0.00439 0.00213 -0.00413 0.00000 + 12 6D-1 -0.00021 0.00270 0.00316 -0.00079 0.00035 + 13 6D+2 -0.00150 -0.00474 0.00623 -0.00073 0.00025 + 14 6D-2 0.00359 -0.00067 -0.00255 0.00270 0.00007 + 15 2 N 1S -0.00225 -0.00010 0.01117 -0.00486 0.00194 + 16 2S 0.00522 -0.00135 -0.02633 0.01227 -0.00383 + 17 3S 0.00644 0.00905 -0.02055 0.01146 -0.00208 + 18 4PX 0.00103 -0.01700 -0.00081 0.00389 -0.00172 + 19 4PY 0.00650 -0.00965 -0.08938 0.01291 -0.00627 + 20 4PZ -0.00835 0.00027 0.00416 -0.01682 -0.00122 + 21 5PX -0.00027 -0.01835 -0.00493 0.00194 -0.00159 + 22 5PY -0.00416 -0.00493 -0.04809 0.00130 -0.00392 + 23 5PZ -0.01682 -0.00194 -0.00130 -0.01744 -0.00181 + 24 6D 0 -0.00122 0.00159 0.00392 -0.00181 0.00029 + 25 6D+1 0.00018 -0.00028 -0.00054 0.00002 -0.00006 + 26 6D-1 0.01024 -0.00378 -0.00440 0.00729 0.00018 + 27 6D+2 0.00082 -0.00170 0.00528 0.00080 0.00041 + 28 6D-2 -0.00261 0.00638 -0.00006 -0.00322 0.00006 + 29 3 H 1S 0.16997 0.01328 0.01840 0.08824 0.01140 + 30 2S 0.05759 0.00489 0.00507 0.03207 0.00410 + 31 3PX -0.00842 0.00696 0.00101 -0.00632 -0.00014 + 32 3PY -0.00859 0.00045 0.00217 -0.00498 -0.00030 + 33 3PZ -0.00953 -0.00381 -0.00383 -0.00318 -0.00083 + 34 4 H 1S -0.04086 -0.09096 0.02037 -0.01184 -0.00547 + 35 2S -0.01563 -0.02861 0.00761 -0.00401 -0.00159 + 36 3PX -0.00527 -0.00440 0.00365 -0.00349 -0.00040 + 37 3PY 0.00060 0.00396 0.00213 -0.00068 0.00035 + 38 3PZ 0.01002 -0.00644 -0.00123 0.00719 0.00025 + 39 5 H 1S -0.02977 0.02049 0.03002 -0.03088 -0.00048 + 40 2S -0.02282 0.01504 0.01668 -0.02130 0.00008 + 41 3PX -0.00045 -0.00085 0.00051 -0.00033 -0.00015 + 42 3PY 0.00155 -0.00074 -0.00211 0.00107 -0.00016 + 43 3PZ -0.00043 -0.00055 -0.00187 0.00018 0.00001 + 44 6 H 1S 0.01534 -0.02698 0.00758 0.01976 -0.00108 + 45 2S 0.00494 -0.01143 0.00651 0.00598 0.00013 + 46 3PX -0.00016 0.00009 -0.00110 -0.00065 0.00013 + 47 3PY -0.00083 0.00002 -0.00185 -0.00012 -0.00024 + 48 3PZ -0.00105 -0.00046 0.00054 -0.00083 -0.00016 + 11 12 13 14 15 + 11 6D+1 0.00019 + 12 6D-1 0.00012 0.00060 + 13 6D+2 -0.00006 0.00020 0.00139 + 14 6D-2 -0.00009 0.00003 -0.00033 0.00049 + 15 2 N 1S 0.00021 0.00014 0.00407 -0.00105 1.03598 + 16 2S -0.00046 -0.00010 -0.00818 0.00238 -0.07238 + 17 3S -0.00014 0.00264 -0.00751 0.00441 -0.08234 + 18 4PX 0.00002 -0.00291 0.00170 -0.00975 0.01354 + 19 4PY -0.00115 -0.00555 -0.01018 0.00195 0.00890 + 20 4PZ -0.00018 -0.01024 0.00082 -0.00261 0.01514 + 21 5PX -0.00028 -0.00378 0.00170 -0.00638 0.01845 + 22 5PY -0.00054 -0.00440 -0.00528 0.00006 0.00738 + 23 5PZ -0.00002 -0.00729 0.00080 -0.00322 0.01883 + 24 6D 0 0.00006 -0.00018 0.00041 0.00006 0.00085 + 25 6D+1 -0.00001 -0.00023 -0.00002 -0.00020 0.00065 + 26 6D-1 -0.00023 -0.00018 -0.00030 0.00008 0.00010 + 27 6D+2 0.00002 0.00030 0.00087 -0.00050 0.00122 + 28 6D-2 0.00020 -0.00008 -0.00050 -0.00001 0.00039 + 29 3 H 1S -0.00089 0.00389 0.00006 0.00153 0.00231 + 30 2S -0.00030 0.00183 -0.00014 0.00096 -0.00096 + 31 3PX 0.00028 0.00005 -0.00038 -0.00003 -0.00004 + 32 3PY 0.00011 0.00009 0.00031 -0.00011 -0.00001 + 33 3PZ -0.00006 -0.00029 -0.00008 0.00004 -0.00046 + 34 4 H 1S -0.00201 -0.00154 0.01025 -0.00287 0.00801 + 35 2S -0.00058 -0.00043 0.00348 -0.00113 0.00285 + 36 3PX -0.00005 0.00002 0.00081 -0.00021 0.00040 + 37 3PY 0.00013 0.00014 -0.00004 -0.00006 0.00015 + 38 3PZ -0.00028 -0.00001 0.00030 0.00007 0.00011 + 39 5 H 1S 0.00070 -0.00517 0.00020 0.00027 -0.03214 + 40 2S 0.00064 -0.00142 0.00087 -0.00009 0.00005 + 41 3PX -0.00001 -0.00035 0.00004 -0.00041 -0.00147 + 42 3PY -0.00007 -0.00044 -0.00034 0.00011 -0.00208 + 43 3PZ 0.00001 0.00027 0.00016 -0.00016 0.00660 + 44 6 H 1S -0.00041 0.00116 0.00116 -0.00653 -0.03332 + 45 2S -0.00016 0.00068 0.00167 -0.00213 -0.00033 + 46 3PX -0.00003 -0.00021 0.00020 0.00043 0.00682 + 47 3PY 0.00001 -0.00010 -0.00030 -0.00019 -0.00130 + 48 3PZ 0.00000 -0.00041 0.00002 -0.00036 -0.00132 + 16 17 18 19 20 + 16 2S 0.19047 + 17 3S 0.16767 0.17183 + 18 4PX -0.03035 -0.08656 0.25807 + 19 4PY -0.01923 -0.02816 0.02414 0.18886 + 20 4PZ -0.03584 -0.08941 0.05024 0.02562 0.26314 + 21 5PX -0.04388 -0.08457 0.16861 0.03263 0.07382 + 22 5PY -0.02009 -0.03400 0.03612 0.10846 0.04710 + 23 5PZ -0.04632 -0.08651 0.07284 0.03877 0.17614 + 24 6D 0 -0.00155 -0.00189 -0.00549 -0.00718 0.01032 + 25 6D+1 -0.00175 -0.00347 0.00558 0.00221 0.00480 + 26 6D-1 -0.00055 -0.00130 0.00360 0.00574 0.00021 + 27 6D+2 -0.00184 -0.00280 0.00899 -0.01232 -0.00150 + 28 6D-2 -0.00119 -0.00134 0.00038 0.00370 0.00359 + 29 3 H 1S -0.00749 0.00525 -0.01668 -0.03443 -0.02977 + 30 2S 0.00248 0.01086 -0.01435 -0.02077 -0.02282 + 31 3PX 0.00012 0.00070 -0.00098 0.00032 0.00045 + 32 3PY 0.00012 0.00053 -0.00067 -0.00403 -0.00155 + 33 3PZ 0.00144 0.00116 0.00012 0.00238 -0.00043 + 34 4 H 1S -0.01854 -0.03456 0.02792 -0.01808 0.01534 + 35 2S -0.00556 -0.01109 0.01442 -0.01491 0.00494 + 36 3PX -0.00109 -0.00178 -0.00052 -0.00155 0.00016 + 37 3PY -0.00043 -0.00020 0.00064 -0.00370 0.00083 + 38 3PZ -0.00033 -0.00058 0.00053 -0.00015 -0.00105 + 39 5 H 1S 0.06492 0.03078 -0.04414 -0.06125 0.16997 + 40 2S -0.00018 -0.00667 -0.01884 -0.01937 0.05759 + 41 3PX 0.00257 -0.00153 0.00993 -0.00095 0.00842 + 42 3PY 0.00391 0.00172 -0.00098 0.00250 0.00859 + 43 3PZ -0.01244 -0.00957 0.00565 0.00775 -0.00953 + 44 6 H 1S 0.06998 0.02924 0.17447 -0.04651 -0.04086 + 45 2S 0.00178 -0.00646 0.05201 -0.01646 -0.01563 + 46 3PX -0.01303 -0.00942 -0.01142 0.00647 0.00527 + 47 3PY 0.00246 0.00075 0.00677 0.00321 -0.00060 + 48 3PZ 0.00227 -0.00180 0.00864 -0.00076 0.01002 + 21 22 23 24 25 + 21 5PX 0.12017 + 22 5PY 0.03789 0.06778 + 23 5PZ 0.07700 0.04660 0.12823 + 24 6D 0 -0.00219 -0.00306 0.00507 0.00099 + 25 6D+1 0.00439 0.00213 0.00413 0.00000 0.00019 + 26 6D-1 0.00270 0.00316 0.00079 -0.00035 0.00012 + 27 6D+2 0.00474 -0.00623 -0.00073 0.00025 0.00006 + 28 6D-2 0.00067 0.00255 0.00270 0.00007 0.00009 + 29 3 H 1S -0.02049 -0.03002 -0.03088 -0.00048 -0.00070 + 30 2S -0.01504 -0.01668 -0.02130 0.00008 -0.00064 + 31 3PX -0.00085 0.00051 0.00033 0.00015 -0.00001 + 32 3PY -0.00074 -0.00211 -0.00107 0.00016 -0.00007 + 33 3PZ 0.00055 0.00187 0.00018 0.00001 -0.00001 + 34 4 H 1S 0.02698 -0.00758 0.01976 -0.00108 0.00041 + 35 2S 0.01143 -0.00651 0.00598 0.00013 0.00016 + 36 3PX 0.00009 -0.00110 0.00065 -0.00013 -0.00003 + 37 3PY 0.00002 -0.00185 0.00012 0.00024 0.00001 + 38 3PZ 0.00046 -0.00054 -0.00083 -0.00016 0.00000 + 39 5 H 1S -0.01328 -0.01840 0.08824 0.01140 0.00089 + 40 2S -0.00489 -0.00507 0.03207 0.00410 0.00030 + 41 3PX 0.00696 0.00101 0.00632 0.00014 0.00028 + 42 3PY 0.00045 0.00217 0.00498 0.00030 0.00011 + 43 3PZ 0.00381 0.00383 -0.00318 -0.00083 0.00006 + 44 6 H 1S 0.09096 -0.02037 -0.01184 -0.00547 0.00201 + 45 2S 0.02861 -0.00761 -0.00401 -0.00159 0.00058 + 46 3PX -0.00440 0.00365 0.00349 0.00040 -0.00005 + 47 3PY 0.00396 0.00213 0.00068 -0.00035 0.00013 + 48 3PZ 0.00644 0.00123 0.00719 0.00025 0.00028 + 26 27 28 29 30 + 26 6D-1 0.00060 + 27 6D+2 -0.00020 0.00139 + 28 6D-2 -0.00003 -0.00033 0.00049 + 29 3 H 1S 0.00517 0.00020 0.00027 0.19506 + 30 2S 0.00142 0.00087 -0.00009 0.05871 0.02099 + 31 3PX -0.00035 -0.00004 0.00041 -0.00560 -0.00121 + 32 3PY -0.00044 0.00034 -0.00011 -0.00752 -0.00190 + 33 3PZ -0.00027 0.00016 -0.00016 -0.01670 -0.00414 + 34 4 H 1S -0.00116 0.00116 -0.00653 -0.03039 -0.02424 + 35 2S -0.00068 0.00167 -0.00213 -0.01904 -0.00837 + 36 3PX -0.00021 -0.00020 -0.00043 0.00090 -0.00151 + 37 3PY -0.00010 0.00030 0.00019 0.00212 0.00114 + 38 3PZ 0.00041 0.00002 -0.00036 0.00702 0.00178 + 39 5 H 1S -0.00389 0.00006 0.00153 -0.02007 -0.00954 + 40 2S -0.00183 -0.00014 0.00096 -0.00954 -0.00466 + 41 3PX 0.00005 0.00038 0.00003 -0.00152 -0.00103 + 42 3PY 0.00009 -0.00031 0.00011 -0.00100 -0.00062 + 43 3PZ 0.00029 -0.00008 0.00004 -0.00035 -0.00027 + 44 6 H 1S 0.00154 0.01025 -0.00287 0.00136 0.00080 + 45 2S 0.00043 0.00348 -0.00113 0.00256 0.00064 + 46 3PX 0.00002 -0.00081 0.00021 -0.00053 -0.00051 + 47 3PY 0.00014 0.00004 0.00006 -0.00183 -0.00074 + 48 3PZ 0.00001 0.00030 0.00007 -0.00211 -0.00122 + 31 32 33 34 35 + 31 3PX 0.00068 + 32 3PY 0.00028 0.00048 + 33 3PZ 0.00045 0.00065 0.00178 + 34 4 H 1S -0.00741 0.00161 -0.00083 0.19240 + 35 2S -0.00170 0.00116 0.00114 0.05124 0.01583 + 36 3PX -0.00064 0.00002 -0.00063 0.01749 0.00398 + 37 3PY 0.00025 0.00002 -0.00013 -0.00558 -0.00128 + 38 3PZ -0.00067 -0.00034 -0.00054 0.00581 0.00121 + 39 5 H 1S 0.00152 0.00100 -0.00035 0.00136 0.00256 + 40 2S 0.00103 0.00062 -0.00027 0.00080 0.00064 + 41 3PX -0.00004 -0.00001 0.00001 0.00193 0.00089 + 42 3PY -0.00001 -0.00013 0.00006 -0.00080 -0.00034 + 43 3PZ -0.00001 -0.00006 0.00008 0.00033 -0.00011 + 44 6 H 1S -0.00193 0.00080 0.00033 0.02786 0.01562 + 45 2S -0.00089 0.00034 -0.00011 0.01562 0.00679 + 46 3PX 0.00004 -0.00011 0.00002 -0.00019 -0.00067 + 47 3PY 0.00006 -0.00003 0.00015 -0.00066 -0.00010 + 48 3PZ 0.00000 0.00000 0.00005 0.00153 0.00077 + 36 37 38 39 40 + 36 3PX 0.00192 + 37 3PY -0.00049 0.00030 + 38 3PZ 0.00051 -0.00021 0.00069 + 39 5 H 1S 0.00053 0.00183 -0.00211 0.19506 + 40 2S 0.00051 0.00074 -0.00122 0.05871 0.02099 + 41 3PX 0.00004 0.00006 0.00000 0.00560 0.00121 + 42 3PY -0.00011 -0.00003 0.00000 0.00752 0.00190 + 43 3PZ -0.00002 -0.00015 0.00005 -0.01670 -0.00414 + 44 6 H 1S 0.00019 0.00066 0.00153 -0.03039 -0.02424 + 45 2S 0.00067 0.00010 0.00077 -0.01904 -0.00837 + 46 3PX 0.00007 -0.00013 -0.00001 -0.00090 0.00151 + 47 3PY -0.00013 -0.00003 -0.00007 -0.00212 -0.00114 + 48 3PZ 0.00001 0.00007 -0.00005 0.00702 0.00178 + 41 42 43 44 45 + 41 3PX 0.00068 + 42 3PY 0.00028 0.00048 + 43 3PZ -0.00045 -0.00065 0.00178 + 44 6 H 1S 0.00741 -0.00161 -0.00083 0.19240 + 45 2S 0.00170 -0.00116 0.00114 0.05124 0.01583 + 46 3PX -0.00064 0.00002 0.00063 -0.01749 -0.00398 + 47 3PY 0.00025 0.00002 0.00013 0.00558 0.00128 + 48 3PZ 0.00067 0.00034 -0.00054 0.00581 0.00121 + 46 47 48 + 46 3PX 0.00192 + 47 3PY -0.00049 0.00030 + 48 3PZ -0.00051 0.00021 0.00069 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03598 + 2 2S -0.07238 0.19047 + 3 3S -0.08234 0.16767 0.17183 + 4 4PX -0.01354 0.03035 0.08656 0.25807 + 5 4PY -0.00890 0.01923 0.02816 0.02414 0.18886 + 6 4PZ 0.01514 -0.03584 -0.08941 -0.05024 -0.02562 + 7 5PX -0.01845 0.04388 0.08457 0.16861 0.03263 + 8 5PY -0.00738 0.02009 0.03400 0.03612 0.10846 + 9 5PZ 0.01883 -0.04632 -0.08651 -0.07284 -0.03877 + 10 6D 0 0.00085 -0.00155 -0.00189 0.00549 0.00718 + 11 6D+1 -0.00065 0.00175 0.00347 0.00558 0.00221 + 12 6D-1 -0.00010 0.00055 0.00130 0.00360 0.00574 + 13 6D+2 0.00122 -0.00184 -0.00280 -0.00899 0.01232 + 14 6D-2 0.00039 -0.00119 -0.00134 -0.00038 -0.00370 + 15 2 N 1S 0.00243 -0.00294 0.00129 -0.00052 0.02441 + 16 2S -0.00294 0.00115 -0.00445 -0.00124 -0.05330 + 17 3S 0.00129 -0.00445 -0.00345 0.01276 -0.03996 + 18 4PX 0.00052 0.00124 -0.01276 -0.00852 -0.00294 + 19 4PY -0.02441 0.05330 0.03996 -0.00294 -0.16067 + 20 4PZ -0.00225 0.00522 0.00644 -0.00103 -0.00650 + 21 5PX 0.00010 0.00135 -0.00905 -0.01700 -0.00965 + 22 5PY -0.01117 0.02633 0.02055 -0.00081 -0.08938 + 23 5PZ -0.00486 0.01227 0.01146 -0.00389 -0.01291 + 24 6D 0 0.00194 -0.00383 -0.00208 0.00172 0.00627 + 25 6D+1 -0.00021 0.00046 0.00014 0.00002 -0.00115 + 26 6D-1 -0.00014 0.00010 -0.00264 -0.00291 -0.00555 + 27 6D+2 0.00407 -0.00818 -0.00751 -0.00170 0.01018 + 28 6D-2 -0.00105 0.00238 0.00441 0.00975 -0.00195 + 29 3 H 1S -0.03214 0.06492 0.03078 0.04414 0.06125 + 30 2S 0.00005 -0.00018 -0.00667 0.01884 0.01937 + 31 3PX 0.00147 -0.00257 0.00153 0.00993 -0.00095 + 32 3PY 0.00208 -0.00391 -0.00172 -0.00098 0.00250 + 33 3PZ 0.00660 -0.01244 -0.00957 -0.00565 -0.00775 + 34 4 H 1S -0.03332 0.06998 0.02924 -0.17447 0.04651 + 35 2S -0.00033 0.00178 -0.00646 -0.05201 0.01646 + 36 3PX -0.00682 0.01303 0.00942 -0.01142 0.00647 + 37 3PY 0.00130 -0.00246 -0.00075 0.00677 0.00321 + 38 3PZ -0.00132 0.00227 -0.00180 -0.00864 0.00076 + 39 5 H 1S 0.00231 -0.00749 0.00525 0.01668 0.03443 + 40 2S -0.00096 0.00248 0.01086 0.01435 0.02077 + 41 3PX 0.00004 -0.00012 -0.00070 -0.00098 0.00032 + 42 3PY 0.00001 -0.00012 -0.00053 -0.00067 -0.00403 + 43 3PZ -0.00046 0.00144 0.00116 -0.00012 -0.00238 + 44 6 H 1S 0.00801 -0.01854 -0.03456 -0.02792 0.01808 + 45 2S 0.00285 -0.00556 -0.01109 -0.01442 0.01491 + 46 3PX -0.00040 0.00109 0.00178 -0.00052 -0.00155 + 47 3PY -0.00015 0.00043 0.00020 0.00064 -0.00370 + 48 3PZ 0.00011 -0.00033 -0.00058 -0.00053 0.00015 + 6 7 8 9 10 + 6 4PZ 0.26314 + 7 5PX -0.07382 0.12017 + 8 5PY -0.04710 0.03789 0.06778 + 9 5PZ 0.17614 -0.07700 -0.04660 0.12823 + 10 6D 0 0.01032 0.00219 0.00306 0.00507 0.00099 + 11 6D+1 -0.00480 0.00439 0.00213 -0.00413 0.00000 + 12 6D-1 -0.00021 0.00270 0.00316 -0.00079 0.00035 + 13 6D+2 -0.00150 -0.00474 0.00623 -0.00073 0.00025 + 14 6D-2 0.00359 -0.00067 -0.00255 0.00270 0.00007 + 15 2 N 1S -0.00225 -0.00010 0.01117 -0.00486 0.00194 + 16 2S 0.00522 -0.00135 -0.02633 0.01227 -0.00383 + 17 3S 0.00644 0.00905 -0.02055 0.01146 -0.00208 + 18 4PX 0.00103 -0.01700 -0.00081 0.00389 -0.00172 + 19 4PY 0.00650 -0.00965 -0.08938 0.01291 -0.00627 + 20 4PZ -0.00835 0.00027 0.00416 -0.01682 -0.00122 + 21 5PX -0.00027 -0.01835 -0.00493 0.00194 -0.00159 + 22 5PY -0.00416 -0.00493 -0.04809 0.00130 -0.00392 + 23 5PZ -0.01682 -0.00194 -0.00130 -0.01744 -0.00181 + 24 6D 0 -0.00122 0.00159 0.00392 -0.00181 0.00029 + 25 6D+1 0.00018 -0.00028 -0.00054 0.00002 -0.00006 + 26 6D-1 0.01024 -0.00378 -0.00440 0.00729 0.00018 + 27 6D+2 0.00082 -0.00170 0.00528 0.00080 0.00041 + 28 6D-2 -0.00261 0.00638 -0.00006 -0.00322 0.00006 + 29 3 H 1S 0.16997 0.01328 0.01840 0.08824 0.01140 + 30 2S 0.05759 0.00489 0.00507 0.03207 0.00410 + 31 3PX -0.00842 0.00696 0.00101 -0.00632 -0.00014 + 32 3PY -0.00859 0.00045 0.00217 -0.00498 -0.00030 + 33 3PZ -0.00953 -0.00381 -0.00383 -0.00318 -0.00083 + 34 4 H 1S -0.04086 -0.09096 0.02037 -0.01184 -0.00547 + 35 2S -0.01563 -0.02861 0.00761 -0.00401 -0.00159 + 36 3PX -0.00527 -0.00440 0.00365 -0.00349 -0.00040 + 37 3PY 0.00060 0.00396 0.00213 -0.00068 0.00035 + 38 3PZ 0.01002 -0.00644 -0.00123 0.00719 0.00025 + 39 5 H 1S -0.02977 0.02049 0.03002 -0.03088 -0.00048 + 40 2S -0.02282 0.01504 0.01668 -0.02130 0.00008 + 41 3PX -0.00045 -0.00085 0.00051 -0.00033 -0.00015 + 42 3PY 0.00155 -0.00074 -0.00211 0.00107 -0.00016 + 43 3PZ -0.00043 -0.00055 -0.00187 0.00018 0.00001 + 44 6 H 1S 0.01534 -0.02698 0.00758 0.01976 -0.00108 + 45 2S 0.00494 -0.01143 0.00651 0.00598 0.00013 + 46 3PX -0.00016 0.00009 -0.00110 -0.00065 0.00013 + 47 3PY -0.00083 0.00002 -0.00185 -0.00012 -0.00024 + 48 3PZ -0.00105 -0.00046 0.00054 -0.00083 -0.00016 + 11 12 13 14 15 + 11 6D+1 0.00019 + 12 6D-1 0.00012 0.00060 + 13 6D+2 -0.00006 0.00020 0.00139 + 14 6D-2 -0.00009 0.00003 -0.00033 0.00049 + 15 2 N 1S 0.00021 0.00014 0.00407 -0.00105 1.03598 + 16 2S -0.00046 -0.00010 -0.00818 0.00238 -0.07238 + 17 3S -0.00014 0.00264 -0.00751 0.00441 -0.08234 + 18 4PX 0.00002 -0.00291 0.00170 -0.00975 0.01354 + 19 4PY -0.00115 -0.00555 -0.01018 0.00195 0.00890 + 20 4PZ -0.00018 -0.01024 0.00082 -0.00261 0.01514 + 21 5PX -0.00028 -0.00378 0.00170 -0.00638 0.01845 + 22 5PY -0.00054 -0.00440 -0.00528 0.00006 0.00738 + 23 5PZ -0.00002 -0.00729 0.00080 -0.00322 0.01883 + 24 6D 0 0.00006 -0.00018 0.00041 0.00006 0.00085 + 25 6D+1 -0.00001 -0.00023 -0.00002 -0.00020 0.00065 + 26 6D-1 -0.00023 -0.00018 -0.00030 0.00008 0.00010 + 27 6D+2 0.00002 0.00030 0.00087 -0.00050 0.00122 + 28 6D-2 0.00020 -0.00008 -0.00050 -0.00001 0.00039 + 29 3 H 1S -0.00089 0.00389 0.00006 0.00153 0.00231 + 30 2S -0.00030 0.00183 -0.00014 0.00096 -0.00096 + 31 3PX 0.00028 0.00005 -0.00038 -0.00003 -0.00004 + 32 3PY 0.00011 0.00009 0.00031 -0.00011 -0.00001 + 33 3PZ -0.00006 -0.00029 -0.00008 0.00004 -0.00046 + 34 4 H 1S -0.00201 -0.00154 0.01025 -0.00287 0.00801 + 35 2S -0.00058 -0.00043 0.00348 -0.00113 0.00285 + 36 3PX -0.00005 0.00002 0.00081 -0.00021 0.00040 + 37 3PY 0.00013 0.00014 -0.00004 -0.00006 0.00015 + 38 3PZ -0.00028 -0.00001 0.00030 0.00007 0.00011 + 39 5 H 1S 0.00070 -0.00517 0.00020 0.00027 -0.03214 + 40 2S 0.00064 -0.00142 0.00087 -0.00009 0.00005 + 41 3PX -0.00001 -0.00035 0.00004 -0.00041 -0.00147 + 42 3PY -0.00007 -0.00044 -0.00034 0.00011 -0.00208 + 43 3PZ 0.00001 0.00027 0.00016 -0.00016 0.00660 + 44 6 H 1S -0.00041 0.00116 0.00116 -0.00653 -0.03332 + 45 2S -0.00016 0.00068 0.00167 -0.00213 -0.00033 + 46 3PX -0.00003 -0.00021 0.00020 0.00043 0.00682 + 47 3PY 0.00001 -0.00010 -0.00030 -0.00019 -0.00130 + 48 3PZ 0.00000 -0.00041 0.00002 -0.00036 -0.00132 + 16 17 18 19 20 + 16 2S 0.19047 + 17 3S 0.16767 0.17183 + 18 4PX -0.03035 -0.08656 0.25807 + 19 4PY -0.01923 -0.02816 0.02414 0.18886 + 20 4PZ -0.03584 -0.08941 0.05024 0.02562 0.26314 + 21 5PX -0.04388 -0.08457 0.16861 0.03263 0.07382 + 22 5PY -0.02009 -0.03400 0.03612 0.10846 0.04710 + 23 5PZ -0.04632 -0.08651 0.07284 0.03877 0.17614 + 24 6D 0 -0.00155 -0.00189 -0.00549 -0.00718 0.01032 + 25 6D+1 -0.00175 -0.00347 0.00558 0.00221 0.00480 + 26 6D-1 -0.00055 -0.00130 0.00360 0.00574 0.00021 + 27 6D+2 -0.00184 -0.00280 0.00899 -0.01232 -0.00150 + 28 6D-2 -0.00119 -0.00134 0.00038 0.00370 0.00359 + 29 3 H 1S -0.00749 0.00525 -0.01668 -0.03443 -0.02977 + 30 2S 0.00248 0.01086 -0.01435 -0.02077 -0.02282 + 31 3PX 0.00012 0.00070 -0.00098 0.00032 0.00045 + 32 3PY 0.00012 0.00053 -0.00067 -0.00403 -0.00155 + 33 3PZ 0.00144 0.00116 0.00012 0.00238 -0.00043 + 34 4 H 1S -0.01854 -0.03456 0.02792 -0.01808 0.01534 + 35 2S -0.00556 -0.01109 0.01442 -0.01491 0.00494 + 36 3PX -0.00109 -0.00178 -0.00052 -0.00155 0.00016 + 37 3PY -0.00043 -0.00020 0.00064 -0.00370 0.00083 + 38 3PZ -0.00033 -0.00058 0.00053 -0.00015 -0.00105 + 39 5 H 1S 0.06492 0.03078 -0.04414 -0.06125 0.16997 + 40 2S -0.00018 -0.00667 -0.01884 -0.01937 0.05759 + 41 3PX 0.00257 -0.00153 0.00993 -0.00095 0.00842 + 42 3PY 0.00391 0.00172 -0.00098 0.00250 0.00859 + 43 3PZ -0.01244 -0.00957 0.00565 0.00775 -0.00953 + 44 6 H 1S 0.06998 0.02924 0.17447 -0.04651 -0.04086 + 45 2S 0.00178 -0.00646 0.05201 -0.01646 -0.01563 + 46 3PX -0.01303 -0.00942 -0.01142 0.00647 0.00527 + 47 3PY 0.00246 0.00075 0.00677 0.00321 -0.00060 + 48 3PZ 0.00227 -0.00180 0.00864 -0.00076 0.01002 + 21 22 23 24 25 + 21 5PX 0.12017 + 22 5PY 0.03789 0.06778 + 23 5PZ 0.07700 0.04660 0.12823 + 24 6D 0 -0.00219 -0.00306 0.00507 0.00099 + 25 6D+1 0.00439 0.00213 0.00413 0.00000 0.00019 + 26 6D-1 0.00270 0.00316 0.00079 -0.00035 0.00012 + 27 6D+2 0.00474 -0.00623 -0.00073 0.00025 0.00006 + 28 6D-2 0.00067 0.00255 0.00270 0.00007 0.00009 + 29 3 H 1S -0.02049 -0.03002 -0.03088 -0.00048 -0.00070 + 30 2S -0.01504 -0.01668 -0.02130 0.00008 -0.00064 + 31 3PX -0.00085 0.00051 0.00033 0.00015 -0.00001 + 32 3PY -0.00074 -0.00211 -0.00107 0.00016 -0.00007 + 33 3PZ 0.00055 0.00187 0.00018 0.00001 -0.00001 + 34 4 H 1S 0.02698 -0.00758 0.01976 -0.00108 0.00041 + 35 2S 0.01143 -0.00651 0.00598 0.00013 0.00016 + 36 3PX 0.00009 -0.00110 0.00065 -0.00013 -0.00003 + 37 3PY 0.00002 -0.00185 0.00012 0.00024 0.00001 + 38 3PZ 0.00046 -0.00054 -0.00083 -0.00016 0.00000 + 39 5 H 1S -0.01328 -0.01840 0.08824 0.01140 0.00089 + 40 2S -0.00489 -0.00507 0.03207 0.00410 0.00030 + 41 3PX 0.00696 0.00101 0.00632 0.00014 0.00028 + 42 3PY 0.00045 0.00217 0.00498 0.00030 0.00011 + 43 3PZ 0.00381 0.00383 -0.00318 -0.00083 0.00006 + 44 6 H 1S 0.09096 -0.02037 -0.01184 -0.00547 0.00201 + 45 2S 0.02861 -0.00761 -0.00401 -0.00159 0.00058 + 46 3PX -0.00440 0.00365 0.00349 0.00040 -0.00005 + 47 3PY 0.00396 0.00213 0.00068 -0.00035 0.00013 + 48 3PZ 0.00644 0.00123 0.00719 0.00025 0.00028 + 26 27 28 29 30 + 26 6D-1 0.00060 + 27 6D+2 -0.00020 0.00139 + 28 6D-2 -0.00003 -0.00033 0.00049 + 29 3 H 1S 0.00517 0.00020 0.00027 0.19506 + 30 2S 0.00142 0.00087 -0.00009 0.05871 0.02099 + 31 3PX -0.00035 -0.00004 0.00041 -0.00560 -0.00121 + 32 3PY -0.00044 0.00034 -0.00011 -0.00752 -0.00190 + 33 3PZ -0.00027 0.00016 -0.00016 -0.01670 -0.00414 + 34 4 H 1S -0.00116 0.00116 -0.00653 -0.03039 -0.02424 + 35 2S -0.00068 0.00167 -0.00213 -0.01904 -0.00837 + 36 3PX -0.00021 -0.00020 -0.00043 0.00090 -0.00151 + 37 3PY -0.00010 0.00030 0.00019 0.00212 0.00114 + 38 3PZ 0.00041 0.00002 -0.00036 0.00702 0.00178 + 39 5 H 1S -0.00389 0.00006 0.00153 -0.02007 -0.00954 + 40 2S -0.00183 -0.00014 0.00096 -0.00954 -0.00466 + 41 3PX 0.00005 0.00038 0.00003 -0.00152 -0.00103 + 42 3PY 0.00009 -0.00031 0.00011 -0.00100 -0.00062 + 43 3PZ 0.00029 -0.00008 0.00004 -0.00035 -0.00027 + 44 6 H 1S 0.00154 0.01025 -0.00287 0.00136 0.00080 + 45 2S 0.00043 0.00348 -0.00113 0.00256 0.00064 + 46 3PX 0.00002 -0.00081 0.00021 -0.00053 -0.00051 + 47 3PY 0.00014 0.00004 0.00006 -0.00183 -0.00074 + 48 3PZ 0.00001 0.00030 0.00007 -0.00211 -0.00122 + 31 32 33 34 35 + 31 3PX 0.00068 + 32 3PY 0.00028 0.00048 + 33 3PZ 0.00045 0.00065 0.00178 + 34 4 H 1S -0.00741 0.00161 -0.00083 0.19240 + 35 2S -0.00170 0.00116 0.00114 0.05124 0.01583 + 36 3PX -0.00064 0.00002 -0.00063 0.01749 0.00398 + 37 3PY 0.00025 0.00002 -0.00013 -0.00558 -0.00128 + 38 3PZ -0.00067 -0.00034 -0.00054 0.00581 0.00121 + 39 5 H 1S 0.00152 0.00100 -0.00035 0.00136 0.00256 + 40 2S 0.00103 0.00062 -0.00027 0.00080 0.00064 + 41 3PX -0.00004 -0.00001 0.00001 0.00193 0.00089 + 42 3PY -0.00001 -0.00013 0.00006 -0.00080 -0.00034 + 43 3PZ -0.00001 -0.00006 0.00008 0.00033 -0.00011 + 44 6 H 1S -0.00193 0.00080 0.00033 0.02786 0.01562 + 45 2S -0.00089 0.00034 -0.00011 0.01562 0.00679 + 46 3PX 0.00004 -0.00011 0.00002 -0.00019 -0.00067 + 47 3PY 0.00006 -0.00003 0.00015 -0.00066 -0.00010 + 48 3PZ 0.00000 0.00000 0.00005 0.00153 0.00077 + 36 37 38 39 40 + 36 3PX 0.00192 + 37 3PY -0.00049 0.00030 + 38 3PZ 0.00051 -0.00021 0.00069 + 39 5 H 1S 0.00053 0.00183 -0.00211 0.19506 + 40 2S 0.00051 0.00074 -0.00122 0.05871 0.02099 + 41 3PX 0.00004 0.00006 0.00000 0.00560 0.00121 + 42 3PY -0.00011 -0.00003 0.00000 0.00752 0.00190 + 43 3PZ -0.00002 -0.00015 0.00005 -0.01670 -0.00414 + 44 6 H 1S 0.00019 0.00066 0.00153 -0.03039 -0.02424 + 45 2S 0.00067 0.00010 0.00077 -0.01904 -0.00837 + 46 3PX 0.00007 -0.00013 -0.00001 -0.00090 0.00151 + 47 3PY -0.00013 -0.00003 -0.00007 -0.00212 -0.00114 + 48 3PZ 0.00001 0.00007 -0.00005 0.00702 0.00178 + 41 42 43 44 45 + 41 3PX 0.00068 + 42 3PY 0.00028 0.00048 + 43 3PZ -0.00045 -0.00065 0.00178 + 44 6 H 1S 0.00741 -0.00161 -0.00083 0.19240 + 45 2S 0.00170 -0.00116 0.00114 0.05124 0.01583 + 46 3PX -0.00064 0.00002 0.00063 -0.01749 -0.00398 + 47 3PY 0.00025 0.00002 0.00013 0.00558 0.00128 + 48 3PZ 0.00067 0.00034 -0.00054 0.00581 0.00121 + 46 47 48 + 46 3PX 0.00192 + 47 3PY -0.00049 0.00030 + 48 3PZ -0.00051 0.00021 0.00069 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07195 + 2 2S -0.03133 0.38093 + 3 3S -0.02993 0.26668 0.34366 + 4 4PX 0.00000 0.00000 0.00000 0.51613 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.37771 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.17609 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11326 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 -0.00002 0.00009 0.00000 -0.00036 + 16 2S -0.00002 0.00017 -0.00202 0.00000 0.01242 + 17 3S 0.00009 -0.00202 -0.00301 0.00000 0.01467 + 18 4PX 0.00000 0.00000 0.00000 -0.00056 0.00000 + 19 4PY -0.00036 0.01242 0.01467 0.00000 0.05492 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.00489 0.00000 + 22 5PY -0.00206 0.02352 0.02337 0.00000 0.04046 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 -0.00004 0.00072 0.00027 0.00000 0.00152 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00016 0.00268 0.00171 0.00000 0.00428 + 28 6D-2 0.00000 0.00000 0.00000 0.00195 0.00000 + 29 3 H 1S -0.00328 0.04114 0.02979 0.00641 0.01474 + 30 2S 0.00001 -0.00014 -0.00929 0.00120 0.00205 + 31 3PX -0.00007 0.00050 -0.00022 0.00347 0.00009 + 32 3PY -0.00016 0.00125 0.00041 0.00010 0.00061 + 33 3PZ -0.00122 0.00976 0.00555 0.00139 0.00315 + 34 4 H 1S -0.00345 0.04472 0.02843 0.10725 0.00884 + 35 2S -0.00005 0.00146 -0.00901 0.01396 0.00137 + 36 3PX -0.00133 0.01065 0.00567 0.00752 0.00215 + 37 3PY -0.00008 0.00062 0.00014 0.00225 0.00100 + 38 3PZ -0.00006 0.00041 -0.00024 0.00203 0.00006 + 39 5 H 1S 0.00000 -0.00020 0.00090 -0.00008 -0.00128 + 40 2S -0.00004 0.00063 0.00622 -0.00028 -0.00320 + 41 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 42 3PY 0.00000 0.00000 -0.00009 0.00000 0.00017 + 43 3PZ 0.00000 -0.00002 -0.00010 0.00000 -0.00006 + 44 6 H 1S 0.00001 -0.00062 -0.00679 -0.00070 -0.00083 + 45 2S 0.00013 -0.00154 -0.00681 -0.00128 -0.00241 + 46 3PX 0.00000 -0.00002 -0.00018 0.00001 -0.00005 + 47 3PY 0.00000 0.00002 0.00004 0.00002 0.00019 + 48 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.52629 + 7 5PX 0.00000 0.24033 + 8 5PY 0.00000 0.00000 0.13557 + 9 5PZ 0.18394 0.00000 0.00000 0.25647 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00197 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 -0.00206 0.00000 -0.00004 + 16 2S 0.00000 0.00000 0.02352 0.00000 0.00072 + 17 3S 0.00000 0.00000 0.02337 0.00000 0.00027 + 18 4PX 0.00000 -0.00489 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.04046 0.00000 0.00152 + 20 4PZ -0.00055 0.00000 0.00000 -0.00484 0.00000 + 21 5PX 0.00000 -0.01640 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.02626 0.00000 0.00021 + 23 5PZ -0.00484 0.00000 0.00000 -0.01559 0.00000 + 24 6D 0 0.00000 0.00000 0.00021 0.00000 0.00006 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00205 0.00000 0.00000 0.00255 0.00000 + 27 6D+2 0.00000 0.00000 0.00050 0.00000 0.00007 + 28 6D-2 0.00000 0.00223 0.00000 0.00000 0.00000 + 29 3 H 1S 0.10025 0.00359 0.00825 0.09699 0.00518 + 30 2S 0.01493 0.00099 0.00169 0.02624 0.00026 + 31 3PX 0.00206 0.00457 -0.00007 0.00111 0.00004 + 32 3PY 0.00349 -0.00003 0.00126 0.00144 0.00015 + 33 3PZ 0.00559 0.00067 0.00111 0.00003 0.00002 + 34 4 H 1S 0.00551 0.10363 0.00717 0.00296 0.00151 + 35 2S 0.00092 0.02421 0.00199 0.00074 0.00006 + 36 3PX 0.00124 0.00025 0.00086 0.00058 0.00004 + 37 3PY 0.00004 0.00093 0.00135 -0.00003 0.00001 + 38 3PZ 0.00364 0.00107 -0.00006 0.00480 -0.00008 + 39 5 H 1S -0.00056 -0.00100 -0.01176 -0.00614 0.00001 + 40 2S -0.00178 -0.00126 -0.01116 -0.00724 0.00000 + 41 3PX 0.00000 -0.00008 -0.00003 -0.00001 0.00000 + 42 3PY 0.00004 0.00004 0.00066 0.00023 0.00000 + 43 3PZ 0.00000 -0.00001 -0.00040 0.00000 0.00000 + 44 6 H 1S -0.00008 -0.00631 -0.00323 -0.00101 0.00005 + 45 2S -0.00010 -0.00429 -0.00446 -0.00049 -0.00001 + 46 3PX 0.00000 0.00000 -0.00027 -0.00002 0.00000 + 47 3PY 0.00001 0.00001 0.00059 0.00001 0.00001 + 48 3PZ -0.00001 -0.00001 -0.00003 -0.00010 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00038 + 12 6D-1 0.00000 0.00119 + 13 6D+2 0.00000 0.00000 0.00279 + 14 6D-2 0.00000 0.00000 0.00000 0.00097 + 15 2 N 1S 0.00000 0.00000 -0.00016 0.00000 2.07195 + 16 2S 0.00000 0.00000 0.00268 0.00000 -0.03133 + 17 3S 0.00000 0.00000 0.00171 0.00000 -0.02993 + 18 4PX 0.00000 0.00000 0.00000 0.00195 0.00000 + 19 4PY 0.00000 0.00000 0.00428 0.00000 0.00000 + 20 4PZ 0.00000 0.00205 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00223 0.00000 + 22 5PY 0.00000 0.00000 0.00050 0.00000 0.00000 + 23 5PZ 0.00000 0.00255 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00007 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00009 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00035 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00020 0.00141 0.00000 0.00014 0.00000 + 30 2S -0.00001 0.00009 0.00000 0.00001 -0.00004 + 31 3PX 0.00017 -0.00001 -0.00007 -0.00001 0.00000 + 32 3PY -0.00002 0.00004 -0.00008 -0.00001 0.00000 + 33 3PZ 0.00001 0.00011 -0.00001 -0.00001 0.00000 + 34 4 H 1S -0.00042 0.00010 0.00443 0.00085 0.00001 + 35 2S -0.00002 0.00000 0.00021 0.00005 0.00013 + 36 3PX -0.00001 0.00000 0.00007 0.00007 0.00000 + 37 3PY -0.00002 -0.00002 0.00002 0.00004 0.00000 + 38 3PZ 0.00018 0.00000 0.00006 -0.00001 0.00000 + 39 5 H 1S 0.00000 0.00026 -0.00001 0.00000 -0.00328 + 40 2S -0.00001 0.00011 -0.00006 0.00000 0.00001 + 41 3PX 0.00000 0.00000 0.00000 0.00001 -0.00007 + 42 3PY 0.00000 0.00003 0.00002 0.00000 -0.00016 + 43 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00122 + 44 6 H 1S 0.00000 0.00002 -0.00005 0.00042 -0.00345 + 45 2S 0.00000 0.00001 -0.00009 0.00017 -0.00005 + 46 3PX 0.00000 0.00000 0.00001 0.00002 -0.00133 + 47 3PY 0.00000 0.00000 0.00001 0.00002 -0.00008 + 48 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00006 + 16 17 18 19 20 + 16 2S 0.38093 + 17 3S 0.26668 0.34366 + 18 4PX 0.00000 0.00000 0.51613 + 19 4PY 0.00000 0.00000 0.00000 0.37771 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52629 + 21 5PX 0.00000 0.00000 0.17609 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11326 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18394 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00020 0.00090 -0.00008 -0.00128 -0.00056 + 30 2S 0.00063 0.00622 -0.00028 -0.00320 -0.00178 + 31 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 32 3PY 0.00000 -0.00009 0.00000 0.00017 0.00004 + 33 3PZ -0.00002 -0.00010 0.00000 -0.00006 0.00000 + 34 4 H 1S -0.00062 -0.00679 -0.00070 -0.00083 -0.00008 + 35 2S -0.00154 -0.00681 -0.00128 -0.00241 -0.00010 + 36 3PX -0.00002 -0.00018 0.00001 -0.00005 0.00000 + 37 3PY 0.00002 0.00004 0.00002 0.00019 0.00001 + 38 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 + 39 5 H 1S 0.04114 0.02979 0.00641 0.01474 0.10025 + 40 2S -0.00014 -0.00929 0.00120 0.00205 0.01493 + 41 3PX 0.00050 -0.00022 0.00347 0.00009 0.00206 + 42 3PY 0.00125 0.00041 0.00010 0.00061 0.00349 + 43 3PZ 0.00976 0.00555 0.00139 0.00315 0.00559 + 44 6 H 1S 0.04472 0.02843 0.10725 0.00884 0.00551 + 45 2S 0.00146 -0.00901 0.01396 0.00137 0.00092 + 46 3PX 0.01065 0.00567 0.00752 0.00215 0.00124 + 47 3PY 0.00062 0.00014 0.00225 0.00100 0.00004 + 48 3PZ 0.00041 -0.00024 0.00203 0.00006 0.00364 + 21 22 23 24 25 + 21 5PX 0.24033 + 22 5PY 0.00000 0.13557 + 23 5PZ 0.00000 0.00000 0.25647 + 24 6D 0 0.00000 0.00000 0.00000 0.00197 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00100 -0.01176 -0.00614 0.00001 0.00000 + 30 2S -0.00126 -0.01116 -0.00724 0.00000 -0.00001 + 31 3PX -0.00008 -0.00003 -0.00001 0.00000 0.00000 + 32 3PY 0.00004 0.00066 0.00023 0.00000 0.00000 + 33 3PZ -0.00001 -0.00040 0.00000 0.00000 0.00000 + 34 4 H 1S -0.00631 -0.00323 -0.00101 0.00005 0.00000 + 35 2S -0.00429 -0.00446 -0.00049 -0.00001 0.00000 + 36 3PX 0.00000 -0.00027 -0.00002 0.00000 0.00000 + 37 3PY 0.00001 0.00059 0.00001 0.00001 0.00000 + 38 3PZ -0.00001 -0.00003 -0.00010 0.00000 0.00000 + 39 5 H 1S 0.00359 0.00825 0.09699 0.00518 -0.00020 + 40 2S 0.00099 0.00169 0.02624 0.00026 -0.00001 + 41 3PX 0.00457 -0.00007 0.00111 0.00004 0.00017 + 42 3PY -0.00003 0.00126 0.00144 0.00015 -0.00002 + 43 3PZ 0.00067 0.00111 0.00003 0.00002 0.00001 + 44 6 H 1S 0.10363 0.00717 0.00296 0.00151 -0.00042 + 45 2S 0.02421 0.00199 0.00074 0.00006 -0.00002 + 46 3PX 0.00025 0.00086 0.00058 0.00004 -0.00001 + 47 3PY 0.00093 0.00135 -0.00003 0.00001 -0.00002 + 48 3PZ 0.00107 -0.00006 0.00480 -0.00008 0.00018 + 26 27 28 29 30 + 26 6D-1 0.00119 + 27 6D+2 0.00000 0.00279 + 28 6D-2 0.00000 0.00000 0.00097 + 29 3 H 1S 0.00026 -0.00001 0.00000 0.39012 + 30 2S 0.00011 -0.00006 0.00000 0.08042 0.04198 + 31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 32 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 + 33 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00002 -0.00005 0.00042 -0.00539 -0.01311 + 35 2S 0.00001 -0.00009 0.00017 -0.01030 -0.00938 + 36 3PX 0.00000 0.00001 0.00002 0.00015 -0.00036 + 37 3PY 0.00000 0.00001 0.00002 0.00003 0.00002 + 38 3PZ 0.00001 0.00000 0.00000 0.00114 0.00040 + 39 5 H 1S 0.00141 0.00000 0.00014 -0.00052 -0.00229 + 40 2S 0.00009 0.00000 0.00001 -0.00229 -0.00314 + 41 3PX -0.00001 -0.00007 -0.00001 -0.00001 -0.00004 + 42 3PY 0.00004 -0.00008 -0.00001 -0.00003 -0.00012 + 43 3PZ 0.00011 -0.00001 -0.00001 0.00000 0.00000 + 44 6 H 1S 0.00010 0.00443 0.00085 0.00001 0.00012 + 45 2S 0.00000 0.00021 0.00005 0.00040 0.00033 + 46 3PX 0.00000 0.00007 0.00007 0.00000 0.00002 + 47 3PY -0.00002 0.00002 0.00004 -0.00002 -0.00008 + 48 3PZ 0.00000 0.00006 -0.00001 -0.00001 -0.00007 + 31 32 33 34 35 + 31 3PX 0.00137 + 32 3PY 0.00000 0.00095 + 33 3PZ 0.00000 0.00000 0.00355 + 34 4 H 1S 0.00126 -0.00002 0.00014 0.38481 + 35 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167 + 36 3PX 0.00011 0.00000 0.00014 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000 + 39 5 H 1S -0.00001 -0.00003 0.00000 0.00001 0.00040 + 40 2S -0.00004 -0.00012 0.00000 0.00012 0.00033 + 41 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00003 + 42 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00004 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 44 6 H 1S -0.00001 -0.00001 0.00000 0.00008 0.00147 + 45 2S -0.00003 -0.00004 0.00001 0.00147 0.00254 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 3PX 0.00383 + 37 3PY 0.00000 0.00060 + 38 3PZ 0.00000 0.00000 0.00137 + 39 5 H 1S 0.00000 -0.00002 -0.00001 0.39012 + 40 2S 0.00002 -0.00008 -0.00007 0.08042 0.04198 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6 H 1S 0.00000 0.00000 0.00000 -0.00539 -0.01311 + 45 2S 0.00004 -0.00001 0.00000 -0.01030 -0.00938 + 46 3PX 0.00000 0.00000 0.00000 0.00015 -0.00036 + 47 3PY 0.00000 0.00000 0.00000 0.00003 0.00002 + 48 3PZ 0.00000 0.00000 0.00000 0.00114 0.00040 + 41 42 43 44 45 + 41 3PX 0.00137 + 42 3PY 0.00000 0.00095 + 43 3PZ 0.00000 0.00000 0.00355 + 44 6 H 1S 0.00126 -0.00002 0.00014 0.38481 + 45 2S 0.00040 -0.00002 -0.00026 0.07018 0.03167 + 46 3PX 0.00011 0.00000 0.00014 0.00000 0.00000 + 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 3PZ 0.00015 0.00001 0.00008 0.00000 0.00000 + 46 47 48 + 46 3PX 0.00383 + 47 3PY 0.00000 0.00060 + 48 3PZ 0.00000 0.00000 0.00137 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99856 0.99928 0.99928 0.00000 + 2 2S 0.76236 0.38118 0.38118 0.00000 + 3 3S 0.65991 0.32996 0.32996 0.00000 + 4 4PX 0.83199 0.41599 0.41599 0.00000 + 5 4PY 0.64548 0.32274 0.32274 0.00000 + 6 4PZ 0.84209 0.42104 0.42104 0.00000 + 7 5PX 0.52430 0.26215 0.26215 0.00000 + 8 5PY 0.35455 0.17727 0.17727 0.00000 + 9 5PZ 0.54262 0.27131 0.27131 0.00000 + 10 6D 0 0.01206 0.00603 0.00603 0.00000 + 11 6D+1 0.00005 0.00002 0.00002 0.00000 + 12 6D-1 0.00805 0.00403 0.00403 0.00000 + 13 6D+2 0.01669 0.00835 0.00835 0.00000 + 14 6D-2 0.00692 0.00346 0.00346 0.00000 + 15 2 N 1S 1.99856 0.99928 0.99928 0.00000 + 16 2S 0.76236 0.38118 0.38118 0.00000 + 17 3S 0.65991 0.32996 0.32996 0.00000 + 18 4PX 0.83199 0.41599 0.41599 0.00000 + 19 4PY 0.64548 0.32274 0.32274 0.00000 + 20 4PZ 0.84209 0.42104 0.42104 0.00000 + 21 5PX 0.52430 0.26215 0.26215 0.00000 + 22 5PY 0.35455 0.17727 0.17727 0.00000 + 23 5PZ 0.54262 0.27131 0.27131 0.00000 + 24 6D 0 0.01206 0.00603 0.00603 0.00000 + 25 6D+1 0.00005 0.00002 0.00002 0.00000 + 26 6D-1 0.00805 0.00403 0.00403 0.00000 + 27 6D+2 0.01669 0.00835 0.00835 0.00000 + 28 6D-2 0.00692 0.00346 0.00346 0.00000 + 29 3 H 1S 0.73826 0.36913 0.36913 0.00000 + 30 2S 0.11466 0.05733 0.05733 0.00000 + 31 3PX 0.01463 0.00731 0.00731 0.00000 + 32 3PY 0.01030 0.00515 0.00515 0.00000 + 33 3PZ 0.02924 0.01462 0.01462 0.00000 + 34 4 H 1S 0.73193 0.36596 0.36596 0.00000 + 35 2S 0.10173 0.05087 0.05087 0.00000 + 36 3PX 0.03118 0.01559 0.01559 0.00000 + 37 3PY 0.00771 0.00385 0.00385 0.00000 + 38 3PZ 0.01472 0.00736 0.00736 0.00000 + 39 5 H 1S 0.73826 0.36913 0.36913 0.00000 + 40 2S 0.11466 0.05733 0.05733 0.00000 + 41 3PX 0.01463 0.00731 0.00731 0.00000 + 42 3PY 0.01030 0.00515 0.00515 0.00000 + 43 3PZ 0.02924 0.01462 0.01462 0.00000 + 44 6 H 1S 0.73193 0.36596 0.36596 0.00000 + 45 2S 0.10173 0.05087 0.05087 0.00000 + 46 3PX 0.03118 0.01559 0.01559 0.00000 + 47 3PY 0.00771 0.00385 0.00385 0.00000 + 48 3PZ 0.01472 0.00736 0.00736 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.213771 0.287548 0.388645 0.393216 -0.037527 -0.040019 + 2 N 0.287548 6.213771 -0.037527 -0.040019 0.388645 0.393216 + 3 H 0.388645 -0.037527 0.598804 -0.034815 -0.008636 0.000626 + 4 H 0.393216 -0.040019 -0.034815 0.562642 0.000626 0.005620 + 5 H -0.037527 0.388645 -0.008636 0.000626 0.598804 -0.034815 + 6 H -0.040019 0.393216 0.000626 0.005620 -0.034815 0.562642 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.205634 0.000000 + 2 N -0.205634 0.000000 + 3 H 0.092903 0.000000 + 4 H 0.112730 0.000000 + 5 H 0.092903 0.000000 + 6 H 0.112730 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 82.1460 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.1320 Tot= 2.1320 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.8902 YY= -12.7301 ZZ= -12.6853 + XY= -2.6151 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5450 YY= -0.2949 ZZ= -0.2501 + XY= -2.6151 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9124 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1737 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.3818 XYZ= 1.9660 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.3269 YYYY= -59.8046 ZZZZ= -16.4361 XXXY= -0.9111 + XXXZ= 0.0000 YYYX= -1.1122 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.6686 XXZZ= -5.7211 YYZZ= -12.1951 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7402 + N-N= 4.147300574520D+01 E-N=-3.441321377049D+02 KE= 1.110180705472D+02 + Symmetry A KE= 5.705632286251D+01 + Symmetry B KE= 5.396174768467D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.565560 22.124939 + 2 O -15.565117 22.128130 + 3 O -1.245073 1.852298 + 4 O -1.001398 1.851344 + 5 O -0.664187 1.311426 + 6 O -0.656251 1.288992 + 7 O -0.593025 1.541015 + 8 O -0.407438 1.712408 + 9 O -0.403975 1.698484 + 10 V 0.184295 0.694456 + 11 V 0.216814 0.812358 + 12 V 0.261394 0.687386 + 13 V 0.270878 0.692166 + 14 V 0.446463 2.070049 + 15 V 0.757547 1.671889 + 16 V 0.768401 1.836978 + 17 V 0.840326 1.907750 + 18 V 0.859136 2.402826 + 19 V 0.939230 2.352200 + 20 V 1.013899 2.588718 + 21 V 1.037284 2.483909 + 22 V 1.066307 2.646072 + 23 V 1.100733 2.822311 + 24 V 1.122240 2.516133 + 25 V 1.330273 2.027609 + 26 V 1.331194 1.911079 + 27 V 1.375286 2.330676 + 28 V 1.475340 2.308175 + 29 V 1.728249 2.279012 + 30 V 1.740654 2.258116 + 31 V 1.873300 2.468222 + 32 V 1.938551 2.376855 + 33 V 2.011887 2.697057 + 34 V 2.155741 2.738388 + 35 V 2.206781 3.115221 + 36 V 2.262308 3.276985 + 37 V 2.303661 3.477868 + 38 V 2.355173 3.606613 + 39 V 2.425655 3.506399 + 40 V 2.570169 3.517681 + 41 V 2.691567 3.728628 + 42 V 2.792965 3.896032 + 43 V 2.977818 3.940340 + 44 V 3.046674 4.061748 + 45 V 3.097261 4.613229 + 46 V 3.278956 4.762355 + 47 V 3.297387 4.771813 + 48 V 3.449875 4.986585 + Total kinetic energy from orbitals= 1.110180705472D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:43 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4N2\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1 + .01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213, + 1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.79 + 854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.18 + 60522\MP2=-111.5366477\MP3=-111.5572412\PUHF=-111.1860522\PMP2-0=-111. + 5366477\MP4SDQ=-111.5611044\CCSD=-111.5616989\CCSD(T)=-111.5705024\RMS + D=1.465e-09\PG=C02 [X(H4N2)]\\@ + + + IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS + AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL + CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. + + -- C. A. COULSON, 1951 + Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds. + File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:44 2019. diff --git a/Ref/Molecules/g09/VDZ/N2H4.xyz b/Ref/Molecules/g09/VDZ/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/Ref/Molecules/g09/VDZ/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/Ref/Molecules/g09/VDZ/NH.inp b/Ref/Molecules/g09/VDZ/NH.inp new file mode 100644 index 0000000..831f3ec --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/Ref/Molecules/g09/VDZ/NH.out b/Ref/Molecules/g09/VDZ/NH.out new file mode 100644 index 0000000..bdba401 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NH.out @@ -0,0 +1,949 @@ + Entering Gaussian System, Link 0=g09 + Input=NH.inp + Output=NH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39990.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39991. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + N + H 1 RNH + Variables: + RNH 1.04473 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 1 + AtmWgt= 14.0030740 1.0078250 + NucSpn= 2 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 2.7928460 + AtZNuc= 7.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.044733 + --------------------------------------------------------------------- + Stoichiometry HN(3) + Framework group C*V[C*(HN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.130592 + 2 1 0 0.000000 0.000000 -0.914141 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 + Leave Link 202 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.246782359255 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.246782359255 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.246782359255 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.727476514787 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.727476514787 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.727476514787 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 3.5456343097 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 9.67D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.8328927127313 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Tue Mar 26 00:01:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.9526876666317 + DIIS: error= 3.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.9526876666317 IErMin= 1 ErrMin= 3.19D-02 + ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 1.75D-02 + IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.309 Goal= None Shift= 0.000 + GapD= 0.309 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.90D-03 MaxDP=3.62D-02 OVMax= 2.96D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.9556865630105 Delta-E= -0.002998896379 Rises=F Damp=T + DIIS: error= 1.75D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.9556865630105 IErMin= 2 ErrMin= 1.75D-02 + ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-03 BMatP= 1.75D-02 + IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 + Coeff-Com: -0.104D+01 0.204D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.856D+00 0.186D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.93D-03 MaxDP=2.07D-02 DE=-3.00D-03 OVMax= 1.04D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -54.9593394745026 Delta-E= -0.003652911492 Rises=F Damp=F + DIIS: error= 1.62D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.9593394745026 IErMin= 3 ErrMin= 1.62D-03 + ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 4.93D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 + Coeff-Com: -0.142D+00 0.227D+00 0.915D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.139D+00 0.223D+00 0.916D+00 + Gap= 0.307 Goal= None Shift= 0.000 + RMSDP=3.78D-04 MaxDP=4.29D-03 DE=-3.65D-03 OVMax= 4.70D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -54.9594186332545 Delta-E= -0.000079158752 Rises=F Damp=F + DIIS: error= 4.75D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.9594186332545 IErMin= 4 ErrMin= 4.75D-04 + ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 5.67D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 + Coeff-Com: 0.121D+00-0.229D+00-0.238D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.121D+00-0.228D+00-0.237D+00 0.134D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.23D-04 MaxDP=2.09D-03 DE=-7.92D-05 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -54.9594290226650 Delta-E= -0.000010389410 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.9594290226650 IErMin= 5 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 5.85D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: 0.363D-01-0.671D-01-0.587D-01 0.353D+00 0.737D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.362D-01-0.670D-01-0.586D-01 0.352D+00 0.737D+00 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=1.19D-04 DE=-1.04D-05 OVMax= 1.47D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -54.9594292005545 Delta-E= -0.000000177889 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.9594292005545 IErMin= 6 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01 + Coeff: -0.253D-02 0.437D-02 0.250D-01-0.899D-01-0.343D+00 0.141D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=7.93D-05 DE=-1.78D-07 OVMax= 1.07D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -54.9594292309158 Delta-E= -0.000000030361 Rises=F Damp=F + DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.9594292309158 IErMin= 7 ErrMin= 2.39D-06 + ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 3.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00 + Coeff-Com: 0.110D+01 + Coeff: -0.293D-04 0.690D-04-0.191D-02 0.360D-02 0.286D-01-0.133D+00 + Coeff: 0.110D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=8.41D-06 DE=-3.04D-08 OVMax= 1.36D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -54.9594292312252 Delta-E= -0.000000000309 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.9594292312252 IErMin= 8 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01 + Coeff-Com: -0.110D+00 0.112D+01 + Coeff: -0.259D-04 0.497D-04-0.517D-04 0.388D-03 0.215D-02-0.120D-01 + Coeff: -0.110D+00 0.112D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=1.21D-06 DE=-3.09D-10 OVMax= 1.66D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -54.9594292312306 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.9594292312306 IErMin= 9 ErrMin= 2.46D-08 + ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 2.65D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02 + Coeff-Com: 0.200D-02-0.110D+00 0.111D+01 + Coeff: -0.285D-05 0.489D-05 0.360D-04-0.159D-03-0.593D-03 0.322D-02 + Coeff: 0.200D-02-0.110D+00 0.111D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=6.67D-09 MaxDP=5.42D-08 DE=-5.43D-12 OVMax= 4.50D-08 + + SCF Done: E(ROHF) = -54.9594292312 A.U. after 9 cycles + NFock= 9 Conv=0.67D-08 -V/T= 2.0007 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.491840535845D+01 PE=-1.365127814383D+02 EE= 2.308931253892D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 8.79D-05 + Largest core mixing into a valence orbital is 2.29D-05 + Largest valence mixing into a core orbital is 1.46D-04 + Largest core mixing into a valence orbital is 6.24D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 2 NVA= 14 NVB= 16 + Singles contribution to E2= -0.4232759118D-02 + Leave Link 801 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33383996 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33383996 + LASXX= 1396 LTotXX= 1396 LenRXX= 7560 + LTotAB= 1113 MaxLAS= 7560 LenRXY= 1113 + NonZer= 8424 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729569 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6288961371D-02 E2= -0.2223970658D-01 + alpha-beta T2 = 0.2376491865D-01 E2= -0.8148592299D-01 + beta-beta T2 = 0.8210685255D-03 E2= -0.2832375807D-02 + ANorm= 0.1016386773D+01 + E2 = -0.1107907645D+00 EUMP2 = -0.55070219995729D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.54959429231D+02 E(PMP2)= -0.55070219996D+02 + Leave Link 804 at Tue Mar 26 00:01:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18560462D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1013039D-02 conv= 1.00D-05. + RLE energy= -0.1091568089 + E3= -0.16893412D-01 EROMP3= -0.55087113408D+02 + E4(SDQ)= -0.22096342D-02 ROMP4(SDQ)= -0.55089323042D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10912975 E(Corr)= -55.068558978 + NORM(A)= 0.10158313D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0872629D-01 conv= 1.00D-05. + RLE energy= -0.1112514249 + DE(Corr)= -0.12575012 E(CORR)= -55.085179353 Delta=-1.66D-02 + NORM(A)= 0.10164737D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.8649627D-02 conv= 1.00D-05. + RLE energy= -0.1176741501 + DE(Corr)= -0.12616198 E(CORR)= -55.085591210 Delta=-4.12D-04 + NORM(A)= 0.10186940D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.6102773D-02 conv= 1.00D-05. + RLE energy= -0.1460098826 + DE(Corr)= -0.12758851 E(CORR)= -55.087017740 Delta=-1.43D-03 + NORM(A)= 0.10318770D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.0217215D-02 conv= 1.00D-05. + RLE energy= -0.1305968960 + DE(Corr)= -0.13373438 E(CORR)= -55.093163611 Delta=-6.15D-03 + NORM(A)= 0.10241021D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.6311499D-03 conv= 1.00D-05. + RLE energy= -0.1304646100 + DE(Corr)= -0.13045298 E(CORR)= -55.089882213 Delta= 3.28D-03 + NORM(A)= 0.10240782D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.4034319D-04 conv= 1.00D-05. + RLE energy= -0.1304366952 + DE(Corr)= -0.13044023 E(CORR)= -55.089869465 Delta= 1.27D-05 + NORM(A)= 0.10240612D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.8625514D-04 conv= 1.00D-05. + RLE energy= -0.1304327766 + DE(Corr)= -0.13043202 E(CORR)= -55.089861247 Delta= 8.22D-06 + NORM(A)= 0.10240586D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.7552085D-05 conv= 1.00D-05. + RLE energy= -0.1304307632 + DE(Corr)= -0.13043120 E(CORR)= -55.089860431 Delta= 8.17D-07 + NORM(A)= 0.10240575D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2180874D-05 conv= 1.00D-05. + RLE energy= -0.1304306262 + DE(Corr)= -0.13043064 E(CORR)= -55.089859874 Delta= 5.57D-07 + NORM(A)= 0.10240575D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.3631382D-06 conv= 1.00D-05. + RLE energy= -0.1304306456 + DE(Corr)= -0.13043066 E(CORR)= -55.089859892 Delta=-1.79D-08 + NORM(A)= 0.10240575D+01 + CI/CC converged in 11 iterations to DelEn=-1.79D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05 + Largest amplitude= 4.98D-02 + Time for triples= 1.33 seconds. + T4(CCSD)= -0.15782345D-02 + T5(CCSD)= -0.10421781D-04 + CCSD(T)= -0.55091448548D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899 + Alpha virt. eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656 + Alpha virt. eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827 + Alpha virt. eigenvalues -- 2.17965 2.43244 2.43244 3.12584 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.63372 -1.15007 -0.57906 -0.52899 -0.52899 + 1 1 N 1S 0.99750 -0.20003 -0.08814 0.00000 0.00000 + 2 2S 0.01457 0.43922 0.19166 0.00000 0.00000 + 3 3S -0.00357 0.42432 0.39212 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.65767 + 5 4PY 0.00000 0.00000 0.00000 0.65767 0.00000 + 6 4PZ -0.00209 -0.11419 0.47858 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.47584 + 8 5PY 0.00000 0.00000 0.00000 0.47584 0.00000 + 9 5PZ 0.00055 -0.02268 0.29836 0.00000 0.00000 + 10 6D 0 0.00070 0.00918 -0.02859 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02147 + 12 6D-1 0.00000 0.00000 0.00000 -0.02147 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00079 0.26667 -0.34739 0.00000 0.00000 + 16 2S 0.00097 0.03131 -0.12118 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02253 + 18 3PY 0.00000 0.00000 0.00000 0.02253 0.00000 + 19 3PZ -0.00115 0.04070 -0.02155 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.19041 0.74254 0.90003 0.90003 0.95656 + 1 1 N 1S 0.07354 0.03817 0.00000 0.00000 0.04264 + 2 2S -0.07318 -0.11161 0.00000 0.00000 -0.35960 + 3 3S -1.00153 0.02954 0.00000 0.00000 -0.23462 + 4 4PX 0.00000 0.00000 -0.96889 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.96889 0.00000 + 6 4PZ 0.24961 0.28115 0.00000 0.00000 -0.82738 + 7 5PX 0.00000 0.00000 1.07656 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 1.07656 0.00000 + 9 5PZ 0.61841 0.40164 0.00000 0.00000 1.39218 + 10 6D 0 -0.02650 0.17361 0.00000 0.00000 -0.03825 + 11 6D+1 0.00000 0.00000 0.00320 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00320 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.05184 1.27445 0.00000 0.00000 0.37144 + 16 2S 1.63831 -0.77364 0.00000 0.00000 0.49346 + 17 3PX 0.00000 0.00000 -0.02527 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 -0.02527 0.00000 + 19 3PZ 0.03470 -0.22238 0.00000 0.00000 0.26736 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.22642 1.42836 1.42836 1.96827 1.96827 + 1 1 N 1S 0.02176 0.00000 0.00000 0.00000 0.00000 + 2 2S -1.66360 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.58042 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 -0.06212 0.00000 0.00000 + 5 4PY 0.00000 -0.06212 0.00000 0.00000 0.00000 + 6 4PZ 0.10053 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.27597 0.00000 0.00000 + 8 5PY 0.00000 -0.27597 0.00000 0.00000 0.00000 + 9 5PZ -0.88367 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00614 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 -0.33827 0.00000 0.00000 + 12 6D-1 0.00000 -0.33827 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 15 2 H 1S -0.39496 0.00000 0.00000 0.00000 0.00000 + 16 2S -1.07091 0.00000 0.00000 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.86675 0.00000 0.00000 + 18 3PY 0.00000 0.86675 0.00000 0.00000 0.00000 + 19 3PZ -0.29932 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + V V V V + Eigenvalues -- 2.17965 2.43244 2.43244 3.12584 + 1 1 N 1S 0.01495 0.00000 0.00000 0.05773 + 2 2S -0.54871 0.00000 0.00000 -0.11058 + 3 3S -0.01648 0.00000 0.00000 -1.54905 + 4 4PX 0.00000 0.00000 -0.01232 0.00000 + 5 4PY 0.00000 -0.01232 0.00000 0.00000 + 6 4PZ 0.63244 0.00000 0.00000 0.68642 + 7 5PX 0.00000 0.00000 -0.24322 0.00000 + 8 5PY 0.00000 -0.24322 0.00000 0.00000 + 9 5PZ -0.18717 0.00000 0.00000 1.05051 + 10 6D 0 0.43677 0.00000 0.00000 -1.32854 + 11 6D+1 0.00000 0.00000 1.03556 0.00000 + 12 6D-1 0.00000 1.03556 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04403 0.00000 0.00000 1.72234 + 16 2S 0.25030 0.00000 0.00000 0.54438 + 17 3PX 0.00000 0.00000 0.76776 0.00000 + 18 3PY 0.00000 0.76776 0.00000 0.00000 + 19 3PZ 0.98569 0.00000 0.00000 1.36815 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04280 + 2 2S -0.09022 0.22986 + 3 3S -0.12301 0.26147 0.33382 + 4 4PX 0.00000 0.00000 0.00000 0.43253 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253 + 6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31295 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31295 + 9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000 + 10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01412 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01412 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000 + 16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.01482 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01482 + 19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24208 + 7 5PX 0.00000 0.22643 + 8 5PY 0.00000 0.00000 0.22643 + 9 5PZ 0.14538 0.00000 0.00000 0.08954 + 10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090 + 11 6D+1 0.00000 -0.01022 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.01022 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238 + 16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375 + 17 3PX 0.00000 0.01072 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01072 0.00000 0.00000 + 19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099 + 11 12 13 14 15 + 11 6D+1 0.00046 + 12 6D-1 0.00000 0.00046 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.05045 + 17 3PX -0.00048 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00048 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834 + 16 17 18 19 + 16 2S 0.01567 + 17 3PX 0.00000 0.00051 + 18 3PY 0.00000 0.00000 0.00051 + 19 3PZ 0.00388 0.00000 0.00000 0.00212 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04280 + 2 2S -0.09022 0.22986 + 3 3S -0.12301 0.26147 0.33382 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.02142 0.04154 0.13921 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.02121 0.04723 0.10737 0.00000 0.00000 + 10 6D 0 0.00139 -0.00144 -0.00732 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02351 0.05054 -0.02306 0.00000 0.00000 + 16 2S 0.00538 -0.00946 -0.03423 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00739 0.01373 0.00882 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.24208 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.14538 0.00000 0.00000 0.08954 + 10 6D 0 -0.01473 0.00000 0.00000 -0.00874 0.00090 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.19670 0.00000 0.00000 -0.10970 0.01238 + 16 2S -0.06157 0.00000 0.00000 -0.03686 0.00375 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.01496 0.00000 0.00000 -0.00735 0.00099 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19179 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.05045 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01834 + 16 17 18 19 + 16 2S 0.01567 + 17 3PX 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00388 0.00000 0.00000 0.00212 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08559 + 2 2S -0.03905 0.45972 + 3 3S -0.04471 0.41586 0.66764 + 4 4PX 0.00000 0.00000 0.00000 0.43253 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43253 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16341 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16341 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00221 0.03027 -0.02167 0.00000 0.00000 + 16 2S 0.00080 -0.00757 -0.04695 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00282 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00282 + 19 3PZ -0.00138 0.01145 0.00563 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.48416 + 7 5PX 0.00000 0.22643 + 8 5PY 0.00000 0.00000 0.22643 + 9 5PZ 0.15182 0.00000 0.00000 0.17907 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00180 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.12348 0.00000 0.00000 0.13301 0.00764 + 16 2S 0.01777 0.00000 0.00000 0.03375 0.00034 + 17 3PX 0.00000 0.00363 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00363 0.00000 0.00000 + 19 3PZ 0.01210 0.00000 0.00000 0.00154 0.00043 + 11 12 13 14 15 + 11 6D+1 0.00046 + 12 6D-1 0.00000 0.00046 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38359 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.06910 + 17 3PX 0.00018 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00018 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.03133 + 17 3PX 0.00000 0.00051 + 18 3PY 0.00000 0.00000 0.00051 + 19 3PZ 0.00000 0.00000 0.00000 0.00424 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99904 0.99952 0.99952 0.00000 + 2 2S 0.87068 0.43534 0.43534 0.00000 + 3 3S 0.97580 0.48790 0.48790 0.00000 + 4 4PX 0.59875 0.59875 0.00000 0.59875 + 5 4PY 0.59875 0.59875 0.00000 0.59875 + 6 4PZ 0.78932 0.39466 0.39466 0.00000 + 7 5PX 0.39347 0.39347 0.00000 0.39347 + 8 5PY 0.39347 0.39347 0.00000 0.39347 + 9 5PZ 0.49919 0.24960 0.24960 0.00000 + 10 6D 0 0.01021 0.00510 0.00510 0.00000 + 11 6D+1 0.00064 0.00064 0.00000 0.00064 + 12 6D-1 0.00064 0.00064 0.00000 0.00064 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72319 0.36159 0.36159 0.00000 + 16 2S 0.09856 0.04928 0.04928 0.00000 + 17 3PX 0.00714 0.00714 0.00000 0.00714 + 18 3PY 0.00714 0.00714 0.00000 0.00714 + 19 3PZ 0.03401 0.01700 0.01700 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.818300 0.311664 + 2 H 0.311664 0.558371 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 1.972462 0.013262 + 2 H 0.013262 0.001015 + Mulliken charges and spin densities: + 1 2 + 1 N -0.129965 1.985723 + 2 H 0.129965 0.014277 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 2.000000 + Electronic spatial extent (au): = 16.6535 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6409 Tot= 1.6409 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.0679 YY= -6.0679 ZZ= -5.6764 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1305 YY= -0.1305 ZZ= 0.2610 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1735 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3058 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3058 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.8226 YYYY= -4.8226 ZZZZ= -7.9448 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6075 XXZZ= -2.3773 YYZZ= -2.3773 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.545634309682D+00 E-N=-1.365127814073D+02 KE= 5.491840535845D+01 + Symmetry A1 KE= 5.130872548119D+01 + Symmetry A2 KE= 2.810154492295D-51 + Symmetry B1 KE= 1.804839938631D+00 + Symmetry B2 KE= 1.804839938631D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.633719 22.146396 + 2 O -1.150071 1.931122 + 3 O -0.579062 1.576845 + 4 O -0.528990 1.804840 + 5 O -0.528990 1.804840 + 6 V 0.190409 0.713724 + 7 V 0.742539 1.852146 + 8 V 0.900029 2.677568 + 9 V 0.900029 2.677568 + 10 V 0.956559 2.509906 + 11 V 1.226417 2.724758 + 12 V 1.428357 1.984100 + 13 V 1.428357 1.984100 + 14 V 1.968265 2.859500 + 15 V 1.968265 2.859500 + 16 V 2.179650 3.396850 + 17 V 2.432441 3.177893 + 18 V 2.432441 3.177893 + 19 V 3.125843 4.600905 + Total kinetic energy from orbitals= 5.852808523571D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.120353 1.120353 -2.240706 + 2 Atom -0.106700 -0.106700 0.213399 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.2407 -86.419 -30.836 -28.826 0.0000 0.0000 1.0000 + 1 N(14) Bbb 1.1204 43.210 15.418 14.413 0.0000 1.0000 0.0000 + Bcc 1.1204 43.210 15.418 14.413 1.0000 0.0000 0.0000 + + Baa -0.1067 -56.930 -20.314 -18.990 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.1067 -56.930 -20.314 -18.990 0.0000 1.0000 0.0000 + Bcc 0.2134 113.860 40.628 37.980 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1N1(3)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ve + rsion=ES64L-G09RevD.01\State=3-SG\HF=-54.9594292\MP2=-55.07022\MP3=-55 + .0871134\PUHF=-54.9594292\PMP2-0=-55.07022\MP4SDQ=-55.089323\CCSD=-55. + 0898599\CCSD(T)=-55.0914485\RMSD=6.668e-09\PG=C*V [C*(H1N1)]\\@ + + + 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY + MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR + WISDOM, IN THE GRAVE, WHITHER THOU GOEST. + 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO + THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO + THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET + FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. + 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES + THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE + CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL + TIME, WHEN IT FALLETH SUDDENLY UPON THEM. + ECCLESIASTES 9 + Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:01:53 2019. diff --git a/Ref/Molecules/g09/VDZ/NH.xyz b/Ref/Molecules/g09/VDZ/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/Ref/Molecules/g09/NH2.inp b/Ref/Molecules/g09/VDZ/NH2.inp similarity index 63% rename from Ref/Molecules/g09/NH2.inp rename to Ref/Molecules/g09/VDZ/NH2.inp index 4ec5953..3f0f8c8 100644 --- a/Ref/Molecules/g09/NH2.inp +++ b/Ref/Molecules/g09/VDZ/NH2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/NH2.out b/Ref/Molecules/g09/VDZ/NH2.out new file mode 100644 index 0000000..1e35693 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NH2.out @@ -0,0 +1,1121 @@ + Entering Gaussian System, Link 0=g09 + Input=NH2.inp + Output=NH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39992.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39993. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:01:53 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + H 1 RBH + H 1 RBH 2 HBH + Variables: + RBH 1.03128 + HBH 101.91771 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 14 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 + NucSpn= 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.031285 + 3 1 0 1.009056 0.000000 -0.212967 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 N 0.000000 + 2 H 1.031285 0.000000 + 3 H 1.031285 1.601985 0.000000 + Stoichiometry H2N(2) + Framework group C2V[C2(N),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.144352 + 2 1 0 0.000000 0.800992 -0.505232 + 3 1 0 0.000000 -0.800992 -0.505232 + --------------------------------------------------------------------- + Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 + Leave Link 202 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.272785701268 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.272785701268 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.272785701268 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 11 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 7.5140656681 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 24 RedAO= T EigKep= 5.74D-02 NBF= 11 2 4 7 + NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 + Leave Link 302 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -55.5614375132800 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. + IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 + LenX= 33507476 LenY= 33506410 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -55.5308745988067 + DIIS: error= 4.24D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -55.5308745988067 IErMin= 1 ErrMin= 4.24D-02 + ErrMax= 4.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 4.54D-02 + IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.262 Goal= None Shift= 0.000 + GapD= 0.262 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.37D-03 MaxDP=7.83D-02 OVMax= 8.32D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -55.5473602330056 Delta-E= -0.016485634199 Rises=F Damp=T + DIIS: error= 1.58D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -55.5473602330056 IErMin= 2 ErrMin= 1.58D-02 + ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 4.54D-02 + IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 + Coeff-Com: -0.411D+00 0.141D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.346D+00 0.135D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=2.07D-03 MaxDP=2.35D-02 DE=-1.65D-02 OVMax= 4.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -55.5624460966781 Delta-E= -0.015085863673 Rises=F Damp=F + DIIS: error= 2.56D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -55.5624460966781 IErMin= 3 ErrMin= 2.56D-03 + ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.57D-03 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 + Coeff-Com: -0.624D-01 0.572D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.608D-01 0.558D-01 0.101D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=4.20D-04 MaxDP=3.71D-03 DE=-1.51D-02 OVMax= 4.62D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -55.5625951747514 Delta-E= -0.000149078073 Rises=F Damp=F + DIIS: error= 4.43D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -55.5625951747514 IErMin= 4 ErrMin= 4.43D-04 + ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 1.29D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 + Coeff-Com: 0.225D-01-0.282D-01-0.289D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.224D-01-0.280D-01-0.288D+00 0.129D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=1.45D-04 MaxDP=1.28D-03 DE=-1.49D-04 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -55.5626033454398 Delta-E= -0.000008170688 Rises=F Damp=F + DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -55.5626033454398 IErMin= 5 ErrMin= 7.87D-05 + ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.96D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01 + Coeff: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=2.15D-04 DE=-8.17D-06 OVMax= 4.03D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -55.5626036297131 Delta-E= -0.000000284273 Rises=F Damp=F + DIIS: error= 3.34D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -55.5626036297131 IErMin= 6 ErrMin= 3.34D-05 + ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01 + Coeff: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=1.05D-04 DE=-2.84D-07 OVMax= 1.42D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -55.5626036589135 Delta-E= -0.000000029200 Rises=F Damp=F + DIIS: error= 6.34D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -55.5626036589135 IErMin= 7 ErrMin= 6.34D-06 + ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00 + Coeff-Com: 0.134D+01 + Coeff: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00 + Coeff: 0.134D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=2.51D-06 MaxDP=2.02D-05 DE=-2.92D-08 OVMax= 3.21D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -55.5626036604016 Delta-E= -0.000000001488 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -55.5626036604016 IErMin= 8 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01 + Coeff-Com: -0.504D+00 0.142D+01 + Coeff: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01 + Coeff: -0.504D+00 0.142D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=3.68D-06 DE=-1.49D-09 OVMax= 4.61D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -55.5626036604425 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 3.17D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -55.5626036604425 IErMin= 9 ErrMin= 3.17D-07 + ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02 + Coeff-Com: 0.938D-01-0.351D+00 0.127D+01 + Coeff: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02 + Coeff: 0.938D-01-0.351D+00 0.127D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=4.10D-08 MaxDP=9.23D-07 DE=-4.09D-11 OVMax= 7.38D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -55.5626036604431 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.62D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -55.5626036604431 IErMin=10 ErrMin= 1.62D-08 + ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 5.32D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02 + Coeff-Com: -0.181D-01 0.584D-01-0.200D+00 0.116D+01 + Coeff: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02 + Coeff: -0.181D-01 0.584D-01-0.200D+00 0.116D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=6.41D-09 MaxDP=6.93D-08 DE=-6.61D-13 OVMax= 5.71D-08 + + SCF Done: E(ROHF) = -55.5626036604 A.U. after 10 cycles + NFock= 10 Conv=0.64D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.548425616819D+01 PE=-1.456106429161D+02 EE= 2.704971741933D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.68D-05 + Largest core mixing into a valence orbital is 2.58D-05 + Largest valence mixing into a core orbital is 1.22D-04 + Largest core mixing into a valence orbital is 4.36D-05 + Range of M.O.s used for correlation: 2 24 + NBasis= 24 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20 + Singles contribution to E2= -0.2744422939D-02 + Leave Link 801 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33378415 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 23184 + LnScr1= 720896 LExtra= 0 Total= 1476670 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33378415 + LASXX= 4256 LTotXX= 4256 LenRXX= 7792 + LTotAB= 3536 MaxLAS= 17388 LenRXY= 0 + NonZer= 12048 LenScr= 720896 LnRSAI= 17388 + LnScr1= 720896 LExtra= 0 Total= 1466972 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6485968474D-02 E2= -0.2215516653D-01 + alpha-beta T2 = 0.3356282778D-01 E2= -0.1134365126D+00 + beta-beta T2 = 0.2950483835D-02 E2= -0.9887701745D-02 + ANorm= 0.1021874658D+01 + E2 = -0.1482238038D+00 EUMP2 = -0.55710827464230D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.55562603660D+02 E(PMP2)= -0.55710827464D+02 + Leave Link 804 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.18756525D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5837942D-02 conv= 1.00D-05. + RLE energy= -0.1460915236 + E3= -0.16590842D-01 EROMP3= -0.55727418307D+02 + E4(SDQ)= -0.20735645D-02 ROMP4(SDQ)= -0.55729491871D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14605911 E(Corr)= -55.708662766 + NORM(A)= 0.10211783D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3549003D-01 conv= 1.00D-05. + RLE energy= -0.1480264537 + DE(Corr)= -0.16237976 E(CORR)= -55.724983425 Delta=-1.63D-02 + NORM(A)= 0.10217615D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2446804D-01 conv= 1.00D-05. + RLE energy= -0.1581000318 + DE(Corr)= -0.16279605 E(CORR)= -55.725399715 Delta=-4.16D-04 + NORM(A)= 0.10253374D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.2466213D-02 conv= 1.00D-05. + RLE energy= -0.1699307696 + DE(Corr)= -0.16518643 E(CORR)= -55.727790089 Delta=-2.39D-03 + NORM(A)= 0.10306855D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5643794D-02 conv= 1.00D-05. + RLE energy= -0.1663267301 + DE(Corr)= -0.16812096 E(CORR)= -55.730724620 Delta=-2.93D-03 + NORM(A)= 0.10290401D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.2366842D-03 conv= 1.00D-05. + RLE energy= -0.1675901613 + DE(Corr)= -0.16727074 E(CORR)= -55.729874401 Delta= 8.50D-04 + NORM(A)= 0.10296545D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.9558962D-04 conv= 1.00D-05. + RLE energy= -0.1675785060 + DE(Corr)= -0.16758296 E(CORR)= -55.730186617 Delta=-3.12D-04 + NORM(A)= 0.10296463D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7002643D-04 conv= 1.00D-05. + RLE energy= -0.1675786672 + DE(Corr)= -0.16757805 E(CORR)= -55.730181713 Delta= 4.90D-06 + NORM(A)= 0.10296465D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.6202475D-05 conv= 1.00D-05. + RLE energy= -0.1675787548 + DE(Corr)= -0.16757872 E(CORR)= -55.730182379 Delta=-6.66D-07 + NORM(A)= 0.10296465D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.1324691D-05 conv= 1.00D-05. + RLE energy= -0.1675787952 + DE(Corr)= -0.16757867 E(CORR)= -55.730182326 Delta= 5.33D-08 + NORM(A)= 0.10296466D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0890541D-05 conv= 1.00D-05. + RLE energy= -0.1675786730 + DE(Corr)= -0.16757878 E(CORR)= -55.730182442 Delta=-1.16D-07 + NORM(A)= 0.10296465D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4115080D-06 conv= 1.00D-05. + RLE energy= -0.1675787103 + DE(Corr)= -0.16757871 E(CORR)= -55.730182366 Delta= 7.57D-08 + NORM(A)= 0.10296466D+01 + CI/CC converged in 12 iterations to DelEn= 7.57D-08 Conv= 1.00D-07 ErrA1= 2.41D-06 Conv= 1.00D-05 + Largest amplitude= 4.24D-02 + Time for triples= 2.83 seconds. + T4(CCSD)= -0.27193424D-02 + T5(CCSD)= 0.31994773D-04 + CCSD(T)= -0.55732869714D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540 + Alpha virt. eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012 + Alpha virt. eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923 + Alpha virt. eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708 + Alpha virt. eigenvalues -- 2.46951 2.74416 2.99435 3.30036 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540 + 1 1 N 1S 0.99735 -0.19531 0.00000 -0.08420 0.00000 + 2 2S 0.01547 0.41754 0.00000 0.18515 0.00000 + 3 3S -0.00335 0.34587 0.00000 0.39238 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.63585 + 5 4PY 0.00000 0.00000 0.45444 0.00000 0.00000 + 6 4PZ -0.00241 -0.10179 0.00000 0.50929 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.49108 + 8 5PY 0.00000 0.00000 0.21822 0.00000 0.00000 + 9 5PZ 0.00060 -0.00562 0.00000 0.37464 0.00000 + 10 6D 0 0.00025 0.00350 0.00000 -0.02355 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02579 + 12 6D-1 0.00000 0.00000 -0.03520 0.00000 0.00000 + 13 6D+2 -0.00060 -0.00339 0.00000 0.00689 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00059 0.22066 0.32531 -0.18481 0.00000 + 16 2S 0.00063 0.02240 0.11971 -0.06421 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02220 + 18 3PY 0.00078 -0.03278 -0.01412 0.02014 0.00000 + 19 3PZ -0.00063 0.01854 0.02386 0.00879 0.00000 + 20 3 H 1S -0.00059 0.22066 -0.32531 -0.18481 0.00000 + 21 2S 0.00063 0.02240 -0.11971 -0.06421 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02220 + 23 3PY -0.00078 0.03278 -0.01412 -0.02014 0.00000 + 24 3PZ -0.00063 0.01854 -0.02386 0.00879 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012 + 1 1 N 1S -0.09163 0.00000 0.00000 0.05490 0.00000 + 2 2S 0.07278 0.00000 0.00000 -0.27619 0.00000 + 3 3S 1.27501 0.00000 0.00000 0.30784 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.97960 + 5 4PY 0.00000 -0.30875 -0.14444 0.00000 0.00000 + 6 4PZ -0.19960 0.00000 0.00000 0.32535 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.08292 + 8 5PY 0.00000 -0.85933 -0.63064 0.00000 0.00000 + 9 5PZ -0.48340 0.00000 0.00000 0.04514 0.00000 + 10 6D 0 0.01205 0.00000 0.00000 0.01316 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00440 + 12 6D-1 0.00000 0.03499 -0.14959 0.00000 0.00000 + 13 6D+2 -0.01398 0.00000 0.00000 -0.17468 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04540 0.02776 0.89194 0.79981 0.00000 + 16 2S -0.99861 1.52056 -0.55869 -0.54946 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867 + 18 3PY 0.02064 -0.02299 0.04495 0.25265 0.00000 + 19 3PZ -0.01494 0.01769 -0.10773 -0.05138 0.00000 + 20 3 H 1S -0.04540 -0.02776 -0.89194 0.79981 0.00000 + 21 2S -0.99861 -1.52056 0.55869 -0.54946 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867 + 23 3PY -0.02064 -0.02299 0.04495 -0.25265 0.00000 + 24 3PZ -0.01494 -0.01769 0.10773 -0.05138 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923 + 1 1 N 1S 0.05010 0.00000 0.01296 0.00000 -0.01975 + 2 2S -0.22526 0.00000 -1.22782 0.00000 -1.16425 + 3 3S -0.54134 0.00000 2.10758 0.00000 2.32131 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.84688 0.00000 0.00000 0.00000 + 6 4PZ -0.83782 0.00000 0.00875 0.00000 -0.08898 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.75384 0.00000 0.00000 0.00000 + 9 5PZ 1.36894 0.00000 -0.18359 0.00000 -0.94193 + 10 6D 0 -0.00452 0.00000 0.15407 0.00000 -0.28302 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.12930 0.00000 0.00000 0.00000 + 13 6D+2 -0.00835 0.00000 0.05786 0.00000 0.07306 + 14 6D-2 0.00000 0.00000 0.00000 0.30478 0.00000 + 15 2 H 1S 0.41822 -0.12415 -0.13872 0.00000 -0.59063 + 16 2S 0.19294 -1.03442 -0.51110 0.00000 -0.42497 + 17 3PX 0.00000 0.00000 0.00000 0.59818 0.00000 + 18 3PY -0.09963 0.21990 -0.10844 0.00000 0.37314 + 19 3PZ 0.10191 -0.20261 -0.42871 0.00000 0.25163 + 20 3 H 1S 0.41822 0.12415 -0.13872 0.00000 -0.59063 + 21 2S 0.19294 1.03442 -0.51110 0.00000 -0.42497 + 22 3PX 0.00000 0.00000 0.00000 -0.59818 0.00000 + 23 3PY 0.09963 0.21990 0.10844 0.00000 -0.37314 + 24 3PZ 0.10191 0.20261 -0.42871 0.00000 0.25163 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B2)--V (B1)--V + Eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708 + 1 1 N 1S 0.00000 0.00000 -0.00746 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.84452 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.36480 0.00000 0.00000 + 4 4PX -0.10648 0.00000 0.00000 0.00000 -0.03652 + 5 4PY 0.00000 -0.05491 0.00000 0.71526 0.00000 + 6 4PZ 0.00000 0.00000 -0.48493 0.00000 0.00000 + 7 5PX -0.38572 0.00000 0.00000 0.00000 -0.36893 + 8 5PY 0.00000 -0.63735 0.00000 -0.11677 0.00000 + 9 5PZ 0.00000 0.00000 0.29277 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.16862 0.00000 0.00000 + 11 6D+1 -0.37913 0.00000 0.00000 0.00000 1.01330 + 12 6D-1 0.00000 -0.05480 0.00000 0.35314 0.00000 + 13 6D+2 0.00000 0.00000 0.59010 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.23348 0.13116 0.01582 0.00000 + 16 2S 0.00000 0.10159 -0.06404 -0.30421 0.00000 + 17 3PX 0.62518 0.00000 0.00000 0.00000 0.58463 + 18 3PY 0.00000 0.49398 0.44882 0.59694 0.00000 + 19 3PZ 0.00000 0.63739 -0.37108 -0.45703 0.00000 + 20 3 H 1S 0.00000 -0.23348 0.13116 -0.01582 0.00000 + 21 2S 0.00000 -0.10159 -0.06404 0.30421 0.00000 + 22 3PX 0.62518 0.00000 0.00000 0.00000 0.58463 + 23 3PY 0.00000 0.49398 -0.44882 0.59694 0.00000 + 24 3PZ 0.00000 -0.63739 -0.37108 0.45703 0.00000 + 21 22 23 24 + (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 2.46951 2.74416 2.99435 3.30036 + 1 1 N 1S 0.00000 -0.01951 -0.07953 0.00000 + 2 2S 0.00000 -0.13681 0.28316 0.00000 + 3 3S 0.00000 0.62226 2.18499 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.78677 + 6 4PZ 0.00000 -0.08028 -0.69917 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 -1.19203 + 9 5PZ 0.00000 -0.59956 -0.90744 0.00000 + 10 6D 0 0.00000 1.10014 0.16376 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.49968 + 13 6D+2 0.00000 0.28263 -1.07468 0.00000 + 14 6D-2 1.06405 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.30498 -1.26504 1.25527 + 16 2S 0.00000 -0.10521 -0.37866 0.41588 + 17 3PX -0.52673 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.47709 0.77692 -0.74960 + 19 3PZ 0.00000 0.43970 -0.65604 0.64192 + 20 3 H 1S 0.00000 -0.30498 -1.26504 -1.25527 + 21 2S 0.00000 -0.10521 -0.37866 -0.41588 + 22 3PX 0.52673 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.47709 -0.77692 -0.74960 + 24 3PZ 0.00000 0.43970 -0.65604 -0.64192 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03994 + 2 2S -0.08171 0.20886 + 3 3S -0.10394 0.21701 0.27361 + 4 4PX 0.00000 0.00000 0.00000 0.40431 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652 + 6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31226 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917 + 9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000 + 10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01640 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600 + 13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783 + 16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440 + 17 3PX 0.00000 0.00000 0.00000 0.01411 0.00000 + 18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642 + 19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084 + 20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783 + 21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440 + 22 3PX 0.00000 0.00000 0.00000 0.01411 0.00000 + 23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642 + 24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084 + 6 7 8 9 10 + 6 4PZ 0.26975 + 7 5PX 0.00000 0.24116 + 8 5PY 0.00000 0.00000 0.04762 + 9 5PZ 0.19138 0.00000 0.00000 0.14039 + 10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057 + 11 6D+1 0.00000 -0.01266 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000 + 13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513 + 16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159 + 17 3PX 0.00000 0.01090 0.00000 0.00000 0.00000 + 18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059 + 19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014 + 20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513 + 21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159 + 22 3PX 0.00000 0.01090 0.00000 0.00000 0.00000 + 23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059 + 24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00066 + 12 6D-1 0.00000 0.00124 + 13 6D+2 0.00000 0.00000 0.00006 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867 + 16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575 + 17 3PX -0.00057 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555 + 19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023 + 20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298 + 21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213 + 22 3PX -0.00057 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636 + 24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530 + 16 17 18 19 20 + 16 2S 0.01896 + 17 3PX 0.00000 0.00049 + 18 3PY -0.00372 0.00000 0.00168 + 19 3PZ 0.00271 0.00000 -0.00077 0.00099 + 20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867 + 21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575 + 22 3PX 0.00000 0.00049 0.00000 0.00000 0.00000 + 23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555 + 24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023 + 21 22 23 24 + 21 2S 0.01896 + 22 3PX 0.00000 0.00049 + 23 3PY 0.00372 0.00000 0.00168 + 24 3PZ 0.00271 0.00000 0.00077 0.00099 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03994 + 2 2S -0.08171 0.20886 + 3 3S -0.10394 0.21701 0.27361 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652 + 6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917 + 9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000 + 10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600 + 13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783 + 16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642 + 19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084 + 20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783 + 21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642 + 24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084 + 6 7 8 9 10 + 6 4PZ 0.26975 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.04762 + 9 5PZ 0.19138 0.00000 0.00000 0.14039 + 10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000 + 13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513 + 16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059 + 19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014 + 20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513 + 21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059 + 24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00124 + 13 6D+2 0.00000 0.00000 0.00006 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867 + 16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555 + 19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023 + 20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298 + 21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636 + 24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530 + 16 17 18 19 20 + 16 2S 0.01896 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00372 0.00000 0.00168 + 19 3PZ 0.00271 0.00000 -0.00077 0.00099 + 20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867 + 21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555 + 24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023 + 21 22 23 24 + 21 2S 0.01896 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00372 0.00000 0.00168 + 24 3PZ 0.00271 0.00000 0.00077 0.00099 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07988 + 2 2S -0.03537 0.41772 + 3 3S -0.03778 0.34515 0.54721 + 4 4PX 0.00000 0.00000 0.00000 0.40431 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41304 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16305 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10356 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361 + 16 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217 + 17 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 + 18 3PY -0.00084 0.00658 0.00171 0.00000 0.00213 + 19 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640 + 20 3 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361 + 21 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217 + 22 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 + 23 3PY -0.00084 0.00658 0.00171 0.00000 0.00213 + 24 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640 + 6 7 8 9 10 + 6 4PZ 0.53949 + 7 5PX 0.00000 0.24116 + 8 5PY 0.00000 0.00000 0.09524 + 9 5PZ 0.19986 0.00000 0.00000 0.28078 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00113 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030 + 16 2S 0.00634 0.00000 0.01848 0.01387 0.00001 + 17 3PX 0.00000 0.00376 0.00000 0.00000 0.00000 + 18 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026 + 19 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007 + 20 3 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030 + 21 2S 0.00634 0.00000 0.01848 0.01387 0.00001 + 22 3PX 0.00000 0.00376 0.00000 0.00000 0.00000 + 23 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026 + 24 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007 + 11 12 13 14 15 + 11 6D+1 0.00066 + 12 6D-1 0.00000 0.00248 + 13 6D+2 0.00000 0.00000 0.00012 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00605 0.00066 0.00000 0.37734 + 16 2S 0.00000 0.00032 0.00002 0.00000 0.07636 + 17 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00018 -0.00002 0.00000 0.00000 + 19 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00605 0.00066 0.00000 -0.00441 + 21 2S 0.00000 0.00032 0.00002 0.00000 -0.01237 + 22 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00018 -0.00002 0.00000 0.00162 + 24 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.03791 + 17 3PX 0.00000 0.00049 + 18 3PY 0.00000 0.00000 0.00336 + 19 3PZ 0.00000 0.00000 0.00000 0.00198 + 20 3 H 1S -0.01237 0.00000 0.00162 0.00000 0.37734 + 21 2S -0.01110 0.00000 0.00011 0.00000 0.07636 + 22 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 23 3PY 0.00011 0.00000 0.00052 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 21 22 23 24 + 21 2S 0.03791 + 22 3PX 0.00000 0.00049 + 23 3PY 0.00000 0.00000 0.00336 + 24 3PZ 0.00000 0.00000 0.00000 0.00198 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99880 0.99940 0.99940 0.00000 + 2 2S 0.81809 0.40904 0.40904 0.00000 + 3 3S 0.82499 0.41249 0.41249 0.00000 + 4 4PX 0.57294 0.57294 0.00000 0.57294 + 5 4PY 0.70523 0.35261 0.35261 0.00000 + 6 4PZ 0.86181 0.43091 0.43091 0.00000 + 7 5PX 0.41172 0.41172 0.00000 0.41172 + 8 5PY 0.37328 0.18664 0.18664 0.00000 + 9 5PZ 0.62512 0.31256 0.31256 0.00000 + 10 6D 0 0.00242 0.00121 0.00121 0.00000 + 11 6D+1 0.00094 0.00094 0.00000 0.00094 + 12 6D-1 0.01575 0.00787 0.00787 0.00000 + 13 6D+2 0.00145 0.00072 0.00072 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.72381 0.36190 0.36190 0.00000 + 16 2S 0.11622 0.05811 0.05811 0.00000 + 17 3PX 0.00720 0.00720 0.00000 0.00720 + 18 3PY 0.02649 0.01325 0.01325 0.00000 + 19 3PZ 0.02002 0.01001 0.01001 0.00000 + 20 3 H 1S 0.72381 0.36190 0.36190 0.00000 + 21 2S 0.11622 0.05811 0.05811 0.00000 + 22 3PX 0.00720 0.00720 0.00000 0.00720 + 23 3PY 0.02649 0.01325 0.01325 0.00000 + 24 3PZ 0.02002 0.01001 0.01001 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 N 6.500166 0.356181 0.356181 + 2 H 0.356181 0.573817 -0.036261 + 3 H 0.356181 -0.036261 0.573817 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 N 0.972227 0.006688 0.006688 + 2 H 0.006688 0.000493 0.000018 + 3 H 0.006688 0.000018 0.000493 + Mulliken charges and spin densities: + 1 2 + 1 N -0.212528 0.985603 + 2 H 0.106264 0.007198 + 3 H 0.106264 0.007198 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 1.000000 + Electronic spatial extent (au): = 21.3860 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9591 Tot= 1.9591 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.7976 YY= -5.4455 ZZ= -7.2057 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3146 YY= 1.0374 ZZ= -0.7228 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8124 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3683 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2526 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.3442 YYYY= -8.9054 ZZZZ= -9.1991 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6365 XXZZ= -2.4641 YYZZ= -2.6205 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.514065668132D+00 E-N=-1.456106428991D+02 KE= 5.548425616819D+01 + Symmetry A1 KE= 5.117776056233D+01 + Symmetry A2 KE= 1.348546380849D-35 + Symmetry B1 KE= 1.732992053841D+00 + Symmetry B2 KE= 2.573503552015D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.590582 22.135810 + 2 (A1)--O -1.145706 1.833581 + 3 (B2)--O -0.631543 1.286752 + 4 (A1)--O -0.497826 1.619489 + 5 (B1)--O -0.495402 1.732992 + 6 (A1)--V 0.182073 0.694570 + 7 (B2)--V 0.256439 0.711683 + 8 (B2)--V 0.712063 1.533494 + 9 (A1)--V 0.815027 2.060692 + 10 (B1)--V 0.920123 2.731171 + 11 (A1)--V 0.966535 2.512474 + 12 (B2)--V 1.061157 2.554968 + 13 (A1)--V 1.285760 2.296537 + 14 (A2)--V 1.384793 1.922250 + 15 (A1)--V 1.439226 2.290875 + 16 (B1)--V 1.527904 2.081269 + 17 (B2)--V 1.853861 2.247774 + 18 (A1)--V 2.201566 3.365028 + 19 (B2)--V 2.242109 3.396441 + 20 (B1)--V 2.447079 3.158598 + 21 (A2)--V 2.469507 3.211294 + 22 (A1)--V 2.744161 3.491977 + 23 (A1)--V 2.994347 4.601321 + 24 (B2)--V 3.300364 4.801841 + Total kinetic energy from orbitals= 5.721724822203D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.129220 -1.064143 -1.065076 + 2 Atom -0.012833 0.029736 -0.016904 + 3 Atom -0.012833 0.029736 -0.016904 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.094774 + 3 Atom 0.000000 0.000000 0.094774 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0651 -41.078 -14.658 -13.702 0.0000 0.0000 1.0000 + 1 N(14) Bbb -1.0641 -41.042 -14.645 -13.690 0.0000 1.0000 0.0000 + Bcc 2.1292 82.119 29.302 27.392 1.0000 0.0000 0.0000 + + Baa -0.0912 -48.652 -17.360 -16.229 0.0000 0.6169 0.7871 + 2 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000 + Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 -0.6169 + + Baa -0.0912 -48.652 -17.360 -16.229 0.0000 -0.6169 0.7871 + 3 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000 + Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 0.6169 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2N1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\H,1,1.03128471\H, + 1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B1\HF=-5 + 5.5626037\MP2=-55.7108275\MP3=-55.7274183\PUHF=-55.5626037\PMP2-0=-55. + 7108275\MP4SDQ=-55.7294919\CCSD=-55.7301824\CCSD(T)=-55.7328697\RMSD=6 + .406e-09\PG=C02V [C2(N1),SGV(H2)]\\@ + + + ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. + MARTIN FARQUHAR TUPPER + Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:02:08 2019. diff --git a/Ref/Molecules/g09/VDZ/NH2.xyz b/Ref/Molecules/g09/VDZ/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/Ref/Molecules/g09/NH3.inp b/Ref/Molecules/g09/VDZ/NH3.inp similarity index 74% rename from Ref/Molecules/g09/NH3.inp rename to Ref/Molecules/g09/VDZ/NH3.inp index 86b3854..1a3acba 100644 --- a/Ref/Molecules/g09/NH3.inp +++ b/Ref/Molecules/g09/VDZ/NH3.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/NH3.out b/Ref/Molecules/g09/VDZ/NH3.out new file mode 100644 index 0000000..04a9c61 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NH3.out @@ -0,0 +1,1283 @@ + Entering Gaussian System, Link 0=g09 + Input=NH3.inp + Output=NH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39994.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39995. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:02:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + X 1 1. + H 1 RNH 2 XNH + H 1 RNH 2 XNH 3 120. 0 + H 1 RNH 2 XNH 3 240. 0 + Variables: + RNH 1.01719 + XNH 113.26167 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 14 1 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.934507 0.000000 -0.401722 + 3 1 0 -0.467254 -0.809307 -0.401722 + 4 1 0 -0.467254 0.809307 -0.401722 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 N 0.000000 + 2 H 1.017194 0.000000 + 3 H 1.017194 1.618614 0.000000 + 4 H 1.017194 1.618614 1.618614 0.000000 + Stoichiometry H3N + Framework group C3V[C3(N),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.120516 + 2 1 0 0.000000 0.934507 -0.281205 + 3 1 0 0.809307 -0.467254 -0.281205 + 4 1 0 -0.809307 -0.467254 -0.281205 + --------------------------------------------------------------------- + Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 + Leave Link 202 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 37 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.227743117972 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.227743117972 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.227743117972 + 0.8170000000D+00 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.765963069361 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.765963069361 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.765963069361 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 10 S 3 bf 20 - 20 1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 11 S 1 bf 21 - 21 1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 12 P 1 bf 22 - 24 1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 13 S 3 bf 25 - 25 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 14 S 1 bf 26 - 26 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 15 P 1 bf 27 - 29 -1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A' symmetry. + There are 10 symmetry adapted cartesian basis functions of A" symmetry. + There are 19 symmetry adapted basis functions of A' symmetry. + There are 10 symmetry adapted basis functions of A" symmetry. + 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 11.9056721986 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 29 RedAO= T EigKep= 3.56D-02 NBF= 19 10 + NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 + Leave Link 302 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -56.3194241386504 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=954123. + IVT= 21770 IEndB= 21770 NGot= 33554432 MDV= 33434916 + LenX= 33434916 LenY= 33433575 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -56.0952852646354 + DIIS: error= 6.97D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -56.0952852646354 IErMin= 1 ErrMin= 6.97D-02 + ErrMax= 6.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01 + IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.497 Goal= None Shift= 0.000 + GapD= 0.497 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.10D-02 MaxDP=1.34D-01 OVMax= 1.34D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -56.1691452403271 Delta-E= -0.073859975692 Rises=F Damp=F + DIIS: error= 3.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -56.1691452403271 IErMin= 2 ErrMin= 3.49D-02 + ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-02 BMatP= 1.26D-01 + IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01 + Coeff-Com: 0.323D+00 0.677D+00 + Coeff-En: 0.348D-02 0.997D+00 + Coeff: 0.211D+00 0.789D+00 + Gap= 0.629 Goal= None Shift= 0.000 + RMSDP=4.60D-03 MaxDP=5.44D-02 DE=-7.39D-02 OVMax= 5.19D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -56.1943502669828 Delta-E= -0.025205026656 Rises=F Damp=F + DIIS: error= 7.78D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -56.1943502669828 IErMin= 3 ErrMin= 7.78D-03 + ErrMax= 7.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 3.24D-02 + IDIUse=3 WtCom= 9.22D-01 WtEn= 7.78D-02 + Coeff-Com: -0.380D-01 0.114D+00 0.924D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.351D-01 0.105D+00 0.930D+00 + Gap= 0.607 Goal= None Shift= 0.000 + RMSDP=8.26D-04 MaxDP=8.84D-03 DE=-2.52D-02 OVMax= 1.05D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -56.1954945160821 Delta-E= -0.001144249099 Rises=F Damp=F + DIIS: error= 6.97D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -56.1954945160821 IErMin= 4 ErrMin= 6.97D-04 + ErrMax= 6.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 1.29D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03 + Coeff-Com: 0.945D-02-0.552D-01-0.297D+00 0.134D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.939D-02-0.548D-01-0.295D+00 0.134D+01 + Gap= 0.608 Goal= None Shift= 0.000 + RMSDP=1.45D-04 MaxDP=1.53D-03 DE=-1.14D-03 OVMax= 2.20D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -56.1955073799041 Delta-E= -0.000012863822 Rises=F Damp=F + DIIS: error= 8.38D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -56.1955073799041 IErMin= 5 ErrMin= 8.38D-05 + ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 7.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01 + Coeff: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=3.58D-05 MaxDP=3.24D-04 DE=-1.29D-05 OVMax= 5.11D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -56.1955077423740 Delta-E= -0.000000362470 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -56.1955077423740 IErMin= 6 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01 + Coeff: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=9.65D-06 MaxDP=9.60D-05 DE=-3.62D-07 OVMax= 1.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -56.1955077662474 Delta-E= -0.000000023873 Rises=F Damp=F + DIIS: error= 5.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -56.1955077662474 IErMin= 7 ErrMin= 5.41D-06 + ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 5.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00 + Coeff-Com: 0.152D+01 + Coeff: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00 + Coeff: 0.152D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.91D-06 MaxDP=2.75D-05 DE=-2.39D-08 OVMax= 4.75D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -56.1955077684592 Delta-E= -0.000000002212 Rises=F Damp=F + DIIS: error= 5.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -56.1955077684592 IErMin= 8 ErrMin= 5.68D-07 + ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01 + Coeff-Com: -0.393D+00 0.130D+01 + Coeff: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01 + Coeff: -0.393D+00 0.130D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=2.79D-06 DE=-2.21D-09 OVMax= 4.18D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -56.1955077684858 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -56.1955077684858 IErMin= 9 ErrMin= 7.90D-08 + ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01 + Coeff-Com: 0.703D-01-0.317D+00 0.126D+01 + Coeff: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01 + Coeff: 0.703D-01-0.317D+00 0.126D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=1.79D-08 MaxDP=2.12D-07 DE=-2.67D-11 OVMax= 2.38D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -56.1955077684862 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.07D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -56.1955077684862 IErMin=10 ErrMin= 8.07D-09 + ErrMax= 8.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 1.14D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03 + Coeff-Com: -0.740D-02 0.403D-01-0.217D+00 0.118D+01 + Coeff: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03 + Coeff: -0.740D-02 0.403D-01-0.217D+00 0.118D+01 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=2.18D-09 MaxDP=1.76D-08 DE=-3.13D-13 OVMax= 1.72D-08 + + SCF Done: E(ROHF) = -56.1955077685 A.U. after 10 cycles + NFock= 10 Conv=0.22D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.609190403674D+01 PE=-1.556546669030D+02 EE= 3.146158289915D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 2.96D-05 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 2.96D-05 + Range of M.O.s used for correlation: 2 29 + NBasis= 29 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 + Singles contribution to E2= -0.1008067408D-16 + Leave Link 801 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33372039 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 41440 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1524210 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33372039 + LASXX= 19092 LTotXX= 19092 LenRXX= 35232 + LTotAB= 16140 MaxLAS= 41440 LenRXY= 0 + NonZer= 54324 LenScr= 720896 LnRSAI= 41440 + LnScr1= 720896 LExtra= 0 Total= 1518464 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6354248500D-02 E2= -0.2125713393D-01 + alpha-beta T2 = 0.4264418927D-01 E2= -0.1443100292D+00 + beta-beta T2 = 0.6354248500D-02 E2= -0.2125713393D-01 + ANorm= 0.1027303600D+01 + E2 = -0.1868242970D+00 EUMP2 = -0.56382332065519D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.56195507768D+02 E(PMP2)= -0.56382332066D+02 + Leave Link 804 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=919073. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.16155411D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0998754D-02 conv= 1.00D-05. + RLE energy= -0.1843709245 + E3= -0.13669392D-01 EROMP3= -0.56396001457D+02 + E4(SDQ)= -0.22162926D-02 ROMP4(SDQ)= -0.56398217750D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18433828 E(Corr)= -56.379846047 + NORM(A)= 0.10265502D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6980822D-01 conv= 1.00D-05. + RLE energy= -0.1860245114 + DE(Corr)= -0.19774790 E(CORR)= -56.393255664 Delta=-1.34D-02 + NORM(A)= 0.10270123D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5473465D-01 conv= 1.00D-05. + RLE energy= -0.2049095862 + DE(Corr)= -0.19821753 E(CORR)= -56.393725294 Delta=-4.70D-04 + NORM(A)= 0.10341089D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5266873D-02 conv= 1.00D-05. + RLE energy= -0.2035926041 + DE(Corr)= -0.20343520 E(CORR)= -56.398942973 Delta=-5.22D-03 + NORM(A)= 0.10337256D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.7447763D-03 conv= 1.00D-05. + RLE energy= -0.2026511379 + DE(Corr)= -0.20323044 E(CORR)= -56.398738211 Delta= 2.05D-04 + NORM(A)= 0.10333266D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.1871902D-03 conv= 1.00D-05. + RLE energy= -0.2030998579 + DE(Corr)= -0.20297035 E(CORR)= -56.398478118 Delta= 2.60D-04 + NORM(A)= 0.10335337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0936642D-04 conv= 1.00D-05. + RLE energy= -0.2030994319 + DE(Corr)= -0.20310027 E(CORR)= -56.398608037 Delta=-1.30D-04 + NORM(A)= 0.10335342D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.3719677D-05 conv= 1.00D-05. + RLE energy= -0.2030996174 + DE(Corr)= -0.20309912 E(CORR)= -56.398606885 Delta= 1.15D-06 + NORM(A)= 0.10335353D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.2387164D-05 conv= 1.00D-05. + RLE energy= -0.2030995550 + DE(Corr)= -0.20309962 E(CORR)= -56.398607391 Delta=-5.06D-07 + NORM(A)= 0.10335353D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6891484D-06 conv= 1.00D-05. + RLE energy= -0.2030995503 + DE(Corr)= -0.20309954 E(CORR)= -56.398607313 Delta= 7.74D-08 + NORM(A)= 0.10335353D+01 + CI/CC converged in 10 iterations to DelEn= 7.74D-08 Conv= 1.00D-07 ErrA1= 5.69D-06 Conv= 1.00D-05 + Largest amplitude= 4.73D-02 + Time for triples= 5.71 seconds. + T4(CCSD)= -0.39378465D-02 + T5(CCSD)= 0.82346331D-04 + CCSD(T)= -0.56402462813D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283 + Alpha virt. eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664 + Alpha virt. eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166 + Alpha virt. eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639 + Alpha virt. eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974 + Alpha virt. eigenvalues -- 2.81974 2.93991 3.31442 3.31442 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283 + 1 1 N 1S 0.99719 -0.19469 0.00000 0.00000 -0.06466 + 2 2S 0.01641 0.40350 0.00000 0.00000 0.14573 + 3 3S -0.00346 0.28150 0.00000 0.00000 0.30678 + 4 4PX 0.00000 0.00000 0.44889 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.44889 0.00000 + 6 4PZ -0.00207 -0.07420 0.00000 0.00000 0.53995 + 7 5PX 0.00000 0.00000 0.21544 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.21544 0.00000 + 9 5PZ 0.00063 0.00908 0.00000 0.00000 0.45720 + 10 6D 0 -0.00017 0.00122 0.00000 0.00000 -0.02016 + 11 6D+1 0.00000 0.00000 -0.02626 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 -0.02626 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.01548 0.00000 + 14 6D-2 0.00000 0.00000 -0.01548 0.00000 0.00000 + 15 2 H 1S -0.00035 0.19648 0.00000 0.37214 -0.09779 + 16 2S 0.00049 0.01954 0.00000 0.13781 -0.03490 + 17 3PX 0.00000 0.00000 0.01975 0.00000 0.00000 + 18 3PY 0.00074 -0.03527 0.00000 -0.02582 0.01345 + 19 3PZ -0.00033 0.00809 0.00000 0.01596 0.01783 + 20 3 H 1S -0.00035 0.19648 0.32229 -0.18607 -0.09779 + 21 2S 0.00049 0.01954 0.11935 -0.06891 -0.03490 + 22 3PX 0.00064 -0.03055 -0.01443 0.01974 0.01165 + 23 3PY -0.00037 0.01764 0.01974 0.00836 -0.00672 + 24 3PZ -0.00033 0.00809 0.01382 -0.00798 0.01783 + 25 4 H 1S -0.00035 0.19648 -0.32229 -0.18607 -0.09779 + 26 2S 0.00049 0.01954 -0.11935 -0.06891 -0.03490 + 27 3PX -0.00064 0.03055 -0.01443 -0.01974 -0.01165 + 28 3PY -0.00037 0.01764 -0.01974 0.00836 -0.00672 + 29 3PZ -0.00033 0.00809 -0.01382 -0.00798 0.01783 + 6 7 8 9 10 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664 + 1 1 N 1S -0.10471 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.07574 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.46248 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.29398 0.00000 -0.10541 0.00000 + 5 4PY 0.00000 0.00000 -0.29398 0.00000 -0.10541 + 6 4PZ -0.14385 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 -0.89524 0.00000 -0.66040 0.00000 + 8 5PY 0.00000 0.00000 -0.89524 0.00000 -0.66040 + 9 5PZ -0.34034 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00558 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.03003 0.00000 -0.08605 0.00000 + 12 6D-1 0.00000 0.00000 0.03003 0.00000 -0.08605 + 13 6D+2 0.00000 0.00000 0.01679 0.00000 -0.11956 + 14 6D-2 0.00000 0.01679 0.00000 -0.11956 0.00000 + 15 2 H 1S -0.04430 0.00000 0.02725 0.00000 1.01255 + 16 2S -0.73561 0.00000 1.78803 0.00000 -0.56322 + 17 3PX 0.00000 0.00573 0.00000 -0.10792 0.00000 + 18 3PY 0.02084 0.00000 -0.03549 0.00000 0.09625 + 19 3PZ -0.00804 0.00000 0.01432 0.00000 -0.07046 + 20 3 H 1S -0.04430 0.02360 -0.01362 0.87689 -0.50627 + 21 2S -0.73561 1.54848 -0.89401 -0.48777 0.28161 + 22 3PX 0.01804 -0.02518 0.01785 0.04521 -0.08841 + 23 3PY -0.01042 0.01785 -0.00458 -0.08841 -0.05688 + 24 3PZ -0.00804 0.01240 -0.00716 -0.06102 0.03523 + 25 4 H 1S -0.04430 -0.02360 -0.01362 -0.87689 -0.50627 + 26 2S -0.73561 -1.54848 -0.89401 0.48777 0.28161 + 27 3PX -0.01804 -0.02518 -0.01785 0.04521 0.08841 + 28 3PY -0.01042 -0.01785 -0.00458 0.08841 -0.05688 + 29 3PZ -0.00804 -0.01240 -0.00716 0.06102 0.03523 + 11 12 13 14 15 + (A1)--V (A1)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166 + 1 1 N 1S 0.06124 0.06030 0.00000 0.00000 0.00000 + 2 2S -0.41522 -0.27936 0.00000 0.00000 0.00000 + 3 3S 0.70837 -0.38485 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.83748 0.00000 + 5 4PY 0.00000 0.00000 -0.83748 0.00000 0.04380 + 6 4PZ 0.40683 -0.84899 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.79104 0.00000 + 8 5PY 0.00000 0.00000 1.79104 0.00000 0.31231 + 9 5PZ -0.34091 1.19692 0.00000 0.00000 0.00000 + 10 6D 0 -0.12778 -0.04122 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.09461 0.00000 + 12 6D-1 0.00000 0.00000 -0.09461 0.00000 0.21165 + 13 6D+2 0.00000 0.00000 -0.11090 0.00000 -0.13801 + 14 6D-2 0.00000 0.00000 0.00000 -0.11090 0.00000 + 15 2 H 1S 0.52744 0.42426 -0.15240 0.00000 -0.16887 + 16 2S -0.45580 -0.00966 -1.22703 0.00000 -0.02473 + 17 3PX 0.00000 0.00000 0.00000 -0.04195 0.00000 + 18 3PY 0.26448 -0.01674 0.32951 0.00000 0.18337 + 19 3PZ 0.00866 0.02889 -0.15300 0.00000 0.44725 + 20 3 H 1S 0.52744 0.42426 0.07620 -0.13198 0.08443 + 21 2S -0.45580 -0.00966 0.61352 -1.06264 0.01237 + 22 3PX 0.22904 -0.01450 -0.16085 0.23665 -0.28584 + 23 3PY -0.13224 0.00837 0.05091 -0.16085 -0.31172 + 24 3PZ 0.00866 0.02889 0.07650 -0.13250 -0.22363 + 25 4 H 1S 0.52744 0.42426 0.07620 0.13198 0.08443 + 26 2S -0.45580 -0.00966 0.61352 1.06264 0.01237 + 27 3PX -0.22904 0.01450 0.16085 0.23665 0.28584 + 28 3PY -0.13224 0.00837 0.05091 0.16085 -0.31172 + 29 3PZ 0.00866 0.02889 0.07650 0.13250 -0.22363 + 16 17 18 19 20 + (E)--V (A1)--V (A2)--V (A1)--V (E)--V + Eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639 + 1 1 N 1S 0.00000 -0.00890 0.00000 -0.05139 0.00000 + 2 2S 0.00000 -1.32830 0.00000 -1.34901 0.00000 + 3 3S 0.00000 2.75855 0.00000 2.67723 0.00000 + 4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01879 + 6 4PZ 0.00000 -0.02299 0.00000 -0.00005 0.00000 + 7 5PX -0.31231 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.96501 + 9 5PZ 0.00000 -0.15374 0.00000 -1.08927 0.00000 + 10 6D 0 0.00000 0.16592 0.00000 -0.28852 0.00000 + 11 6D+1 -0.21165 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.14027 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03694 + 14 6D-2 0.13801 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.32158 0.00000 -0.72610 -0.41218 + 16 2S 0.00000 -0.41434 0.00000 -0.23666 -0.17992 + 17 3PX 0.47674 0.00000 0.62503 0.00000 0.00000 + 18 3PY 0.00000 0.05714 0.00000 0.09378 -0.32262 + 19 3PZ 0.00000 -0.33727 0.00000 0.42071 -0.63665 + 20 3 H 1S 0.14625 -0.32158 0.00000 -0.72610 0.20609 + 21 2S 0.02142 -0.41434 0.00000 -0.23666 0.08996 + 22 3PX -0.01834 0.04949 -0.31251 0.08122 -0.14038 + 23 3PY 0.28584 -0.02857 -0.54129 -0.04689 -0.56576 + 24 3PZ -0.38733 -0.33727 0.00000 0.42071 0.31832 + 25 4 H 1S -0.14625 -0.32158 0.00000 -0.72610 0.20609 + 26 2S -0.02142 -0.41434 0.00000 -0.23666 0.08996 + 27 3PX -0.01834 -0.04949 -0.31251 -0.08122 0.14038 + 28 3PY -0.28584 -0.02857 0.54129 -0.04689 -0.56576 + 29 3PZ 0.38733 -0.33727 0.00000 0.42071 0.31832 + 21 22 23 24 25 + (E)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974 + 1 1 N 1S 0.00000 0.00000 0.00000 -0.05097 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.36915 0.00000 + 3 3S 0.00000 0.00000 0.00000 1.35063 0.00000 + 4 4PX 0.01879 0.73171 0.00000 0.00000 -0.01877 + 5 4PY 0.00000 0.00000 0.73171 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.42419 0.00000 + 7 5PX 0.96501 -0.07542 0.00000 0.00000 0.47848 + 8 5PY 0.00000 0.00000 -0.07542 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.77468 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.71007 0.00000 + 11 6D+1 0.14027 0.26123 0.00000 0.00000 -0.83255 + 12 6D-1 0.00000 0.00000 0.26123 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.29837 0.00000 0.00000 + 14 6D-2 -0.03694 0.29837 0.00000 0.00000 0.84685 + 15 2 H 1S 0.00000 0.00000 -0.00047 -0.51147 0.00000 + 16 2S 0.00000 0.00000 -0.34225 -0.18855 0.00000 + 17 3PX -0.64680 -0.05269 0.00000 0.00000 -0.66740 + 18 3PY 0.00000 0.00000 0.76737 0.66113 0.00000 + 19 3PZ 0.00000 0.00000 -0.38089 0.27958 0.00000 + 20 3 H 1S -0.35696 -0.00040 0.00023 -0.51147 -0.12282 + 21 2S -0.15582 -0.29640 0.17113 -0.18855 -0.10075 + 22 3PX -0.40366 0.56236 -0.35509 0.57256 -0.08478 + 23 3PY -0.14038 -0.35509 0.15233 -0.33056 -0.33637 + 24 3PZ -0.55135 -0.32986 0.19044 0.27958 0.28816 + 25 4 H 1S 0.35696 0.00040 0.00023 -0.51147 0.12282 + 26 2S 0.15582 0.29640 0.17113 -0.18855 0.10075 + 27 3PX -0.40366 0.56236 0.35509 -0.57256 -0.08478 + 28 3PY 0.14038 0.35509 0.15233 -0.33056 0.33637 + 29 3PZ 0.55135 0.32986 0.19044 0.27958 -0.28816 + 26 27 28 29 + (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 2.81974 2.93991 3.31442 3.31442 + 1 1 N 1S 0.00000 -0.07739 0.00000 0.00000 + 2 2S 0.00000 0.62203 0.00000 0.00000 + 3 3S 0.00000 2.15185 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.85930 + 5 4PY -0.01877 0.00000 -0.85930 0.00000 + 6 4PZ 0.00000 -0.55263 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -1.26242 + 8 5PY 0.47848 0.00000 -1.26242 0.00000 + 9 5PZ 0.00000 -0.36732 0.00000 0.00000 + 10 6D 0 0.00000 -0.91405 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 1.00800 + 12 6D-1 -0.83255 0.00000 1.00800 0.00000 + 13 6D+2 0.84685 0.00000 1.09002 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.09002 + 15 2 H 1S -0.14182 -0.90024 1.52167 0.00000 + 16 2S -0.11634 -0.24932 0.49803 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.04618 + 18 3PY 0.10942 0.67464 -1.06003 0.00000 + 19 3PZ 0.33273 -0.51009 0.44902 0.00000 + 20 3 H 1S 0.07091 -0.90024 -0.76083 1.31780 + 21 2S 0.05817 -0.24932 -0.24902 0.43131 + 22 3PX -0.33637 0.58426 0.47900 -0.78348 + 23 3PY -0.47319 -0.33732 -0.23037 0.47900 + 24 3PZ -0.16637 -0.51009 -0.22451 0.38886 + 25 4 H 1S 0.07091 -0.90024 -0.76083 -1.31780 + 26 2S 0.05817 -0.24932 -0.24902 -0.43131 + 27 3PX 0.33637 -0.58426 -0.47900 -0.78348 + 28 3PY -0.47319 -0.33732 -0.23037 -0.47900 + 29 3PZ -0.16637 -0.51009 -0.22451 -0.38886 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03647 + 2 2S -0.07161 0.18432 + 3 3S -0.07809 0.15824 0.17337 + 4 4PX 0.00000 0.00000 0.00000 0.20150 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150 + 6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671 + 9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000 + 10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695 + 14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000 + 15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705 + 16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186 + 17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000 + 18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159 + 19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717 + 20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353 + 21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093 + 22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886 + 23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375 + 24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358 + 25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353 + 26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093 + 27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886 + 28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375 + 29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358 + 6 7 8 9 10 + 6 4PZ 0.29706 + 7 5PX 0.00000 0.04641 + 8 5PY 0.00000 0.00000 0.04641 + 9 5PZ 0.24619 0.00000 0.00000 0.20912 + 10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041 + 11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000 + 14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 + 15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221 + 16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073 + 17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000 + 18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031 + 19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035 + 20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221 + 21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073 + 22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027 + 23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016 + 24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035 + 25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221 + 26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073 + 27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027 + 28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016 + 29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035 + 11 12 13 14 15 + 11 6D+1 0.00069 + 12 6D-1 0.00000 0.00069 + 13 6D+2 0.00000 0.00041 0.00024 + 14 6D-2 0.00041 0.00000 0.00000 0.00024 + 15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666 + 16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854 + 17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000 + 18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786 + 19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579 + 20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108 + 21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839 + 22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020 + 23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723 + 24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312 + 25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108 + 26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839 + 27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020 + 28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723 + 29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312 + 16 17 18 19 20 + 16 2S 0.02059 + 17 3PX 0.00000 0.00039 + 18 3PY -0.00472 0.00000 0.00209 + 19 3PZ 0.00174 0.00000 -0.00046 0.00064 + 20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666 + 21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854 + 22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546 + 23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893 + 24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579 + 25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108 + 26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839 + 27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616 + 28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379 + 29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312 + 21 22 23 24 25 + 21 2S 0.02059 + 22 3PX -0.00408 0.00167 + 23 3PY 0.00236 -0.00074 0.00082 + 24 3PZ 0.00174 -0.00040 0.00023 0.00064 + 25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666 + 26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854 + 27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546 + 28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893 + 29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579 + 26 27 28 29 + 26 2S 0.02059 + 27 3PX 0.00408 0.00167 + 28 3PY 0.00236 0.00074 0.00082 + 29 3PZ 0.00174 0.00040 0.00023 0.00064 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03647 + 2 2S -0.07161 0.18432 + 3 3S -0.07809 0.15824 0.17337 + 4 4PX 0.00000 0.00000 0.00000 0.20150 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150 + 6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671 + 9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000 + 10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695 + 14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000 + 15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705 + 16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186 + 17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000 + 18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159 + 19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717 + 20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353 + 21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093 + 22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886 + 23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375 + 24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358 + 25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353 + 26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093 + 27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886 + 28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375 + 29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358 + 6 7 8 9 10 + 6 4PZ 0.29706 + 7 5PX 0.00000 0.04641 + 8 5PY 0.00000 0.00000 0.04641 + 9 5PZ 0.24619 0.00000 0.00000 0.20912 + 10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041 + 11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000 + 14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 + 15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221 + 16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073 + 17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000 + 18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031 + 19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035 + 20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221 + 21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073 + 22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027 + 23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016 + 24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035 + 25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221 + 26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073 + 27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027 + 28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016 + 29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035 + 11 12 13 14 15 + 11 6D+1 0.00069 + 12 6D-1 0.00000 0.00069 + 13 6D+2 0.00000 0.00041 0.00024 + 14 6D-2 0.00041 0.00000 0.00000 0.00024 + 15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666 + 16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854 + 17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000 + 18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786 + 19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579 + 20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108 + 21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839 + 22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020 + 23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723 + 24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312 + 25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108 + 26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839 + 27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020 + 28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723 + 29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312 + 16 17 18 19 20 + 16 2S 0.02059 + 17 3PX 0.00000 0.00039 + 18 3PY -0.00472 0.00000 0.00209 + 19 3PZ 0.00174 0.00000 -0.00046 0.00064 + 20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666 + 21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854 + 22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546 + 23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893 + 24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579 + 25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108 + 26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839 + 27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616 + 28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379 + 29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312 + 21 22 23 24 25 + 21 2S 0.02059 + 22 3PX -0.00408 0.00167 + 23 3PY 0.00236 -0.00074 0.00082 + 24 3PZ 0.00174 -0.00040 0.00023 0.00064 + 25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666 + 26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854 + 27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546 + 28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893 + 29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579 + 26 27 28 29 + 26 2S 0.02059 + 27 3PX 0.00408 0.00167 + 28 3PY 0.00236 0.00074 0.00082 + 29 3PZ 0.00174 0.00040 0.00023 0.00064 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.07294 + 2 2S -0.03100 0.36864 + 3 3S -0.02838 0.25167 0.34674 + 4 4PX 0.00000 0.00000 0.00000 0.40300 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.40300 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10099 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10099 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00332 0.04136 0.02455 0.00000 0.10054 + 16 2S -0.00016 0.00229 -0.00726 0.00000 0.01632 + 17 3PX 0.00000 0.00000 0.00000 0.00366 0.00000 + 18 3PY -0.00128 0.00982 0.00343 0.00000 0.00720 + 19 3PZ -0.00025 0.00202 0.00197 0.00000 0.00318 + 20 3 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514 + 21 2S -0.00016 0.00229 -0.00726 0.01224 0.00408 + 22 3PX -0.00096 0.00736 0.00257 0.00235 0.00397 + 23 3PY -0.00032 0.00245 0.00086 0.00397 0.00058 + 24 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080 + 25 4 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514 + 26 2S -0.00016 0.00229 -0.00726 0.01224 0.00408 + 27 3PX -0.00096 0.00736 0.00257 0.00235 0.00397 + 28 3PY -0.00032 0.00245 0.00086 0.00397 0.00058 + 29 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080 + 6 7 8 9 10 + 6 4PZ 0.59412 + 7 5PX 0.00000 0.09283 + 8 5PY 0.00000 0.00000 0.09283 + 9 5PZ 0.25710 0.00000 0.00000 0.41823 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00082 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.01743 0.00000 0.08971 0.02065 -0.00037 + 16 2S 0.00230 0.00000 0.02470 0.00564 -0.00002 + 17 3PX 0.00000 0.00299 0.00000 0.00000 0.00000 + 18 3PY 0.00439 0.00000 0.00019 0.00184 0.00003 + 19 3PZ 0.00200 0.00000 0.00109 0.00465 0.00017 + 20 3 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037 + 21 2S 0.00230 0.01853 0.00618 0.00564 -0.00002 + 22 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002 + 23 3PY 0.00110 0.00135 0.00093 0.00046 0.00001 + 24 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017 + 25 4 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037 + 26 2S 0.00230 0.01853 0.00618 0.00564 -0.00002 + 27 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002 + 28 3PY 0.00110 0.00135 0.00093 0.00046 0.00001 + 29 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017 + 11 12 13 14 15 + 11 6D+1 0.00138 + 12 6D-1 0.00000 0.00138 + 13 6D+2 0.00000 0.00000 0.00048 + 14 6D-2 0.00000 0.00000 0.00000 0.00048 + 15 2 H 1S 0.00000 0.00387 0.00265 0.00000 0.37332 + 16 2S 0.00000 0.00020 0.00014 0.00000 0.08018 + 17 3PX 0.00016 0.00000 0.00000 -0.00022 0.00000 + 18 3PY 0.00000 0.00029 0.00006 0.00000 0.00000 + 19 3PZ 0.00000 -0.00017 0.00009 0.00000 0.00000 + 20 3 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387 + 21 2S 0.00015 0.00005 0.00003 0.00010 -0.01009 + 22 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002 + 23 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153 + 24 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000 + 25 4 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387 + 26 2S 0.00015 0.00005 0.00003 0.00010 -0.01009 + 27 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002 + 28 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153 + 29 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000 + 16 17 18 19 20 + 16 2S 0.04119 + 17 3PX 0.00000 0.00078 + 18 3PY 0.00000 0.00000 0.00418 + 19 3PZ 0.00000 0.00000 0.00000 0.00128 + 20 3 H 1S -0.01009 0.00078 0.00073 0.00000 0.37332 + 21 2S -0.00892 0.00039 -0.00018 0.00000 0.08018 + 22 3PX -0.00028 0.00001 0.00014 0.00000 0.00000 + 23 3PY 0.00050 0.00008 0.00025 0.00000 0.00000 + 24 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 25 4 H 1S -0.01009 0.00078 0.00073 0.00000 -0.00387 + 26 2S -0.00892 0.00039 -0.00018 0.00000 -0.01009 + 27 3PX -0.00028 0.00001 0.00014 0.00000 0.00150 + 28 3PY 0.00050 0.00008 0.00025 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 21 22 23 24 25 + 21 2S 0.04119 + 22 3PX 0.00000 0.00333 + 23 3PY 0.00000 0.00000 0.00163 + 24 3PZ 0.00000 0.00000 0.00000 0.00128 + 25 4 H 1S -0.01009 0.00150 0.00000 0.00000 0.37332 + 26 2S -0.00892 0.00021 0.00000 0.00000 0.08018 + 27 3PX 0.00021 0.00048 0.00000 0.00000 0.00000 + 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 + 26 27 28 29 + 26 2S 0.04119 + 27 3PX 0.00000 0.00333 + 28 3PY 0.00000 0.00000 0.00163 + 29 3PZ 0.00000 0.00000 0.00000 0.00128 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99854 0.99927 0.99927 0.00000 + 2 2S 0.75577 0.37788 0.37788 0.00000 + 3 3S 0.63809 0.31905 0.31905 0.00000 + 4 4PX 0.70036 0.35018 0.35018 0.00000 + 5 4PY 0.70036 0.35018 0.35018 0.00000 + 6 4PZ 0.92959 0.46479 0.46479 0.00000 + 7 5PX 0.37183 0.18591 0.18591 0.00000 + 8 5PY 0.37183 0.18591 0.18591 0.00000 + 9 5PZ 0.77370 0.38685 0.38685 0.00000 + 10 6D 0 0.00027 0.00013 0.00013 0.00000 + 11 6D+1 0.00792 0.00396 0.00396 0.00000 + 12 6D-1 0.00792 0.00396 0.00396 0.00000 + 13 6D+2 0.00456 0.00228 0.00228 0.00000 + 14 6D-2 0.00456 0.00228 0.00228 0.00000 + 15 2 H 1S 0.72566 0.36283 0.36283 0.00000 + 16 2S 0.12792 0.06396 0.06396 0.00000 + 17 3PX 0.00988 0.00494 0.00494 0.00000 + 18 3PY 0.03205 0.01602 0.01602 0.00000 + 19 3PZ 0.01607 0.00803 0.00803 0.00000 + 20 3 H 1S 0.72566 0.36283 0.36283 0.00000 + 21 2S 0.12792 0.06396 0.06396 0.00000 + 22 3PX 0.02650 0.01325 0.01325 0.00000 + 23 3PY 0.01542 0.00771 0.00771 0.00000 + 24 3PZ 0.01607 0.00803 0.00803 0.00000 + 25 4 H 1S 0.72566 0.36283 0.36283 0.00000 + 26 2S 0.12792 0.06396 0.06396 0.00000 + 27 3PX 0.02650 0.01325 0.01325 0.00000 + 28 3PY 0.01542 0.00771 0.00771 0.00000 + 29 3PZ 0.01607 0.00803 0.00803 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 N 6.099632 0.388547 0.388547 0.388547 + 2 H 0.388547 0.581108 -0.029040 -0.029040 + 3 H 0.388547 -0.029040 0.581108 -0.029040 + 4 H 0.388547 -0.029040 -0.029040 0.581108 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.265275 0.000000 + 2 H 0.088425 0.000000 + 3 H 0.088425 0.000000 + 4 H 0.088425 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + Electronic spatial extent (au): = 26.0301 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.7535 Tot= 1.7535 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1128 YY= -6.1128 ZZ= -8.5739 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8204 YY= 0.8204 ZZ= -1.6407 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.7872 ZZZ= -1.4793 XYY= 0.0000 + XXY= -0.7872 XXZ= -0.8336 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8336 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.4137 YYYY= -9.4137 ZZZZ= -9.2217 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3500 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.1379 XXZZ= -3.1392 YYZZ= -3.1392 + XXYZ= 0.3500 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.190567219859D+01 E-N=-1.556546670689D+02 KE= 5.609190403674D+01 + Symmetry A' KE= 5.354500631609D+01 + Symmetry A" KE= 2.546897720651D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.539127 22.124772 + 2 (A1)--O -1.131988 1.780743 + 3 (E)--O -0.612927 1.273449 + 4 (E)--O -0.612927 1.273449 + 5 (A1)--O -0.422830 1.593539 + 6 (A1)--V 0.185855 0.689569 + 7 (E)--V 0.269854 0.680184 + 8 (E)--V 0.269854 0.680184 + 9 (E)--V 0.726638 1.511419 + 10 (E)--V 0.726638 1.511419 + 11 (A1)--V 0.884947 2.210155 + 12 (A1)--V 0.998856 2.660714 + 13 (E)--V 1.073018 2.569840 + 14 (E)--V 1.073018 2.569840 + 15 (E)--V 1.311660 1.820199 + 16 (E)--V 1.311660 1.820199 + 17 (A1)--V 1.382606 2.300665 + 18 (A2)--V 1.768490 2.146093 + 19 (A1)--V 1.922035 2.705899 + 20 (E)--V 1.956386 2.332418 + 21 (E)--V 1.956386 2.332418 + 22 (E)--V 2.296043 3.457276 + 23 (E)--V 2.296043 3.457276 + 24 (A1)--V 2.574855 3.633245 + 25 (E)--V 2.819739 3.547333 + 26 (E)--V 2.819739 3.547333 + 27 (A1)--V 2.939908 4.447076 + 28 (E)--V 3.314420 4.912561 + 29 (E)--V 3.314420 4.912561 + Total kinetic energy from orbitals= 5.609190403674D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3N1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.0171943 + 3,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433 + ,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.1 + 955078\MP2=-56.3823321\MP3=-56.3960015\PUHF=-56.1955078\PMP2-0=-56.382 + 3321\MP4SDQ=-56.3982177\CCSD=-56.3986073\CCSD(T)=-56.4024628\RMSD=2.17 + 7e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ + + + THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. + + -- ZIGGY + Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:02:29 2019. diff --git a/Ref/Molecules/g09/VDZ/NH3.xyz b/Ref/Molecules/g09/VDZ/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/Ref/Molecules/g09/VDZ/NO.inp b/Ref/Molecules/g09/VDZ/NO.inp new file mode 100644 index 0000000..e897a64 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/Ref/Molecules/g09/VDZ/NO.out b/Ref/Molecules/g09/VDZ/NO.out new file mode 100644 index 0000000..9f75d75 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NO.out @@ -0,0 +1,1312 @@ + Entering Gaussian System, Link 0=g09 + Input=NO.inp + Output=NO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39996.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39997. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:02:29 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + O 1 r + Variables: + r 1.15123 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 16 + AtmWgt= 14.0030740 15.9949146 + NucSpn= 2 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 0.0000000 + AtZNuc= 7.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.151227 + --------------------------------------------------------------------- + Stoichiometry NO(2) + Framework group C*V[C*(NO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 -0.613988 + 2 8 0 0.000000 0.000000 0.537239 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 + Leave Link 202 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.160268957229 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.160268957229 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.160268957229 + 0.8170000000D+00 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.015235337575 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.015235337575 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.015235337575 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.015235337575 + 0.1185000000D+01 0.1000000000D+01 + There are 16 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 6 symmetry adapted cartesian basis functions of B1 symmetry. + There are 6 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 6 symmetry adapted basis functions of B1 symmetry. + There are 6 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 25.7411581001 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 28 RedAO= T EigKep= 2.90D-02 NBF= 14 2 6 6 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 + Leave Link 302 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -129.203921606914 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) + Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Leave Link 401 at Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941773. + IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 + LenX= 33485505 LenY= 33484164 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -129.235641222258 + DIIS: error= 5.02D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -129.235641222258 IErMin= 1 ErrMin= 5.02D-02 + ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 4.71D-02 + IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.192 Goal= None Shift= 0.000 + GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.51D-03 MaxDP=3.60D-02 OVMax= 4.05D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -129.243577385653 Delta-E= -0.007936163396 Rises=F Damp=T + DIIS: error= 2.69D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -129.243577385653 IErMin= 2 ErrMin= 2.69D-02 + ErrMax= 2.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 4.71D-02 + IDIUse=3 WtCom= 7.31D-01 WtEn= 2.69D-01 + Coeff-Com: -0.926D+00 0.193D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.677D+00 0.168D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.20D-03 MaxDP=2.12D-02 DE=-7.94D-03 OVMax= 2.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -129.252028249156 Delta-E= -0.008450863502 Rises=F Damp=F + DIIS: error= 7.20D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -129.252028249156 IErMin= 3 ErrMin= 7.20D-03 + ErrMax= 7.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 1.25D-02 + IDIUse=3 WtCom= 9.28D-01 WtEn= 7.20D-02 + Coeff-Com: -0.540D+00 0.100D+01 0.540D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.501D+00 0.928D+00 0.573D+00 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=8.52D-04 MaxDP=1.08D-02 DE=-8.45D-03 OVMax= 9.57D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -129.253300866083 Delta-E= -0.001272616928 Rises=F Damp=F + DIIS: error= 1.83D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -129.253300866083 IErMin= 4 ErrMin= 1.83D-03 + ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 2.06D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 + Coeff-Com: 0.140D-01-0.263D-01-0.191D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.137D-01-0.259D-01-0.187D+00 0.120D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.01D-04 MaxDP=5.31D-03 DE=-1.27D-03 OVMax= 4.28D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -129.253452539623 Delta-E= -0.000151673539 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -129.253452539623 IErMin= 5 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 6.04D-05 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 + Coeff-Com: -0.167D-02 0.794D-02-0.169D+00 0.838D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.164D-02 0.784D-02-0.167D+00 0.828D-01 0.108D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.61D-04 MaxDP=3.05D-03 DE=-1.52D-04 OVMax= 2.28D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -129.253527569104 Delta-E= -0.000075029482 Rises=F Damp=F + DIIS: error= 7.40D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -129.253527569104 IErMin= 6 ErrMin= 7.40D-04 + ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 4.45D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03 + Coeff-Com: -0.125D-01 0.254D-01-0.326D-01 0.105D+00-0.431D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D-01 0.252D-01-0.324D-01 0.104D+00-0.427D+00 0.134D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=1.59D-04 MaxDP=2.27D-03 DE=-7.50D-05 OVMax= 1.89D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -129.253556849515 Delta-E= -0.000029280411 Rises=F Damp=F + DIIS: error= 4.95D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -129.253556849515 IErMin= 7 ErrMin= 4.95D-04 + ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 9.90D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 + Coeff-Com: 0.200D-02-0.403D-02-0.115D-02 0.326D-01-0.107D+00-0.105D+01 + Coeff-Com: 0.212D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.199D-02-0.401D-02-0.114D-02 0.325D-01-0.106D+00-0.104D+01 + Coeff: 0.212D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=3.07D-03 DE=-2.93D-05 OVMax= 2.74D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -129.253575506544 Delta-E= -0.000018657029 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -129.253575506544 IErMin= 8 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.37D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: 0.120D-02-0.192D-02-0.147D-01-0.303D-01 0.432D+00-0.138D+00 + Coeff-Com: -0.103D+01 0.178D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.119D-02-0.191D-02-0.147D-01-0.303D-01 0.431D+00-0.138D+00 + Coeff: -0.103D+01 0.178D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=6.00D-05 MaxDP=8.77D-04 DE=-1.87D-05 OVMax= 1.01D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -129.253576791015 Delta-E= -0.000001284470 Rises=F Damp=F + DIIS: error= 1.51D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -129.253576791015 IErMin= 9 ErrMin= 1.51D-05 + ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00 + Coeff-Com: 0.630D-01-0.465D+00 0.134D+01 + Coeff: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00 + Coeff: 0.630D-01-0.465D+00 0.134D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=5.66D-06 MaxDP=5.80D-05 DE=-1.28D-06 OVMax= 9.92D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -129.253576809609 Delta-E= -0.000000018594 Rises=F Damp=F + DIIS: error= 7.47D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -129.253576809609 IErMin=10 ErrMin= 7.47D-06 + ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01 + Coeff-Com: -0.255D-01 0.104D+00-0.326D+00 0.126D+01 + Coeff: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01 + Coeff: -0.255D-01 0.104D+00-0.326D+00 0.126D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=5.78D-05 DE=-1.86D-08 OVMax= 5.55D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -129.253576813832 Delta-E= -0.000000004223 Rises=F Damp=F + DIIS: error= 4.09D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -129.253576813832 IErMin=11 ErrMin= 4.09D-07 + ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02 + Coeff-Com: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01 + Coeff: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02 + Coeff: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.11D-07 MaxDP=4.61D-06 DE=-4.22D-09 OVMax= 3.87D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -129.253576813848 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -129.253576813848 IErMin=12 ErrMin= 1.04D-07 + ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 4.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03 + Coeff-Com: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01 + Coeff: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03 + Coeff: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=5.31D-08 MaxDP=7.06D-07 DE=-1.68D-11 OVMax= 6.47D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -129.253576813850 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.00D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -129.253576813850 IErMin=13 ErrMin= 8.00D-09 + ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 2.85D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04 + Coeff-Com: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04 + Coeff: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00 + Coeff: 0.123D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.40D-09 MaxDP=4.49D-08 DE=-1.08D-12 OVMax= 4.63D-08 + + SCF Done: E(ROHF) = -129.253576814 A.U. after 13 cycles + NFock= 13 Conv=0.34D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.290827727110D+02 PE=-3.567790576130D+02 EE= 7.270154998808D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 4.81D-05 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 6.18D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 6 NOB= 5 NVA= 20 NVB= 21 + Singles contribution to E2= -0.4160041077D-02 + Leave Link 801 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 33372079 + LASXX= 10883 LTotXX= 10883 LenRXX= 10883 + LTotAB= 13266 MaxLAS= 72540 LenRXY= 72540 + NonZer= 79092 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804319 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33372079 + LASXX= 9480 LTotXX= 9480 LenRXX= 60450 + LTotAB= 6802 MaxLAS= 60450 LenRXY= 6802 + NonZer= 65910 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 788148 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1164649556D-01 E2= -0.4285845264D-01 + alpha-beta T2 = 0.7231272061D-01 E2= -0.2358916553D+00 + beta-beta T2 = 0.1615271280D-01 E2= -0.4669123830D-01 + ANorm= 0.1049805004D+01 + E2 = -0.3296013873D+00 EUMP2 = -0.12958317820116D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.12925357681D+03 E(PMP2)= -0.12958317820D+03 + Leave Link 804 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= -0.90202846D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.2181921D-02 conv= 1.00D-05. + RLE energy= -0.3243869295 + E3= 0.61621009D-02 EROMP3= -0.12957701610D+03 + E4(SDQ)= -0.11794096D-01 ROMP4(SDQ)= -0.12958881020D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32430017 E(Corr)= -129.57787698 + NORM(A)= 0.10477713D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.0389128D-01 conv= 1.00D-05. + RLE energy= -0.3231005236 + DE(Corr)= -0.31735162 E(CORR)= -129.57092843 Delta= 6.95D-03 + NORM(A)= 0.10471761D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2758367D-01 conv= 1.00D-05. + RLE energy= -0.3277028609 + DE(Corr)= -0.32004402 E(CORR)= -129.57362084 Delta=-2.69D-03 + NORM(A)= 0.10496188D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0923030D-01 conv= 1.00D-05. + RLE energy= -0.3348675119 + DE(Corr)= -0.32444240 E(CORR)= -129.57801921 Delta=-4.40D-03 + NORM(A)= 0.10610997D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1419726D-01 conv= 1.00D-05. + RLE energy= -0.3330181045 + DE(Corr)= -0.33713194 E(CORR)= -129.59070876 Delta=-1.27D-02 + NORM(A)= 0.10570613D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.2629025D-03 conv= 1.00D-05. + RLE energy= -0.3329069613 + DE(Corr)= -0.33284470 E(CORR)= -129.58642152 Delta= 4.29D-03 + NORM(A)= 0.10571970D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.7532595D-03 conv= 1.00D-05. + RLE energy= -0.3328919975 + DE(Corr)= -0.33290167 E(CORR)= -129.58647849 Delta=-5.70D-05 + NORM(A)= 0.10572193D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 7.4744246D-04 conv= 1.00D-05. + RLE energy= -0.3329040336 + DE(Corr)= -0.33290729 E(CORR)= -129.58648410 Delta=-5.62D-06 + NORM(A)= 0.10572225D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.9056722D-04 conv= 1.00D-05. + RLE energy= -0.3329012958 + DE(Corr)= -0.33290006 E(CORR)= -129.58647688 Delta= 7.22D-06 + NORM(A)= 0.10572214D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1245738D-04 conv= 1.00D-05. + RLE energy= -0.3329034691 + DE(Corr)= -0.33290190 E(CORR)= -129.58647872 Delta=-1.84D-06 + NORM(A)= 0.10572227D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.4248878D-05 conv= 1.00D-05. + RLE energy= -0.3329023793 + DE(Corr)= -0.33290201 E(CORR)= -129.58647882 Delta=-1.02D-07 + NORM(A)= 0.10572231D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0116349D-05 conv= 1.00D-05. + RLE energy= -0.3329028694 + DE(Corr)= -0.33290278 E(CORR)= -129.58647960 Delta=-7.76D-07 + NORM(A)= 0.10572230D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1005850D-05 conv= 1.00D-05. + RLE energy= -0.3329026077 + DE(Corr)= -0.33290254 E(CORR)= -129.58647936 Delta= 2.39D-07 + NORM(A)= 0.10572229D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.8874488D-06 conv= 1.00D-05. + RLE energy= -0.3329025139 + DE(Corr)= -0.33290259 E(CORR)= -129.58647941 Delta=-4.94D-08 + NORM(A)= 0.10572227D+01 + CI/CC converged in 14 iterations to DelEn=-4.94D-08 Conv= 1.00D-07 ErrA1= 4.89D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 6 9 8 -0.120428D+00 + Largest amplitude= 1.20D-01 + Time for triples= 7.23 seconds. + T4(CCSD)= -0.12996301D-01 + T5(CCSD)= 0.14333575D-02 + CCSD(T)= -0.12959804235D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 11.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) + Virtual (?A) (SG) (?A) (?A) (SG) (SG) (SG) (?A) (?A) (?B) + (?B) (PI) (PI) (?B) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225 + Alpha occ. eigenvalues -- -0.69496 -0.65203 -0.40644 + Alpha virt. eigenvalues -- 0.09812 0.50954 0.86857 0.92486 0.95746 + Alpha virt. eigenvalues -- 1.00222 1.11761 1.17371 1.21222 1.90657 + Alpha virt. eigenvalues -- 1.90658 1.94020 1.97143 1.98525 2.82357 + Alpha virt. eigenvalues -- 2.90669 2.90679 3.49380 3.50291 3.87786 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225 + 1 1 N 1S 0.00013 0.99735 -0.12154 0.15222 -0.09516 + 2 2S -0.00026 0.01456 0.26856 -0.37361 0.18477 + 3 3S 0.00262 -0.00172 0.12245 -0.34550 0.47917 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00019 0.00267 0.19905 0.02741 -0.47079 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00142 0.00004 0.01951 0.04663 -0.17440 + 10 6D 0 -0.00051 0.00100 0.03476 0.00116 -0.03445 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00003 -0.00024 0.00140 0.00095 -0.00096 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.99720 -0.00029 -0.17971 -0.13345 -0.02270 + 16 2S 0.01545 0.00010 0.38702 0.29808 0.03901 + 17 3S -0.00539 -0.00114 0.33815 0.42997 0.11296 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ -0.00194 0.00034 -0.17081 0.32474 0.40286 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00196 0.00121 -0.05454 0.16442 0.24886 + 24 6D 0 0.00027 -0.00068 0.02116 -0.02063 -0.02064 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 -0.00016 0.00004 0.00086 -0.00121 -0.00016 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O V V + Eigenvalues -- -0.69496 -0.65203 -0.40644 0.09812 0.50954 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.07952 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.02983 + 3 3S 0.00000 0.00000 0.00000 0.00000 -2.06744 + 4 4PX 0.00000 0.34122 0.00000 0.48300 0.00000 + 5 4PY 0.31169 0.00000 0.62827 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.17436 + 7 5PX 0.00000 0.21126 0.00000 0.63544 0.00000 + 8 5PY 0.15740 0.00000 0.48697 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.96169 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01079 + 11 6D+1 0.00000 0.05431 0.00000 -0.00730 0.00000 + 12 6D-1 0.04471 0.00000 -0.00788 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00156 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.11575 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.16705 + 17 3S 0.00000 0.00000 0.00000 0.00000 2.16735 + 18 4PX 0.00000 0.50321 0.00000 -0.40306 0.00000 + 19 4PY 0.55608 0.00000 -0.40333 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.22370 + 21 5PX 0.00000 0.33746 0.00000 -0.50085 0.00000 + 22 5PY 0.35419 0.00000 -0.38194 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.32599 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.02827 + 25 6D+1 0.00000 -0.03616 0.00000 -0.01068 0.00000 + 26 6D-1 -0.02950 0.00000 -0.01060 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00127 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.86857 0.92486 0.95746 1.00222 1.11761 + 1 1 N 1S 0.00000 0.00000 -0.01116 0.05539 0.02772 + 2 2S 0.00000 0.00000 0.25504 -1.55040 0.18165 + 3 3S 0.00000 0.00000 -0.00064 1.86120 0.83031 + 4 4PX 0.00000 -0.97397 0.00000 0.00000 0.00000 + 5 4PY -0.91873 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.99183 0.13510 -0.20694 + 7 5PX 0.00000 1.04014 0.00000 0.00000 0.00000 + 8 5PY 1.13188 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.92933 0.17283 0.56425 + 10 6D 0 0.00000 0.00000 -0.06567 0.00919 0.26916 + 11 6D+1 0.00000 -0.07193 0.00000 0.00000 0.00000 + 12 6D-1 -0.05932 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00409 0.00611 0.00037 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.04832 0.01572 0.02956 + 16 2S 0.00000 0.00000 -0.14318 -0.23535 -0.09482 + 17 3S 0.00000 0.00000 0.30233 -0.33281 -0.70319 + 18 4PX 0.00000 -0.18260 0.00000 0.00000 0.00000 + 19 4PY -0.18279 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.11693 -0.17437 -0.86371 + 21 5PX 0.00000 0.03023 0.00000 0.00000 0.00000 + 22 5PY -0.06691 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.49660 0.24063 1.46190 + 24 6D 0 0.00000 0.00000 0.12953 -0.08886 -0.04530 + 25 6D+1 0.00000 0.05869 0.00000 0.00000 0.00000 + 26 6D-1 0.04871 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00026 0.00149 -0.00131 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.17371 1.21222 1.90657 1.90658 1.94020 + 1 1 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.03208 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.15441 0.00000 0.00000 + 4 4PX 0.00000 0.23753 0.00000 0.00000 0.00000 + 5 4PY 0.16302 0.00000 0.00000 0.00000 -0.14370 + 6 4PZ 0.00000 0.00000 -0.00288 0.00000 0.00000 + 7 5PX 0.00000 -0.63009 0.00000 0.00000 0.00000 + 8 5PY -0.61855 0.00000 0.00000 0.00000 0.18250 + 9 5PZ 0.00000 0.00000 -0.08753 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.01034 0.00000 0.00000 + 11 6D+1 0.00000 -0.08711 0.00000 0.00000 0.00000 + 12 6D-1 -0.07682 0.00000 0.00000 0.00000 0.88100 + 13 6D+2 0.00000 0.00000 0.96326 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.96445 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00015 0.00000 0.00000 + 16 2S 0.00000 0.00000 -0.09201 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.21056 0.00000 0.00000 + 18 4PX 0.00000 -0.93415 0.00000 0.00000 0.00000 + 19 4PY -0.90778 0.00000 0.00000 0.00000 -0.20038 + 20 4PZ 0.00000 0.00000 0.00566 0.00000 0.00000 + 21 5PX 0.00000 1.26322 0.00000 0.00000 0.00000 + 22 5PY 1.29617 0.00000 0.00000 0.00000 -0.18125 + 23 5PZ 0.00000 0.00000 -0.07792 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 -0.00223 0.00000 0.00000 + 25 6D+1 0.00000 0.02757 0.00000 0.00000 0.00000 + 26 6D-1 0.02748 0.00000 0.00000 0.00000 -0.30482 + 27 6D+2 0.00000 0.00000 0.18773 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.18778 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.97143 1.98525 2.82357 2.90669 2.90679 + 1 1 N 1S 0.00000 0.00734 -0.05052 0.00000 0.00053 + 2 2S 0.00000 0.46048 -0.27563 0.00000 0.00003 + 3 3S 0.00000 -3.05437 0.99721 0.00000 0.00262 + 4 4PX -0.16403 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.10658 0.11690 0.00000 -0.00091 + 7 5PX 0.18080 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -1.79004 0.81237 0.00000 0.00053 + 10 6D 0 0.00000 -0.25212 1.21822 0.00000 -0.00430 + 11 6D+1 0.87903 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 -0.04701 -0.00343 0.00000 -0.28115 + 14 6D-2 0.00000 0.00000 0.00000 -0.28115 0.00000 + 15 2 O 1S 0.00000 -0.00986 0.03252 0.00000 -0.00017 + 16 2S 0.00000 -1.88925 -0.51231 0.00000 0.00910 + 17 3S 0.00000 4.39176 -0.80743 0.00000 -0.00860 + 18 4PX -0.21873 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.04195 0.71269 0.00000 -0.00433 + 21 5PX -0.16727 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.65750 0.07303 0.00000 0.00543 + 24 6D 0 0.00000 -0.09092 0.06221 0.00000 -0.00085 + 25 6D+1 -0.30225 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 -0.00591 0.00431 0.00000 0.98686 + 28 6D-2 0.00000 0.00000 0.00000 0.98688 0.00000 + 26 27 28 + V V V + Eigenvalues -- 3.49380 3.50291 3.87786 + 1 1 N 1S 0.00000 0.00000 0.04498 + 2 2S 0.00000 0.00000 -0.49957 + 3 3S 0.00000 0.00000 -1.62330 + 4 4PX 0.13123 0.00000 0.00000 + 5 4PY 0.00000 0.12541 0.00000 + 6 4PZ 0.00000 0.00000 -0.80229 + 7 5PX 0.28630 0.00000 0.00000 + 8 5PY 0.00000 0.28809 0.00000 + 9 5PZ 0.00000 0.00000 -0.93072 + 10 6D 0 0.00000 0.00000 -0.64056 + 11 6D+1 0.73021 0.00000 0.00000 + 12 6D-1 0.00000 0.73077 0.00000 + 13 6D+2 0.00000 0.00000 -0.00091 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.06132 + 16 2S 0.00000 0.00000 -0.50471 + 17 3S 0.00000 0.00000 2.39764 + 18 4PX -0.01975 0.00000 0.00000 + 19 4PY 0.00000 -0.01914 0.00000 + 20 4PZ 0.00000 0.00000 -0.30059 + 21 5PX -0.36809 0.00000 0.00000 + 22 5PY 0.00000 -0.36895 0.00000 + 23 5PZ 0.00000 0.00000 -1.28438 + 24 6D 0 0.00000 0.00000 1.25125 + 25 6D+1 1.06423 0.00000 0.00000 + 26 6D-1 0.00000 1.06421 0.00000 + 27 6D+2 0.00000 0.00000 0.00044 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04170 + 2 2S -0.09257 0.24606 + 3 3S -0.11479 0.25048 0.36397 + 4 4PX 0.00000 0.00000 0.00000 0.11643 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.49187 + 6 4PZ 0.02745 -0.04374 -0.21069 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07208 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.35500 + 9 5PZ 0.02137 -0.04441 -0.09728 0.00000 0.00000 + 10 6D 0 0.00022 0.00255 -0.01265 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01853 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00899 + 13 6D+2 -0.00017 -0.00016 -0.00062 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00353 -0.00286 0.01584 0.00000 0.00000 + 16 2S -0.00527 -0.00022 -0.03687 0.00000 0.00000 + 17 3S 0.01246 -0.04897 -0.05303 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17170 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08007 + 20 4PZ 0.03219 -0.09275 0.05992 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11515 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.12956 + 23 5PZ 0.00918 -0.03008 0.05576 0.00000 0.00000 + 24 6D 0 -0.00443 0.00957 -0.00017 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01234 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01586 + 27 6D+2 -0.00023 0.00065 0.00045 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26202 + 7 5PX 0.00000 0.04463 + 8 5PY 0.00000 0.00000 0.26191 + 9 5PZ 0.08727 0.00000 0.00000 0.03297 + 10 6D 0 0.02317 0.00000 0.00000 0.00674 0.00240 + 11 6D+1 0.00000 0.01147 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00320 0.00000 0.00000 + 13 6D+2 0.00076 0.00000 0.00000 0.00024 0.00008 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02894 0.00000 0.00000 -0.00435 -0.00613 + 16 2S 0.06684 0.00000 0.00000 0.01467 0.01245 + 17 3S 0.02591 0.00000 0.00000 0.00694 0.00836 + 18 4PX 0.00000 0.10631 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.10888 0.00000 0.00000 + 20 4PZ -0.21476 0.00000 0.00000 -0.05845 -0.01944 + 21 5PX 0.00000 0.07129 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.13024 0.00000 0.00000 + 23 5PZ -0.12351 0.00000 0.00000 -0.03679 -0.01028 + 24 6D 0 0.01336 0.00000 0.00000 0.00305 0.00142 + 25 6D+1 0.00000 -0.00764 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00981 0.00000 0.00000 + 27 6D+2 0.00021 0.00000 0.00000 -0.00001 0.00003 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00295 + 12 6D-1 0.00000 0.00206 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502 + 16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481 + 17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609 + 18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02804 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372 + 21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01885 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583 + 24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031 + 25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00124 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.24040 + 17 3S 0.26336 0.31201 + 18 4PX 0.00000 0.00000 0.25322 + 19 4PY 0.00000 0.00000 0.00000 0.47190 + 20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693 + 21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.35101 0.00000 + 23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296 + 24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863 + 25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01213 0.00000 + 27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.11388 + 22 5PY 0.00000 0.27133 + 23 5PZ 0.00000 0.00000 0.09194 + 24 6D 0 0.00000 0.00000 -0.00968 0.00130 + 25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131 + 26 6D-1 0.00000 -0.00640 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00098 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04170 + 2 2S -0.09257 0.24606 + 3 3S -0.11479 0.25048 0.36397 + 4 4PX 0.00000 0.00000 0.00000 0.11643 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.09715 + 6 4PZ 0.02745 -0.04374 -0.21069 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07208 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04906 + 9 5PZ 0.02137 -0.04441 -0.09728 0.00000 0.00000 + 10 6D 0 0.00022 0.00255 -0.01265 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01853 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01394 + 13 6D+2 -0.00017 -0.00016 -0.00062 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00353 -0.00286 0.01584 0.00000 0.00000 + 16 2S -0.00527 -0.00022 -0.03687 0.00000 0.00000 + 17 3S 0.01246 -0.04897 -0.05303 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.17170 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.17333 + 20 4PZ 0.03219 -0.09275 0.05992 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.11515 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11040 + 23 5PZ 0.00918 -0.03008 0.05576 0.00000 0.00000 + 24 6D 0 -0.00443 0.00957 -0.00017 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.01234 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00919 + 27 6D+2 -0.00023 0.00065 0.00045 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26202 + 7 5PX 0.00000 0.04463 + 8 5PY 0.00000 0.00000 0.02478 + 9 5PZ 0.08727 0.00000 0.00000 0.03297 + 10 6D 0 0.02317 0.00000 0.00000 0.00674 0.00240 + 11 6D+1 0.00000 0.01147 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00704 0.00000 0.00000 + 13 6D+2 0.00076 0.00000 0.00000 0.00024 0.00008 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02894 0.00000 0.00000 -0.00435 -0.00613 + 16 2S 0.06684 0.00000 0.00000 0.01467 0.01245 + 17 3S 0.02591 0.00000 0.00000 0.00694 0.00836 + 18 4PX 0.00000 0.10631 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.08753 0.00000 0.00000 + 20 4PZ -0.21476 0.00000 0.00000 -0.05845 -0.01944 + 21 5PX 0.00000 0.07129 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.05575 0.00000 0.00000 + 23 5PZ -0.12351 0.00000 0.00000 -0.03679 -0.01028 + 24 6D 0 0.01336 0.00000 0.00000 0.00305 0.00142 + 25 6D+1 0.00000 -0.00764 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 -0.00464 0.00000 0.00000 + 27 6D+2 0.00021 0.00000 0.00000 -0.00001 0.00003 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00295 + 12 6D-1 0.00000 0.00200 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502 + 16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481 + 17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609 + 18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.02486 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372 + 21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.01584 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583 + 24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031 + 25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00132 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.24040 + 17 3S 0.26336 0.31201 + 18 4PX 0.00000 0.00000 0.25322 + 19 4PY 0.00000 0.00000 0.00000 0.30923 + 20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693 + 21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.19696 0.00000 + 23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296 + 24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863 + 25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.01640 0.00000 + 27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.11388 + 22 5PY 0.00000 0.12545 + 23 5PZ 0.00000 0.00000 0.09194 + 24 6D 0 0.00000 0.00000 -0.00968 0.00130 + 25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131 + 26 6D-1 0.00000 -0.01045 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00087 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08340 + 2 2S -0.04007 0.49211 + 3 3S -0.04172 0.39837 0.72795 + 4 4PX 0.00000 0.00000 0.00000 0.23286 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.58902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.07528 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.21099 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.00008 0.00168 0.00000 0.00000 + 16 2S -0.00009 -0.00007 -0.02175 0.00000 0.00000 + 17 3S 0.00142 -0.03177 -0.05668 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.02552 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00693 + 20 4PZ -0.00127 0.03682 -0.02161 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.05242 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00436 + 23 5PZ -0.00241 0.03314 -0.06322 0.00000 0.00000 + 24 6D 0 -0.00037 0.00421 -0.00003 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00393 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00399 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.52404 + 7 5PX 0.00000 0.08926 + 8 5PY 0.00000 0.00000 0.28669 + 9 5PZ 0.09113 0.00000 0.00000 0.06594 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00480 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.00174 0.00000 0.00000 -0.00092 -0.00095 + 16 2S 0.02965 0.00000 0.00000 0.01444 0.00813 + 17 3S 0.01392 0.00000 0.00000 0.00881 0.00321 + 18 4PX 0.00000 0.03705 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.00372 0.00000 0.00000 + 20 4PZ 0.11579 0.00000 0.00000 0.01499 0.01191 + 21 5PX 0.00000 0.07879 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.04116 0.00000 0.00000 + 23 5PZ 0.05531 0.00000 0.00000 0.00622 -0.00016 + 24 6D 0 0.00703 0.00000 0.00000 -0.00012 0.00051 + 25 6D+1 0.00000 0.00211 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00199 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00590 + 12 6D-1 0.00000 0.00406 + 13 6D+2 0.00000 0.00000 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09004 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04270 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04635 + 18 4PX 0.01127 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.01091 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00963 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00912 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00134 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00087 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.48079 + 17 3S 0.41727 0.62402 + 18 4PX 0.00000 0.00000 0.50643 + 19 4PY 0.00000 0.00000 0.00000 0.78113 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.59386 + 21 5PX 0.00000 0.00000 0.17025 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.27468 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.16338 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.22777 + 22 5PY 0.00000 0.39678 + 23 5PZ 0.00000 0.00000 0.18389 + 24 6D 0 0.00000 0.00000 0.00000 0.00260 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00262 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00185 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99889 0.99945 0.99945 0.00000 + 2 2S 0.89268 0.44634 0.44634 0.00000 + 3 3S 0.92299 0.46149 0.46149 0.00000 + 4 4PX 0.39001 0.19500 0.19500 0.00000 + 5 4PY 0.80656 0.64432 0.16224 0.48208 + 6 4PZ 0.83514 0.41757 0.41757 0.00000 + 7 5PX 0.28248 0.14124 0.14124 0.00000 + 8 5PY 0.45478 0.35769 0.09709 0.26060 + 9 5PZ 0.20050 0.10025 0.10025 0.00000 + 10 6D 0 0.02745 0.01372 0.01372 0.00000 + 11 6D+1 0.02814 0.01407 0.01407 0.00000 + 12 6D-1 0.02496 0.01322 0.01174 0.00148 + 13 6D+2 0.00001 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 1.99898 0.99949 0.99949 0.00000 + 16 2S 0.88568 0.44284 0.44284 0.00000 + 17 3S 0.93385 0.46693 0.46693 0.00000 + 18 4PX 0.75052 0.37526 0.37526 0.00000 + 19 4PY 1.06993 0.62871 0.44122 0.18749 + 20 4PZ 0.91387 0.45693 0.45693 0.00000 + 21 5PX 0.53885 0.26943 0.26943 0.00000 + 22 5PY 0.63506 0.35078 0.28428 0.06650 + 23 5PZ 0.37615 0.18807 0.18807 0.00000 + 24 6D 0 0.01383 0.00692 0.00692 0.00000 + 25 6D+1 0.00999 0.00500 0.00500 0.00000 + 26 6D-1 0.00870 0.00528 0.00342 0.00186 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.494001 0.370580 + 2 O 0.370580 7.764840 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.951416 -0.207259 + 2 O -0.207259 0.463102 + Mulliken charges and spin densities: + 1 2 + 1 N 0.135419 0.744157 + 2 O -0.135419 0.255843 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.135419 0.744157 + 2 O -0.135419 0.255843 + Electronic spatial extent (au): = 40.8796 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.3516 Tot= 0.3516 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.4924 YY= -10.4884 ZZ= -11.2380 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9138 YY= -0.0821 ZZ= -0.8317 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0959 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.2969 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.6278 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.7105 YYYY= -7.7613 ZZZZ= -29.4713 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4120 XXZZ= -5.6317 YYZZ= -6.4559 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.574115810010D+01 E-N=-3.567790575994D+02 KE= 1.290827727110D+02 + Symmetry A1 KE= 1.184458362706D+02 + Symmetry A2 KE= 1.221529105498D-36 + Symmetry B1 KE= 3.932059455610D+00 + Symmetry B2 KE= 6.704876984746D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.698916 29.205130 + 2 O -15.734631 22.139835 + 3 O -1.614606 2.817170 + 4 O -0.960183 2.794853 + 5 O -0.772249 2.265929 + 6 O -0.694959 2.129779 + 7 O -0.652034 1.966030 + 8 O -0.406444 2.445320 + 9 V 0.098118 2.065146 + 10 V 0.509538 1.843038 + 11 V 0.868575 2.577819 + 12 V 0.924862 2.849835 + 13 V 0.957460 3.313031 + 14 V 1.002216 2.945759 + 15 V 1.117608 3.539503 + 16 V 1.173710 3.373382 + 17 V 1.212216 3.617823 + 18 V 1.906567 2.849989 + 19 V 1.906576 2.846544 + 20 V 1.940196 3.158756 + 21 V 1.971429 3.183309 + 22 V 1.985255 4.006213 + 23 V 2.823568 4.875284 + 24 V 2.906692 4.203362 + 25 V 2.906794 4.203407 + 26 V 3.493803 4.832260 + 27 V 3.502907 4.829348 + 28 V 3.877861 6.130495 + Total kinetic energy from orbitals= 1.315280926237D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.981762 1.937119 -0.955358 + 2 Atom -0.663605 1.228628 -0.565023 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.9818 -37.864 -13.511 -12.630 1.0000 0.0000 0.0000 + 1 N(14) Bbb -0.9554 -36.846 -13.148 -12.291 0.0000 0.0000 1.0000 + Bcc 1.9371 74.710 26.659 24.921 0.0000 1.0000 0.0000 + + Baa -0.6636 48.018 17.134 16.017 1.0000 0.0000 0.0000 + 2 O(17) Bbb -0.5650 40.885 14.589 13.638 0.0000 0.0000 1.0000 + Bcc 1.2286 -88.903 -31.723 -29.655 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N1O1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.15122729\\V + ersion=ES64L-G09RevD.01\HF=-129.2535768\MP2=-129.5831782\MP3=-129.5770 + 161\PUHF=-129.2535768\PMP2-0=-129.5831782\MP4SDQ=-129.5888102\CCSD=-12 + 9.5864794\CCSD(T)=-129.5980423\RMSD=3.404e-09\PG=C*V [C*(N1O1)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:00 2019. diff --git a/Ref/Molecules/g09/VDZ/NO.xyz b/Ref/Molecules/g09/VDZ/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/Ref/Molecules/g09/VDZ/Na2.inp b/Ref/Molecules/g09/VDZ/Na2.inp new file mode 100644 index 0000000..d64771f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Na2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/Ref/Molecules/g09/VDZ/Na2.out b/Ref/Molecules/g09/VDZ/Na2.out new file mode 100644 index 0000000..8fecb6f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Na2.out @@ -0,0 +1,1615 @@ + Entering Gaussian System, Link 0=g09 + Input=Na2.inp + Output=Na2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39998.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39999. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Na 1 R + Variables: + R 3.01496 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 23 + AtmWgt= 22.9897697 22.9897697 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 10.4000000 + NMagM= 2.2175200 2.2175200 + AtZNuc= 11.0000000 11.0000000 + Leave Link 101 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 11 0 0.000000 0.000000 3.014958 + --------------------------------------------------------------------- + Stoichiometry Na2 + Framework group D*H[C*(Na.Na)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 1.507479 + 2 11 0 0.000000 0.000000 -1.507479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 + Leave Link 202 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + Atom Na2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 21.2375873045 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -323.299127004220 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1113321. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -323.693296891994 + DIIS: error= 1.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.693296891994 IErMin= 1 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-03 BMatP= 7.85D-03 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.183 Goal= None Shift= 0.000 + GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.77D-03 MaxDP=4.83D-02 OVMax= 4.02D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -323.698096574920 Delta-E= -0.004799682926 Rises=F Damp=T + DIIS: error= 7.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.698096574920 IErMin= 2 ErrMin= 7.60D-03 + ErrMax= 7.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 7.85D-03 + IDIUse=3 WtCom= 9.24D-01 WtEn= 7.60D-02 + Coeff-Com: -0.116D+01 0.216D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+01 0.207D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=3.96D-03 MaxDP=4.24D-02 DE=-4.80D-03 OVMax= 1.09D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -323.704013802846 Delta-E= -0.005917227926 Rises=F Damp=F + DIIS: error= 6.89D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.704013802846 IErMin= 3 ErrMin= 6.89D-04 + ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 2.30D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 + Coeff-Com: 0.396D+00-0.761D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.394D+00-0.755D+00 0.136D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=5.80D-04 MaxDP=7.79D-03 DE=-5.92D-03 OVMax= 3.92D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -323.704055764505 Delta-E= -0.000041961659 Rises=F Damp=F + DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.704055764505 IErMin= 4 ErrMin= 1.02D-04 + ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 4.92D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 + Coeff-Com: -0.408D-01 0.799D-01-0.239D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.408D-01 0.798D-01-0.238D+00 0.120D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=7.95D-05 MaxDP=1.09D-03 DE=-4.20D-05 OVMax= 2.08D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -323.704056363087 Delta-E= -0.000000598582 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.704056363087 IErMin= 5 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 6.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 + Coeff: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=8.51D-06 MaxDP=1.14D-04 DE=-5.99D-07 OVMax= 1.03D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -323.704056378984 Delta-E= -0.000000015897 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.704056378984 IErMin= 6 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 + Coeff: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.60D-05 DE=-1.59D-08 OVMax= 2.64D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -323.704056379451 Delta-E= -0.000000000467 Rises=F Damp=F + DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.704056379451 IErMin= 7 ErrMin= 3.54D-07 + ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 + Coeff-Com: 0.148D+01 + Coeff: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 + Coeff: 0.148D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=2.86D-07 MaxDP=2.38D-06 DE=-4.67D-10 OVMax= 7.35D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -323.704056379470 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 4.05D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.704056379470 IErMin= 8 ErrMin= 4.05D-08 + ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 + Coeff-Com: -0.280D+00 0.121D+01 + Coeff: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 + Coeff: -0.280D+00 0.121D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=2.77D-07 DE=-1.90D-11 OVMax= 7.90D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -323.704056379470 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.60D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -323.704056379470 IErMin= 9 ErrMin= 6.60D-09 + ErrMax= 6.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-16 BMatP= 1.30D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 + Coeff-Com: 0.739D-01-0.400D+00 0.134D+01 + Coeff: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 + Coeff: 0.739D-01-0.400D+00 0.134D+01 + Gap= 0.171 Goal= None Shift= 0.000 + RMSDP=4.30D-09 MaxDP=3.48D-08 DE= 3.98D-13 OVMax= 5.99D-08 + + SCF Done: E(ROHF) = -323.704056379 A.U. after 9 cycles + NFock= 9 Conv=0.43D-08 -V/T= 1.9998 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 7.62D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 7.62D-05 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 11 NBE= 11 NFC= 10 NFV= 0 + NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25 + Singles contribution to E2= -0.4756456404D-17 + Leave Link 801 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33340300 + LASXX= 1104 LTotXX= 1104 LenRXX= 2406 + LTotAB= 1302 MaxLAS= 11128 LenRXY= 0 + NonZer= 3510 LenScr= 720896 LnRSAI= 11128 + LnScr1= 720896 LExtra= 0 Total= 1455326 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 33340300 + LASXX= 1104 LTotXX= 1104 LenRXX= 2296 + LTotAB= 1192 MaxLAS= 11128 LenRXY= 0 + NonZer= 3400 LenScr= 720896 LnRSAI= 11128 + LnScr1= 720896 LExtra= 0 Total= 1455216 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3228379599D-01 E2= -0.1726009130D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016013679D+01 + E2 = -0.1726009130D-01 EUMP2 = -0.32372131647077D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372131647D+03 + Leave Link 804 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.59089194D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.5605426D-03 conv= 1.00D-05. + RLE energy= -0.0167202967 + E3= -0.53516981D-02 EROMP3= -0.32372666817D+03 + E4(SDQ)= -0.21392798D-02 ROMP4(SDQ)= -0.32372880745D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16702870E-01 E(Corr)= -323.72075925 + NORM(A)= 0.10149488D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3001532D-02 conv= 1.00D-05. + RLE energy= -0.0171260160 + DE(Corr)= -0.21903125E-01 E(CORR)= -323.72595950 Delta=-5.20D-03 + NORM(A)= 0.10157645D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0179781D-02 conv= 1.00D-05. + RLE energy= -0.0182271049 + DE(Corr)= -0.22081815E-01 E(CORR)= -323.72613819 Delta=-1.79D-04 + NORM(A)= 0.10182643D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.2150541D-02 conv= 1.00D-05. + RLE energy= -0.0279255846 + DE(Corr)= -0.22606855E-01 E(CORR)= -323.72666323 Delta=-5.25D-04 + NORM(A)= 0.10521928D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2605737D-02 conv= 1.00D-05. + RLE energy= -0.0267547366 + DE(Corr)= -0.27052698E-01 E(CORR)= -323.73110908 Delta=-4.45D-03 + NORM(A)= 0.10470664D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9654080D-03 conv= 1.00D-05. + RLE energy= -0.0263719422 + DE(Corr)= -0.26538911E-01 E(CORR)= -323.73059529 Delta= 5.14D-04 + NORM(A)= 0.10455260D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1806354D-04 conv= 1.00D-05. + RLE energy= -0.0263808404 + DE(Corr)= -0.26374103E-01 E(CORR)= -323.73043048 Delta= 1.65D-04 + NORM(A)= 0.10455848D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.7361230D-05 conv= 1.00D-05. + RLE energy= -0.0263744695 + DE(Corr)= -0.26378912E-01 E(CORR)= -323.73043529 Delta=-4.81D-06 + NORM(A)= 0.10455560D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7410347D-05 conv= 1.00D-05. + RLE energy= -0.0263761911 + DE(Corr)= -0.26375402E-01 E(CORR)= -323.73043178 Delta= 3.51D-06 + NORM(A)= 0.10455643D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0358328D-05 conv= 1.00D-05. + RLE energy= -0.0263763942 + DE(Corr)= -0.26376230E-01 E(CORR)= -323.73043261 Delta=-8.28D-07 + NORM(A)= 0.10455658D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4227166D-06 conv= 1.00D-05. + RLE energy= -0.0263763474 + DE(Corr)= -0.26376374E-01 E(CORR)= -323.73043275 Delta=-1.44D-07 + NORM(A)= 0.10455656D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1155135D-06 conv= 1.00D-05. + RLE energy= -0.0263763401 + DE(Corr)= -0.26376347E-01 E(CORR)= -323.73043273 Delta= 2.69D-08 + NORM(A)= 0.10455656D+01 + CI/CC converged in 12 iterations to DelEn= 2.69D-08 Conv= 1.00D-07 ErrA1= 1.12D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 11 11 12 12 -0.113569D+00 + Largest amplitude= 1.14D-01 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.32373043273D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 + Alpha occ. eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 + Alpha occ. eigenvalues -- -0.16648 + Alpha virt. eigenvalues -- 0.00477 0.02866 0.02866 0.04109 0.05630 + Alpha virt. eigenvalues -- 0.05630 0.07045 0.11652 0.14906 0.14906 + Alpha virt. eigenvalues -- 0.16076 0.17454 0.19438 0.19438 0.26036 + Alpha virt. eigenvalues -- 0.26036 0.26483 0.28154 0.28154 0.32304 + Alpha virt. eigenvalues -- 0.32304 0.36917 0.42382 0.42382 0.77352 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 + 1 1 Na 1S 0.70893 0.70893 -0.17338 -0.17336 0.00087 + 2 2S -0.00761 -0.00752 0.72876 0.73001 -0.00334 + 3 3S -0.00133 -0.00027 0.00803 0.01916 0.00135 + 4 4S 0.00072 0.00014 -0.00343 -0.01780 -0.00132 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00002 0.00002 0.00429 0.00425 0.70527 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00094 -0.00001 0.00025 -0.00784 0.00720 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00027 -0.00001 0.00008 0.00558 -0.00231 + 14 8D 0 -0.00038 -0.00001 0.00054 0.00291 -0.00039 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S -0.70893 0.70893 -0.17338 0.17336 0.00087 + 20 2S 0.00761 -0.00752 0.72876 -0.73001 -0.00334 + 21 3S 0.00133 -0.00027 0.00803 -0.01916 0.00135 + 22 4S -0.00072 0.00014 -0.00343 0.01780 -0.00132 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00002 -0.00002 -0.00429 0.00425 -0.70527 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00094 0.00001 -0.00025 -0.00784 -0.00720 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00027 0.00001 -0.00008 0.00558 0.00231 + 32 8D 0 0.00038 -0.00001 0.00054 -0.00291 -0.00039 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00128 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00477 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.01070 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00085 + 5 5PX 0.00000 0.70604 0.00000 0.70634 0.00000 + 6 5PY 0.70604 0.00000 0.70634 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 + 8 6PX 0.00000 0.00626 0.00000 0.00606 0.00000 + 9 6PY 0.00626 0.00000 0.00606 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 + 11 7PX 0.00000 -0.00137 0.00000 -0.00244 0.00000 + 12 7PY -0.00137 0.00000 -0.00244 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00411 + 15 8D+1 0.00000 0.00017 0.00000 0.00080 0.00000 + 16 8D-1 0.00017 0.00000 0.00080 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00128 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00477 + 21 3S 0.00000 0.00000 0.00000 0.00000 -0.01070 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00085 + 23 5PX 0.00000 0.70604 0.00000 -0.70634 0.00000 + 24 5PY 0.70604 0.00000 -0.70634 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 + 26 6PX 0.00000 0.00626 0.00000 -0.00606 0.00000 + 27 6PY 0.00626 0.00000 -0.00606 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 + 29 7PX 0.00000 -0.00137 0.00000 0.00244 0.00000 + 30 7PY -0.00137 0.00000 0.00244 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00411 + 33 8D+1 0.00000 -0.00017 0.00000 0.00080 0.00000 + 34 8D-1 -0.00017 0.00000 0.00080 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--V (PIU)--V (PIU)--V (SGG)--V + Eigenvalues -- -0.16648 0.00477 0.02866 0.02866 0.04109 + 1 1 Na 1S 0.02743 0.01520 0.00000 0.00000 -0.00554 + 2 2S -0.15831 -0.08444 0.00000 0.00000 0.01771 + 3 3S 0.32181 0.21023 0.00000 0.00000 -0.18535 + 4 4S 0.24602 -0.64561 0.00000 0.00000 0.57381 + 5 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000 + 6 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000 + 7 5PZ 0.03510 -0.03276 0.00000 0.00000 -0.04397 + 8 6PX 0.00000 0.00000 0.00000 0.03491 0.00000 + 9 6PY 0.00000 0.00000 0.03491 0.00000 0.00000 + 10 6PZ -0.06310 0.04629 0.00000 0.00000 -0.00397 + 11 7PX 0.00000 0.00000 0.00000 0.51811 0.00000 + 12 7PY 0.00000 0.00000 0.51811 0.00000 0.00000 + 13 7PZ -0.01593 0.82240 0.00000 0.00000 0.90353 + 14 8D 0 0.01084 0.00238 0.00000 0.00000 -0.00787 + 15 8D+1 0.00000 0.00000 0.00000 -0.00143 0.00000 + 16 8D-1 0.00000 0.00000 -0.00143 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.02743 -0.01520 0.00000 0.00000 -0.00554 + 20 2S -0.15831 0.08444 0.00000 0.00000 0.01771 + 21 3S 0.32181 -0.21023 0.00000 0.00000 -0.18535 + 22 4S 0.24602 0.64561 0.00000 0.00000 0.57381 + 23 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000 + 24 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000 + 25 5PZ -0.03510 -0.03276 0.00000 0.00000 0.04397 + 26 6PX 0.00000 0.00000 0.00000 0.03491 0.00000 + 27 6PY 0.00000 0.00000 0.03491 0.00000 0.00000 + 28 6PZ 0.06310 0.04629 0.00000 0.00000 0.00397 + 29 7PX 0.00000 0.00000 0.00000 0.51811 0.00000 + 30 7PY 0.00000 0.00000 0.51811 0.00000 0.00000 + 31 7PZ 0.01593 0.82240 0.00000 0.00000 -0.90353 + 32 8D 0 0.01084 -0.00238 0.00000 0.00000 -0.00787 + 33 8D+1 0.00000 0.00000 0.00000 0.00143 0.00000 + 34 8D-1 0.00000 0.00000 0.00143 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.05630 0.05630 0.07045 0.11652 0.14906 + 1 1 Na 1S 0.00000 0.00000 0.01714 0.02138 0.00000 + 2 2S 0.00000 0.00000 -0.14020 0.01210 0.00000 + 3 3S 0.00000 0.00000 -0.06300 1.30411 0.00000 + 4 4S 0.00000 0.00000 6.12093 -1.01992 0.00000 + 5 5PX -0.02210 0.00000 0.00000 0.00000 -0.12174 + 6 5PY 0.00000 -0.02210 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.02707 0.03280 0.00000 + 8 6PX -0.07495 0.00000 0.00000 0.00000 0.86838 + 9 6PY 0.00000 -0.07495 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.00411 -0.17443 0.00000 + 11 7PX 1.38837 0.00000 0.00000 0.00000 -0.56386 + 12 7PY 0.00000 1.38837 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -2.95557 0.61651 0.00000 + 14 8D 0 0.00000 0.00000 0.08186 -0.01482 0.00000 + 15 8D+1 0.01372 0.00000 0.00000 0.00000 -0.01578 + 16 8D-1 0.00000 0.01372 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 -0.01714 0.02138 0.00000 + 20 2S 0.00000 0.00000 0.14020 0.01210 0.00000 + 21 3S 0.00000 0.00000 0.06300 1.30411 0.00000 + 22 4S 0.00000 0.00000 -6.12093 -1.01992 0.00000 + 23 5PX 0.02210 0.00000 0.00000 0.00000 -0.12174 + 24 5PY 0.00000 0.02210 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.02707 -0.03280 0.00000 + 26 6PX 0.07495 0.00000 0.00000 0.00000 0.86838 + 27 6PY 0.00000 0.07495 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.00411 0.17443 0.00000 + 29 7PX -1.38837 0.00000 0.00000 0.00000 -0.56386 + 30 7PY 0.00000 -1.38837 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -2.95557 -0.61651 0.00000 + 32 8D 0 0.00000 0.00000 -0.08186 -0.01482 0.00000 + 33 8D+1 0.01372 0.00000 0.00000 0.00000 0.01578 + 34 8D-1 0.00000 0.01372 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.14906 0.16076 0.17454 0.19438 0.19438 + 1 1 Na 1S 0.00000 0.00818 -0.01602 0.00000 0.00000 + 2 2S 0.00000 0.00406 -0.00373 0.00000 0.00000 + 3 3S 0.00000 0.50337 -0.89692 0.00000 0.00000 + 4 4S 0.00000 -0.49590 7.66839 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.12641 0.00000 + 6 5PY -0.12174 0.00000 0.00000 0.00000 -0.12641 + 7 5PZ 0.00000 -0.13477 0.07150 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.03814 0.00000 + 9 6PY 0.86838 0.00000 0.00000 0.00000 1.03814 + 10 6PZ 0.00000 0.84079 -1.63117 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.99256 0.00000 + 12 7PY -0.56386 0.00000 0.00000 0.00000 -0.99256 + 13 7PZ 0.00000 -0.73102 -2.33930 0.00000 0.00000 + 14 8D 0 0.00000 0.11649 0.33764 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.15665 0.00000 + 16 8D-1 -0.01578 0.00000 0.00000 0.00000 0.15665 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00818 0.01602 0.00000 0.00000 + 20 2S 0.00000 0.00406 0.00373 0.00000 0.00000 + 21 3S 0.00000 0.50337 0.89692 0.00000 0.00000 + 22 4S 0.00000 -0.49590 -7.66839 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.12641 0.00000 + 24 5PY -0.12174 0.00000 0.00000 0.00000 0.12641 + 25 5PZ 0.00000 0.13477 0.07150 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 -1.03814 0.00000 + 27 6PY 0.86838 0.00000 0.00000 0.00000 -1.03814 + 28 6PZ 0.00000 -0.84079 -1.63117 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.99256 0.00000 + 30 7PY -0.56386 0.00000 0.00000 0.00000 0.99256 + 31 7PZ 0.00000 0.73102 -2.33930 0.00000 0.00000 + 32 8D 0 0.00000 0.11649 -0.33764 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.15665 0.00000 + 34 8D-1 0.01578 0.00000 0.00000 0.00000 0.15665 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.26036 0.26036 0.26483 0.28154 0.28154 + 1 1 Na 1S 0.00000 0.00000 -0.01842 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.01839 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.90980 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.49113 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.01265 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.01265 + 7 5PZ 0.00000 0.00000 -0.07461 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.27202 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.27202 + 10 6PZ 0.00000 0.00000 0.16891 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.10530 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.10530 + 13 7PZ 0.00000 0.00000 -1.76889 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.66527 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.61580 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.61580 + 17 8D+2 0.00000 0.64385 0.00000 0.00000 0.00000 + 18 8D-2 0.64385 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.01842 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.01839 0.00000 0.00000 + 21 3S 0.00000 0.00000 0.90980 0.00000 0.00000 + 22 4S 0.00000 0.00000 -4.49113 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 -0.01265 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.01265 + 25 5PZ 0.00000 0.00000 -0.07461 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.27202 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.27202 + 28 6PZ 0.00000 0.00000 0.16891 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 -0.10530 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 -0.10530 + 31 7PZ 0.00000 0.00000 -1.76889 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 -0.66527 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 -0.61580 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.61580 + 35 8D+2 0.00000 0.64385 0.00000 0.00000 0.00000 + 36 8D-2 0.64385 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.32304 0.32304 0.36917 0.42382 0.42382 + 1 1 Na 1S 0.00000 0.00000 0.00204 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.11274 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.73621 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.43613 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.04849 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.04849 + 7 5PZ 0.00000 0.00000 0.07235 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.80106 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.80106 + 10 6PZ 0.00000 0.00000 0.03097 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.04597 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.04597 + 13 7PZ 0.00000 0.00000 -0.38620 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.81306 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 1.22405 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 1.22405 + 17 8D+2 0.00000 0.79362 0.00000 0.00000 0.00000 + 18 8D-2 0.79362 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00204 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.11274 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.73621 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.43613 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 -0.04849 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.04849 + 25 5PZ 0.00000 0.00000 -0.07235 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.80106 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.80106 + 28 6PZ 0.00000 0.00000 -0.03097 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.04597 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.04597 + 31 7PZ 0.00000 0.00000 0.38620 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.81306 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 1.22405 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 1.22405 + 35 8D+2 0.00000 -0.79362 0.00000 0.00000 0.00000 + 36 8D-2 -0.79362 0.00000 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 0.77352 + 1 1 Na 1S 0.03605 + 2 2S 0.43097 + 3 3S 5.55578 + 4 4S 0.25045 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.04209 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -5.53131 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ 0.20666 + 14 8D 0 2.40588 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 Na 1S -0.03605 + 20 2S -0.43097 + 21 3S -5.55578 + 22 4S -0.25045 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.04209 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ -5.53131 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ 0.20666 + 32 8D 0 -2.40588 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06603 + 2 2S -0.26799 1.08921 + 3 3S 0.00300 -0.03115 0.10411 + 4 4S 0.01103 -0.05444 0.07879 0.06086 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99741 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00103 -0.00505 0.01992 0.00701 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00870 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00025 0.00442 -0.02047 -0.01539 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00269 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00162 0.00667 -0.00503 -0.00401 0.00000 + 14 8D 0 -0.00057 0.00078 0.00359 0.00261 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00068 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00077 -0.00407 0.01150 0.00385 0.00000 + 20 2S -0.00407 0.02321 -0.05904 -0.02845 0.00000 + 21 3S 0.01150 -0.05904 0.10315 0.07949 0.00000 + 22 4S 0.00385 -0.02845 0.07949 0.06022 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00066 0.00452 -0.00464 -0.00837 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00380 -0.01587 0.02012 0.01568 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00076 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00070 0.00149 0.00523 0.00382 0.00000 + 32 8D 0 0.00096 -0.00343 0.00339 0.00272 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00045 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99741 + 7 5PZ 0.00000 0.99829 + 8 6PX 0.00000 0.00000 0.00008 + 9 6PY 0.00870 0.00000 0.00000 0.00008 + 10 6PZ 0.00000 0.00129 0.00000 0.00000 0.00410 + 11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 12 7PY -0.00269 0.00000 0.00000 -0.00002 0.00000 + 13 7PZ 0.00000 -0.00269 0.00000 0.00000 0.00095 + 14 8D 0 0.00000 0.00303 0.00000 0.00000 -0.00072 + 15 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 16 8D-1 0.00068 0.00000 0.00000 0.00001 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00066 0.00000 0.00000 -0.00380 + 20 2S 0.00000 -0.00452 0.00000 0.00000 0.01587 + 21 3S 0.00000 0.00464 0.00000 0.00000 -0.02012 + 22 4S 0.00000 0.00837 0.00000 0.00000 -0.01568 + 23 5PX 0.00000 0.00000 0.00014 0.00000 0.00000 + 24 5PY -0.00041 0.00000 0.00000 0.00014 0.00000 + 25 5PZ 0.00000 0.00098 0.00000 0.00000 -0.00445 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00014 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00445 0.00000 0.00000 -0.00397 + 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 7PY 0.00076 0.00000 0.00000 0.00001 0.00000 + 31 7PZ 0.00000 0.00169 0.00000 0.00000 -0.00103 + 32 8D 0 0.00000 -0.00281 0.00000 0.00000 -0.00065 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00045 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00029 + 14 8D 0 0.00000 0.00000 -0.00016 0.00014 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00070 0.00096 0.00000 + 20 2S 0.00000 0.00000 -0.00149 -0.00343 0.00000 + 21 3S 0.00000 0.00000 -0.00523 0.00339 0.00000 + 22 4S 0.00000 0.00000 -0.00382 0.00272 0.00000 + 23 5PX 0.00076 0.00000 0.00000 0.00000 -0.00045 + 24 5PY 0.00000 0.00076 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00169 0.00281 0.00000 + 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.00103 0.00065 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.00023 0.00019 0.00000 + 32 8D 0 0.00000 0.00000 -0.00019 0.00009 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 1.06603 + 20 2S 0.00000 0.00000 0.00000 -0.26799 1.08921 + 21 3S 0.00000 0.00000 0.00000 0.00300 -0.03115 + 22 4S 0.00000 0.00000 0.00000 0.01103 -0.05444 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00505 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00025 -0.00442 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00162 -0.00667 + 32 8D 0 0.00000 0.00000 0.00000 -0.00057 0.00078 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.10411 + 22 4S 0.07879 0.06086 + 23 5PX 0.00000 0.00000 0.99741 + 24 5PY 0.00000 0.00000 0.00000 0.99741 + 25 5PZ -0.01992 -0.00701 0.00000 0.00000 0.99829 + 26 6PX 0.00000 0.00000 0.00870 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00870 0.00000 + 28 6PZ 0.02047 0.01539 0.00000 0.00000 0.00129 + 29 7PX 0.00000 0.00000 -0.00269 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000 + 31 7PZ 0.00503 0.00401 0.00000 0.00000 -0.00269 + 32 8D 0 0.00359 0.00261 0.00000 0.00000 -0.00303 + 33 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00068 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.00008 + 27 6PY 0.00000 0.00008 + 28 6PZ 0.00000 0.00000 0.00410 + 29 7PX -0.00002 0.00000 0.00000 0.00001 + 30 7PY 0.00000 -0.00002 0.00000 0.00000 0.00001 + 31 7PZ 0.00000 0.00000 0.00095 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00072 0.00000 0.00000 + 33 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.00029 + 32 8D 0 0.00016 0.00014 + 33 8D+1 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06603 + 2 2S -0.26799 1.08921 + 3 3S 0.00300 -0.03115 0.10411 + 4 4S 0.01103 -0.05444 0.07879 0.06086 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99741 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00103 -0.00505 0.01992 0.00701 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00870 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00025 0.00442 -0.02047 -0.01539 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00269 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00162 0.00667 -0.00503 -0.00401 0.00000 + 14 8D 0 -0.00057 0.00078 0.00359 0.00261 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00068 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00077 -0.00407 0.01150 0.00385 0.00000 + 20 2S -0.00407 0.02321 -0.05904 -0.02845 0.00000 + 21 3S 0.01150 -0.05904 0.10315 0.07949 0.00000 + 22 4S 0.00385 -0.02845 0.07949 0.06022 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00066 0.00452 -0.00464 -0.00837 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00380 -0.01587 0.02012 0.01568 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00076 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00070 0.00149 0.00523 0.00382 0.00000 + 32 8D 0 0.00096 -0.00343 0.00339 0.00272 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00045 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99741 + 7 5PZ 0.00000 0.99829 + 8 6PX 0.00000 0.00000 0.00008 + 9 6PY 0.00870 0.00000 0.00000 0.00008 + 10 6PZ 0.00000 0.00129 0.00000 0.00000 0.00410 + 11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 12 7PY -0.00269 0.00000 0.00000 -0.00002 0.00000 + 13 7PZ 0.00000 -0.00269 0.00000 0.00000 0.00095 + 14 8D 0 0.00000 0.00303 0.00000 0.00000 -0.00072 + 15 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 + 16 8D-1 0.00068 0.00000 0.00000 0.00001 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00066 0.00000 0.00000 -0.00380 + 20 2S 0.00000 -0.00452 0.00000 0.00000 0.01587 + 21 3S 0.00000 0.00464 0.00000 0.00000 -0.02012 + 22 4S 0.00000 0.00837 0.00000 0.00000 -0.01568 + 23 5PX 0.00000 0.00000 0.00014 0.00000 0.00000 + 24 5PY -0.00041 0.00000 0.00000 0.00014 0.00000 + 25 5PZ 0.00000 0.00098 0.00000 0.00000 -0.00445 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00014 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00445 0.00000 0.00000 -0.00397 + 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 7PY 0.00076 0.00000 0.00000 0.00001 0.00000 + 31 7PZ 0.00000 0.00169 0.00000 0.00000 -0.00103 + 32 8D 0 0.00000 -0.00281 0.00000 0.00000 -0.00065 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00045 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00029 + 14 8D 0 0.00000 0.00000 -0.00016 0.00014 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00070 0.00096 0.00000 + 20 2S 0.00000 0.00000 -0.00149 -0.00343 0.00000 + 21 3S 0.00000 0.00000 -0.00523 0.00339 0.00000 + 22 4S 0.00000 0.00000 -0.00382 0.00272 0.00000 + 23 5PX 0.00076 0.00000 0.00000 0.00000 -0.00045 + 24 5PY 0.00000 0.00076 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00169 0.00281 0.00000 + 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.00103 0.00065 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.00023 0.00019 0.00000 + 32 8D 0 0.00000 0.00000 -0.00019 0.00009 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 1.06603 + 20 2S 0.00000 0.00000 0.00000 -0.26799 1.08921 + 21 3S 0.00000 0.00000 0.00000 0.00300 -0.03115 + 22 4S 0.00000 0.00000 0.00000 0.01103 -0.05444 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00505 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00025 -0.00442 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00162 -0.00667 + 32 8D 0 0.00000 0.00000 0.00000 -0.00057 0.00078 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.10411 + 22 4S 0.07879 0.06086 + 23 5PX 0.00000 0.00000 0.99741 + 24 5PY 0.00000 0.00000 0.00000 0.99741 + 25 5PZ -0.01992 -0.00701 0.00000 0.00000 0.99829 + 26 6PX 0.00000 0.00000 0.00870 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00870 0.00000 + 28 6PZ 0.02047 0.01539 0.00000 0.00000 0.00129 + 29 7PX 0.00000 0.00000 -0.00269 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000 + 31 7PZ 0.00503 0.00401 0.00000 0.00000 -0.00269 + 32 8D 0 0.00359 0.00261 0.00000 0.00000 -0.00303 + 33 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00068 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.00008 + 27 6PY 0.00000 0.00008 + 28 6PZ 0.00000 0.00000 0.00410 + 29 7PX -0.00002 0.00000 0.00000 0.00001 + 30 7PY 0.00000 -0.00002 0.00000 0.00000 0.00001 + 31 7PZ 0.00000 0.00000 0.00095 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00072 0.00000 0.00000 + 33 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.00029 + 32 8D 0 0.00016 0.00014 + 33 8D+1 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.13207 + 2 2S -0.13291 2.17843 + 3 3S 0.00002 -0.01039 0.20822 + 4 4S 0.00044 -0.01845 0.13830 0.12172 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99482 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00269 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00024 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00016 0.00007 0.00000 + 20 2S 0.00000 0.00000 -0.00709 -0.00466 0.00000 + 21 3S 0.00016 -0.00709 0.08714 0.08270 0.00000 + 22 4S 0.00007 -0.00466 0.08270 0.08283 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00034 -0.00036 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00012 -0.00412 0.02022 0.01128 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00002 0.00039 0.00646 0.00462 0.00000 + 32 8D 0 0.00004 -0.00104 0.00185 0.00056 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99482 + 7 5PZ 0.00000 1.99659 + 8 6PX 0.00000 0.00000 0.00015 + 9 6PY 0.00269 0.00000 0.00000 0.00015 + 10 6PZ 0.00000 0.00040 0.00000 0.00000 0.00820 + 11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 12 7PY -0.00024 0.00000 0.00000 -0.00003 0.00000 + 13 7PZ 0.00000 -0.00024 0.00000 0.00000 0.00127 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00012 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00412 + 21 3S 0.00000 -0.00034 0.00000 0.00000 0.02022 + 22 4S 0.00000 -0.00036 0.00000 0.00000 0.01128 + 23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00059 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00059 0.00000 0.00000 0.00307 + 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 7PY 0.00004 0.00000 0.00000 0.00001 0.00000 + 31 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 + 32 8D 0 0.00000 0.00053 0.00000 0.00000 0.00016 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00002 + 12 7PY 0.00000 0.00002 + 13 7PZ 0.00000 0.00000 0.00058 + 14 8D 0 0.00000 0.00000 0.00000 0.00029 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 -0.00002 0.00004 0.00000 + 20 2S 0.00000 0.00000 0.00039 -0.00104 0.00000 + 21 3S 0.00000 0.00000 0.00646 0.00185 0.00000 + 22 4S 0.00000 0.00000 0.00462 0.00056 0.00000 + 23 5PX 0.00004 0.00000 0.00000 0.00000 0.00004 + 24 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00002 0.00053 0.00000 + 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00001 0.00016 0.00000 + 29 7PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.00011 -0.00003 0.00000 + 32 8D 0 0.00000 0.00000 -0.00003 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Na 1S 0.00000 0.00000 0.00000 2.13207 + 20 2S 0.00000 0.00000 0.00000 -0.13291 2.17843 + 21 3S 0.00000 0.00000 0.00000 0.00002 -0.01039 + 22 4S 0.00000 0.00000 0.00000 0.00044 -0.01845 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.20822 + 22 4S 0.13830 0.12172 + 23 5PX 0.00000 0.00000 1.99482 + 24 5PY 0.00000 0.00000 0.00000 1.99482 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 1.99659 + 26 6PX 0.00000 0.00000 0.00269 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00269 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00040 + 29 7PX 0.00000 0.00000 -0.00024 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00024 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.00015 + 27 6PY 0.00000 0.00015 + 28 6PZ 0.00000 0.00000 0.00820 + 29 7PX -0.00003 0.00000 0.00000 0.00002 + 30 7PY 0.00000 -0.00003 0.00000 0.00000 0.00002 + 31 7PZ 0.00000 0.00000 0.00127 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.00058 + 32 8D 0 0.00000 0.00029 + 33 8D+1 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 2.00016 1.00008 1.00008 0.00000 + 3 3S 0.52724 0.26362 0.26362 0.00000 + 4 4S 0.41905 0.20952 0.20952 0.00000 + 5 5PX 1.99735 0.99868 0.99868 0.00000 + 6 5PY 1.99735 0.99868 0.99868 0.00000 + 7 5PZ 1.99713 0.99857 0.99857 0.00000 + 8 6PX 0.00283 0.00141 0.00141 0.00000 + 9 6PY 0.00283 0.00141 0.00141 0.00000 + 10 6PZ 0.04120 0.02060 0.02060 0.00000 + 11 7PX -0.00022 -0.00011 -0.00011 0.00000 + 12 7PY -0.00022 -0.00011 -0.00011 0.00000 + 13 7PZ 0.01290 0.00645 0.00645 0.00000 + 14 8D 0 0.00234 0.00117 0.00117 0.00000 + 15 8D+1 0.00004 0.00002 0.00002 0.00000 + 16 8D-1 0.00004 0.00002 0.00002 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Na 1S 1.99998 0.99999 0.99999 0.00000 + 20 2S 2.00016 1.00008 1.00008 0.00000 + 21 3S 0.52724 0.26362 0.26362 0.00000 + 22 4S 0.41905 0.20952 0.20952 0.00000 + 23 5PX 1.99735 0.99868 0.99868 0.00000 + 24 5PY 1.99735 0.99868 0.99868 0.00000 + 25 5PZ 1.99713 0.99857 0.99857 0.00000 + 26 6PX 0.00283 0.00141 0.00141 0.00000 + 27 6PY 0.00283 0.00141 0.00141 0.00000 + 28 6PZ 0.04120 0.02060 0.02060 0.00000 + 29 7PX -0.00022 -0.00011 -0.00011 0.00000 + 30 7PY -0.00022 -0.00011 -0.00011 0.00000 + 31 7PZ 0.01290 0.00645 0.00645 0.00000 + 32 8D 0 0.00234 0.00117 0.00117 0.00000 + 33 8D+1 0.00004 0.00002 0.00002 0.00000 + 34 8D-1 0.00004 0.00002 0.00002 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.602616 0.397384 + 2 Na 0.397384 10.602616 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Electronic spatial extent (au): = 222.4319 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.5460 YY= -24.5460 ZZ= -9.9509 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8650 YY= -4.8650 ZZ= 9.7301 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -118.5216 YYYY= -118.5216 ZZZZ= -256.0022 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -39.5072 XXZZ= -68.9046 YYZZ= -68.9046 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.123758730448D+01 E-N=-8.223267297123D+02 KE= 3.237631256312D+02 + Symmetry AG KE= 1.386060772981D+02 + Symmetry B1G KE= 1.228109671276D-36 + Symmetry B2G KE= 1.178351559852D+01 + Symmetry B3G KE= 1.178351559852D+01 + Symmetry AU KE= 2.209604798731D-36 + Symmetry B1U KE= 1.380433271590D+02 + Symmetry B2U KE= 1.177334498849D+01 + Symmetry B3U KE= 1.177334498849D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -40.459997 56.272179 + 2 (SGG)--O -40.459995 56.271857 + 3 (SGG)--O -2.781486 6.840917 + 4 (SGU)--O -2.781357 6.847326 + 5 (SGG)--O -1.503292 5.872943 + 6 (PIU)--O -1.501716 5.886672 + 7 (PIU)--O -1.501716 5.886672 + 8 (PIG)--O -1.501376 5.891758 + 9 (PIG)--O -1.501376 5.891758 + 10 (SGU)--O -1.501055 5.902158 + 11 (SGG)--O -0.166475 0.317321 + 12 (SGU)--V 0.004775 0.133807 + 13 (PIU)--V 0.028656 0.074253 + 14 (PIU)--V 0.028656 0.074253 + 15 (SGG)--V 0.041094 0.093387 + 16 (PIG)--V 0.056302 0.071760 + 17 (PIG)--V 0.056302 0.071760 + 18 (SGU)--V 0.070449 0.226641 + 19 (SGG)--V 0.116522 0.214174 + 20 (PIU)--V 0.149057 0.370600 + 21 (PIU)--V 0.149057 0.370600 + 22 (SGG)--V 0.160760 0.443859 + 23 (SGU)--V 0.174544 0.310118 + 24 (PIG)--V 0.194384 0.434186 + 25 (PIG)--V 0.194384 0.434186 + 26 (DLTG)--V 0.260361 0.314289 + 27 (DLTG)--V 0.260361 0.314289 + 28 (SGU)--V 0.264832 0.444234 + 29 (PIU)--V 0.281541 0.353364 + 30 (PIU)--V 0.281541 0.353364 + 31 (DLTU)--V 0.323040 0.380449 + 32 (DLTU)--V 0.323040 0.380449 + 33 (SGG)--V 0.369175 0.529643 + 34 (PIG)--V 0.423816 0.516483 + 35 (PIG)--V 0.423816 0.516483 + 36 (SGU)--V 0.773524 0.948733 + Total kinetic energy from orbitals= 3.237631256312D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Na(23) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Na2\LOOS\26-Mar-2019\0\\ + #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Vers + ion=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040564\MP2=-323.7213165\MP3= + -323.7266682\PUHF=-323.7040564\PMP2-0=-323.7213165\MP4SDQ=-323.7288074 + \CCSD=-323.7304327\CCSD(T)=-323.7304327\RMSD=4.304e-09\PG=D*H [C*(Na1. + Na1)]\\@ + + + THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; + ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. + EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL + THE REST IS POETRY, IMAGINATION. -- MAX PLANCK + Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:06 2019. diff --git a/Ref/Molecules/g09/VDZ/Na2.xyz b/Ref/Molecules/g09/VDZ/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/Ref/Molecules/g09/NaCl.inp b/Ref/Molecules/g09/VDZ/NaCl.inp similarity index 50% rename from Ref/Molecules/g09/NaCl.inp rename to Ref/Molecules/g09/VDZ/NaCl.inp index 66f6410..4ffca19 100644 --- a/Ref/Molecules/g09/NaCl.inp +++ b/Ref/Molecules/g09/VDZ/NaCl.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/NaCl.out b/Ref/Molecules/g09/VDZ/NaCl.out new file mode 100644 index 0000000..ac7e342 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NaCl.out @@ -0,0 +1,1608 @@ + Entering Gaussian System, Link 0=g09 + Input=NaCl.inp + Output=NaCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40000.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40001. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:06 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Cl 1 NaCl + Variables: + NaCl 2.36076 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 35 + AtmWgt= 22.9897697 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 -8.1650000 + NMagM= 2.2175200 0.8218740 + AtZNuc= 11.0000000 17.0000000 + Leave Link 101 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.360764 + --------------------------------------------------------------------- + Stoichiometry ClNa + Framework group C*V[C*(NaCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 -1.433321 + 2 17 0 0.000000 0.000000 0.927443 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 + Leave Link 202 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 -2.708584379981 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 -2.708584379981 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.708584379981 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.708584379981 + 0.9730000000D-01 0.1000000000D+01 + Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 1.752613422340 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 1.752613422340 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 1.752613422340 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 1.752613422340 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 1.752613422340 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.752613422340 + 0.6000000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 14 alpha electrons 14 beta electrons + nuclear repulsion energy 41.9169936609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8 + Leave Link 302 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -620.791969737309 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112023. + IVT= 23454 IEndB= 23454 NGot= 33554432 MDV= 33406005 + LenX= 33406005 LenY= 33404120 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -621.398217417462 + DIIS: error= 3.32D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.398217417462 IErMin= 1 ErrMin= 3.32D-02 + ErrMax= 3.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-02 BMatP= 5.49D-02 + IDIUse=3 WtCom= 6.68D-01 WtEn= 3.32D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.287 Goal= None Shift= 0.000 + GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.66D-03 MaxDP=8.54D-02 OVMax= 4.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -621.416788859231 Delta-E= -0.018571441768 Rises=F Damp=T + DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.416788859231 IErMin= 2 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 5.49D-02 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: -0.853D+00 0.185D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.693D+00 0.169D+01 + Gap= 0.338 Goal= None Shift= 0.000 + RMSDP=2.08D-03 MaxDP=1.89D-02 DE=-1.86D-02 OVMax= 9.47D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -621.433541660359 Delta-E= -0.016752801129 Rises=F Damp=F + DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.433541660359 IErMin= 3 ErrMin= 1.18D-03 + ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 1.35D-02 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 + Coeff-Com: -0.126D+00 0.235D+00 0.891D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D+00 0.232D+00 0.892D+00 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=2.50D-04 MaxDP=3.16D-03 DE=-1.68D-02 OVMax= 1.76D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -621.433616005533 Delta-E= -0.000074345174 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.433616005533 IErMin= 4 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 6.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: 0.299D-01-0.564D-01-0.208D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.298D-01-0.563D-01-0.207D+00 0.123D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=4.74D-05 MaxDP=4.46D-04 DE=-7.43D-05 OVMax= 6.76D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -621.433617465054 Delta-E= -0.000001459521 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.433617465054 IErMin= 5 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 4.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 + Coeff: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=1.44D-04 DE=-1.46D-06 OVMax= 2.18D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -621.433617548282 Delta-E= -0.000000083228 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.433617548282 IErMin= 6 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 + Coeff: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=2.30D-05 DE=-8.32D-08 OVMax= 3.85D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -621.433617550494 Delta-E= -0.000000002212 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.433617550494 IErMin= 7 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 4.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 + Coeff-Com: 0.116D+01 + Coeff: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 + Coeff: 0.116D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=5.75D-07 MaxDP=5.77D-06 DE=-2.21D-09 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -621.433617550701 Delta-E= -0.000000000208 Rises=F Damp=F + DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.433617550701 IErMin= 8 ErrMin= 2.88D-07 + ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 3.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 + Coeff-Com: -0.396D+00 0.139D+01 + Coeff: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 + Coeff: -0.396D+00 0.139D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=2.01D-06 DE=-2.08D-10 OVMax= 3.72D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -621.433617550715 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 4.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.433617550715 IErMin= 9 ErrMin= 4.36D-08 + ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 2.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 + Coeff-Com: 0.688D-01-0.463D+00 0.139D+01 + Coeff: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 + Coeff: 0.688D-01-0.463D+00 0.139D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=5.42D-07 DE=-1.41D-11 OVMax= 5.52D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -621.433617550717 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.02D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.433617550717 IErMin=10 ErrMin= 3.02D-09 + ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-16 BMatP= 9.45D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 + Coeff-Com: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 + Coeff: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 + Coeff: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 + Gap= 0.331 Goal= None Shift= 0.000 + RMSDP=2.41D-09 MaxDP=2.15D-08 DE=-1.14D-12 OVMax= 1.84D-08 + + SCF Done: E(ROHF) = -621.433617551 A.U. after 10 cycles + NFock= 10 Conv=0.24D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.64D-04 + Largest core mixing into a valence orbital is 3.50D-04 + Largest valence mixing into a core orbital is 3.64D-04 + Largest core mixing into a valence orbital is 3.50D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 14 NBE= 14 NFC= 10 NFV= 0 + NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 + Singles contribution to E2= -0.2383498795D-16 + Leave Link 801 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33342433 + LASXX= 7805 LTotXX= 7805 LenRXX= 7805 + LTotAB= 9237 MaxLAS= 77064 LenRXY= 77064 + NonZer= 82056 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805765 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 33342433 + LASXX= 7805 LTotXX= 7805 LenRXX= 77064 + LTotAB= 6635 MaxLAS= 77064 LenRXY= 6635 + NonZer= 82056 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804595 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7324189965D-02 E2= -0.1912580595D-01 + alpha-beta T2 = 0.3882410243D-01 E2= -0.1027059822D+00 + beta-beta T2 = 0.7324189965D-02 E2= -0.1912580595D-01 + ANorm= 0.1026388076D+01 + E2 = -0.1409575941D+00 EUMP2 = -0.62157457514478D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157457514D+03 + Leave Link 804 at Tue Mar 26 00:03:09 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046017. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.13992550D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1751047D-02 conv= 1.00D-05. + RLE energy= -0.1386965431 + E3= -0.11694639D-01 EROMP3= -0.62158626978D+03 + E4(SDQ)= -0.58975898D-04 ROMP4(SDQ)= -0.62158632876D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13865968 E(Corr)= -621.57227723 + NORM(A)= 0.10254601D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2110791D-01 conv= 1.00D-05. + RLE energy= -0.1434423958 + DE(Corr)= -0.15023242 E(CORR)= -621.58384997 Delta=-1.16D-02 + NORM(A)= 0.10271845D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.3039919D-02 conv= 1.00D-05. + RLE energy= -0.1435885481 + DE(Corr)= -0.15099832 E(CORR)= -621.58461587 Delta=-7.66D-04 + NORM(A)= 0.10273652D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.1146164D-02 conv= 1.00D-05. + RLE energy= -0.1520704870 + DE(Corr)= -0.15108401 E(CORR)= -621.58470156 Delta=-8.57D-05 + NORM(A)= 0.10314842D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.3638204D-03 conv= 1.00D-05. + RLE energy= -0.1540729240 + DE(Corr)= -0.15266025 E(CORR)= -621.58627780 Delta=-1.58D-03 + NORM(A)= 0.10327287D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1502496D-02 conv= 1.00D-05. + RLE energy= -0.1527989086 + DE(Corr)= -0.15303002 E(CORR)= -621.58664757 Delta=-3.70D-04 + NORM(A)= 0.10320337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.5768619D-04 conv= 1.00D-05. + RLE energy= -0.1528000471 + DE(Corr)= -0.15279903 E(CORR)= -621.58641658 Delta= 2.31D-04 + NORM(A)= 0.10320485D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9339281D-04 conv= 1.00D-05. + RLE energy= -0.1528013907 + DE(Corr)= -0.15280101 E(CORR)= -621.58641856 Delta=-1.98D-06 + NORM(A)= 0.10320517D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4233085D-04 conv= 1.00D-05. + RLE energy= -0.1528012446 + DE(Corr)= -0.15280129 E(CORR)= -621.58641884 Delta=-2.81D-07 + NORM(A)= 0.10320515D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.1879368D-05 conv= 1.00D-05. + RLE energy= -0.1528013106 + DE(Corr)= -0.15280118 E(CORR)= -621.58641873 Delta= 1.08D-07 + NORM(A)= 0.10320519D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6724986D-05 conv= 1.00D-05. + RLE energy= -0.1528012682 + DE(Corr)= -0.15280130 E(CORR)= -621.58641885 Delta=-1.20D-07 + NORM(A)= 0.10320516D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0974019D-06 conv= 1.00D-05. + RLE energy= -0.1528012843 + DE(Corr)= -0.15280128 E(CORR)= -621.58641883 Delta= 2.86D-08 + NORM(A)= 0.10320516D+01 + CI/CC converged in 12 iterations to DelEn= 2.86D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 + Largest amplitude= 3.94D-02 + Time for triples= 2.92 seconds. + T4(CCSD)= -0.22162649D-02 + T5(CCSD)= 0.57575143D-04 + CCSD(T)= -0.62158857752D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 + Alpha occ. eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 + Alpha occ. eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 + Alpha virt. eigenvalues -- -0.01670 0.03592 0.03592 0.06730 0.11165 + Alpha virt. eigenvalues -- 0.14666 0.14666 0.20779 0.25545 0.25545 + Alpha virt. eigenvalues -- 0.30104 0.30104 0.38869 0.92277 0.92277 + Alpha virt. eigenvalues -- 0.93387 1.09327 1.11158 1.11158 1.15553 + Alpha virt. eigenvalues -- 1.15553 1.37708 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 + 1 1 Na 1S 0.00000 1.00258 0.00002 -0.00001 0.00000 + 2 2S 0.00001 -0.01063 0.00020 0.00013 0.00000 + 3 3S 0.00019 -0.00050 0.00381 0.00060 0.00000 + 4 4S -0.00001 0.00026 -0.00024 -0.00029 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00001 -0.00008 0.00015 0.00007 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00017 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00024 -0.00009 0.00474 0.00048 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00003 0.00001 -0.00059 -0.00026 0.00000 + 14 8D 0 0.00014 -0.00007 0.00275 0.00009 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 1.00143 0.00000 -0.27915 -0.00046 0.00000 + 20 2S -0.00495 -0.00002 1.03726 0.00179 0.00000 + 21 3S 0.00091 -0.00005 0.03752 -0.00010 0.00000 + 22 4S -0.00079 0.00017 -0.01694 -0.00048 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.99958 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00001 0.00000 -0.00141 0.99951 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00087 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00003 -0.00001 -0.00097 0.00107 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00141 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00016 -0.00005 0.00329 0.00154 0.00000 + 32 8D 0 -0.00001 -0.00001 -0.00015 -0.00018 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 + 1 1 Na 1S 0.00000 -0.24521 0.00000 0.00000 -0.00376 + 2 2S 0.00000 1.03078 0.00000 0.00000 0.01566 + 3 3S 0.00000 0.01239 0.00000 0.00000 -0.00803 + 4 4S 0.00000 -0.00584 0.00000 0.00000 0.00308 + 5 5PX 0.00000 0.00000 0.00000 0.99897 0.00000 + 6 5PY 0.00000 0.00000 0.99897 0.00000 0.00000 + 7 5PZ 0.00000 -0.01529 0.00000 0.00000 0.99762 + 8 6PX 0.00000 0.00000 0.00000 0.00679 0.00000 + 9 6PY -0.00017 0.00000 0.00679 0.00000 0.00000 + 10 6PZ 0.00000 -0.00091 0.00000 0.00000 0.00442 + 11 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000 + 12 7PY -0.00005 0.00000 -0.00190 0.00000 0.00000 + 13 7PZ 0.00000 0.00052 0.00000 0.00000 -0.00138 + 14 8D 0 0.00000 0.00003 0.00000 0.00000 -0.00406 + 15 8D+1 0.00000 0.00000 0.00000 -0.00247 0.00000 + 16 8D-1 -0.00022 0.00000 -0.00247 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00015 0.00000 0.00000 0.00187 + 20 2S 0.00000 -0.00063 0.00000 0.00000 -0.00705 + 21 3S 0.00000 0.00061 0.00000 0.00000 0.01036 + 22 4S 0.00000 0.00047 0.00000 0.00000 0.01378 + 23 5PX 0.00000 0.00000 0.00000 -0.00069 0.00000 + 24 5PY 0.99958 0.00000 -0.00069 0.00000 0.00000 + 25 5PZ 0.00000 0.00063 0.00000 0.00000 0.00456 + 26 6PX 0.00000 0.00000 0.00000 0.00153 0.00000 + 27 6PY 0.00087 0.00000 0.00153 0.00000 0.00000 + 28 6PZ 0.00000 -0.00131 0.00000 0.00000 -0.01074 + 29 7PX 0.00000 0.00000 0.00000 0.00124 0.00000 + 30 7PY 0.00141 0.00000 0.00124 0.00000 0.00000 + 31 7PZ 0.00000 -0.00037 0.00000 0.00000 -0.00358 + 32 8D 0 0.00000 0.00102 0.00000 0.00000 0.00227 + 33 8D+1 0.00000 0.00000 0.00000 -0.00108 0.00000 + 34 8D-1 -0.00014 0.00000 -0.00108 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O O V + Eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 -0.01670 + 1 1 Na 1S 0.00556 -0.01607 0.00000 0.00000 0.01946 + 2 2S -0.02938 0.08806 0.00000 0.00000 -0.14346 + 3 3S 0.03056 -0.16867 0.00000 0.00000 -0.00006 + 4 4S 0.00464 0.05031 0.00000 0.00000 0.86151 + 5 5PX 0.00000 0.00000 0.00000 -0.02969 0.00000 + 6 5PY 0.00000 0.00000 -0.02969 0.00000 0.00000 + 7 5PZ -0.05545 0.08311 0.00000 0.00000 0.06492 + 8 6PX 0.00000 0.00000 0.00000 0.06877 0.00000 + 9 6PY 0.00000 0.00000 0.06877 0.00000 0.00000 + 10 6PZ 0.02595 -0.06372 0.00000 0.00000 -0.19543 + 11 7PX 0.00000 0.00000 0.00000 0.01986 0.00000 + 12 7PY 0.00000 0.00000 0.01986 0.00000 0.00000 + 13 7PZ 0.00458 0.03516 0.00000 0.00000 -0.38180 + 14 8D 0 0.01260 -0.00764 0.00000 0.00000 0.02547 + 15 8D+1 0.00000 0.00000 0.00000 0.05082 0.00000 + 16 8D-1 0.00000 0.00000 0.05082 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.08161 0.00615 0.00000 0.00000 -0.00320 + 20 2S -0.30567 -0.01734 0.00000 0.00000 0.01054 + 21 3S 0.47475 0.04726 0.00000 0.00000 -0.02215 + 22 4S 0.57272 0.05524 0.00000 0.00000 -0.02510 + 23 5PX 0.00000 0.00000 0.00000 -0.25241 0.00000 + 24 5PY 0.00000 0.00000 -0.25241 0.00000 0.00000 + 25 5PZ 0.00826 -0.24991 0.00000 0.00000 -0.02922 + 26 6PX 0.00000 0.00000 0.00000 0.59924 0.00000 + 27 6PY 0.00000 0.00000 0.59924 0.00000 0.00000 + 28 6PZ -0.01679 0.59005 0.00000 0.00000 0.06796 + 29 7PX 0.00000 0.00000 0.00000 0.50167 0.00000 + 30 7PY 0.00000 0.00000 0.50167 0.00000 0.00000 + 31 7PZ -0.01432 0.49918 0.00000 0.00000 0.08374 + 32 8D 0 0.00741 -0.02025 0.00000 0.00000 0.00048 + 33 8D+1 0.00000 0.00000 0.00000 -0.01578 0.00000 + 34 8D-1 0.00000 0.00000 -0.01578 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.03592 0.03592 0.06730 0.11165 0.14666 + 1 1 Na 1S 0.00000 0.00000 0.01794 -0.03001 0.00000 + 2 2S 0.00000 0.00000 -0.09609 -0.00662 0.00000 + 3 3S 0.00000 0.00000 0.27004 -1.77950 0.00000 + 4 4S 0.00000 0.00000 0.15732 1.78166 0.00000 + 5 5PX -0.04267 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.04267 0.00000 0.00000 -0.16921 + 7 5PZ 0.00000 0.00000 0.02670 -0.09766 0.00000 + 8 6PX -0.01267 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.01267 0.00000 0.00000 1.33108 + 10 6PZ 0.00000 0.00000 -0.59556 0.56076 0.00000 + 11 7PX 1.01252 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 1.01252 0.00000 0.00000 -0.89490 + 13 7PZ 0.00000 0.00000 1.18468 -0.11461 0.00000 + 14 8D 0 0.00000 0.00000 -0.22466 -0.17504 0.00000 + 15 8D+1 -0.10204 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.10204 0.00000 0.00000 -0.24300 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 -0.01113 -0.00408 0.00000 + 20 2S 0.00000 0.00000 0.03347 0.02171 0.00000 + 21 3S 0.00000 0.00000 -0.08239 -0.01602 0.00000 + 22 4S 0.00000 0.00000 -0.04666 -0.11167 0.00000 + 23 5PX 0.03191 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.03191 0.00000 0.00000 0.01957 + 25 5PZ 0.00000 0.00000 -0.01703 0.01734 0.00000 + 26 6PX -0.07106 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 -0.07106 0.00000 0.00000 -0.04651 + 28 6PZ 0.00000 0.00000 0.06107 -0.03539 0.00000 + 29 7PX -0.11753 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -0.11753 0.00000 0.00000 -0.06388 + 31 7PZ 0.00000 0.00000 -0.16102 -0.13428 0.00000 + 32 8D 0 0.00000 0.00000 0.00268 -0.00619 0.00000 + 33 8D+1 -0.00303 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 -0.00303 0.00000 0.00000 -0.02017 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.14666 0.20779 0.25545 0.25545 0.30104 + 1 1 Na 1S 0.00000 0.02135 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.01957 0.00000 0.00000 0.00000 + 3 3S 0.00000 1.10003 0.00000 0.00000 0.00000 + 4 4S 0.00000 -0.83095 0.00000 0.00000 0.00000 + 5 5PX -0.16921 0.00000 0.00000 0.00000 -0.04829 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.08228 0.00000 0.00000 0.00000 + 8 6PX 1.33108 0.00000 0.00000 0.00000 0.42713 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.92052 0.00000 0.00000 0.00000 + 11 7PX -0.89490 0.00000 0.00000 0.00000 -0.09054 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.66262 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.60476 0.00000 0.00000 0.00000 + 15 8D+1 -0.24300 0.00000 0.00000 0.00000 1.08793 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.99813 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.99813 0.00000 + 19 2 Cl 1S 0.00000 -0.00606 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.01593 0.00000 0.00000 0.00000 + 21 3S 0.00000 -0.04862 0.00000 0.00000 0.00000 + 22 4S 0.00000 0.02126 0.00000 0.00000 0.00000 + 23 5PX 0.01957 0.00000 0.00000 0.00000 0.06484 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 -0.06313 0.00000 0.00000 0.00000 + 26 6PX -0.04651 0.00000 0.00000 0.00000 -0.14328 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.14040 0.00000 0.00000 0.00000 + 29 7PX -0.06388 0.00000 0.00000 0.00000 -0.46650 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.25874 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.01101 0.00000 0.00000 0.00000 + 33 8D+1 -0.02017 0.00000 0.00000 0.00000 -0.05834 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.02822 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.02822 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 0.30104 0.38869 0.92277 0.92277 0.93387 + 1 1 Na 1S 0.00000 0.02164 0.00000 0.00000 -0.00744 + 2 2S 0.00000 -0.00668 0.00000 0.00000 0.11191 + 3 3S 0.00000 1.38799 0.00000 0.00000 0.46272 + 4 4S 0.00000 -0.38442 0.00000 0.00000 -0.34522 + 5 5PX 0.00000 0.00000 -0.00030 0.00000 0.00000 + 6 5PY -0.04829 0.00000 0.00000 -0.00030 0.00000 + 7 5PZ 0.00000 -0.06671 0.00000 0.00000 0.07693 + 8 6PX 0.00000 0.00000 -0.19300 0.00000 0.00000 + 9 6PY 0.42713 0.00000 0.00000 -0.19300 0.00000 + 10 6PZ 0.00000 1.78806 0.00000 0.00000 0.21136 + 11 7PX 0.00000 0.00000 -0.06075 0.00000 0.00000 + 12 7PY -0.09054 0.00000 0.00000 -0.06075 0.00000 + 13 7PZ 0.00000 -0.47921 0.00000 0.00000 -0.24935 + 14 8D 0 0.00000 1.39413 0.00000 0.00000 -0.14441 + 15 8D+1 0.00000 0.00000 -0.26331 0.00000 0.00000 + 16 8D-1 1.08793 0.00000 0.00000 -0.26331 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 -0.02157 0.00000 0.00000 -0.03373 + 20 2S 0.00000 0.19044 0.00000 0.00000 -0.05978 + 21 3S 0.00000 0.01848 0.00000 0.00000 -0.50945 + 22 4S 0.00000 -1.74550 0.00000 0.00000 0.52692 + 23 5PX 0.00000 0.00000 0.30103 0.00000 0.00000 + 24 5PY 0.06484 0.00000 0.00000 0.30103 0.00000 + 25 5PZ 0.00000 -0.03194 0.00000 0.00000 0.29710 + 26 6PX 0.00000 0.00000 -1.21503 0.00000 0.00000 + 27 6PY -0.14328 0.00000 0.00000 -1.21503 0.00000 + 28 6PZ 0.00000 0.02557 0.00000 0.00000 -1.20101 + 29 7PX 0.00000 0.00000 1.33569 0.00000 0.00000 + 30 7PY -0.46650 0.00000 0.00000 1.33569 0.00000 + 31 7PZ 0.00000 0.99231 0.00000 0.00000 1.28125 + 32 8D 0 0.00000 -0.01091 0.00000 0.00000 0.13193 + 33 8D+1 0.00000 0.00000 0.23463 0.00000 0.00000 + 34 8D-1 -0.05834 0.00000 0.00000 0.23463 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.09327 1.11158 1.11158 1.15553 1.15553 + 1 1 Na 1S 0.00085 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.01327 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.08224 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.15760 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01511 + 6 5PY 0.00000 0.00000 0.00000 -0.01511 0.00000 + 7 5PZ -0.02502 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.23639 + 9 6PY 0.00000 0.00000 0.00000 0.23639 0.00000 + 10 6PZ 0.07327 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05346 + 12 7PY 0.00000 0.00000 0.00000 -0.05346 0.00000 + 13 7PZ 0.06333 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.08109 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.31499 + 16 8D-1 0.00000 0.00000 0.00000 0.31499 0.00000 + 17 8D+2 0.00000 -0.08058 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.08058 0.00000 0.00000 + 19 2 Cl 1S 0.02815 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.07237 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.45982 0.00000 0.00000 0.00000 0.00000 + 22 4S -0.59034 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.08060 + 24 5PY 0.00000 0.00000 0.00000 -0.08060 0.00000 + 25 5PZ -0.02753 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.34326 + 27 6PY 0.00000 0.00000 0.00000 0.34326 0.00000 + 28 6PZ 0.10342 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.49536 + 30 7PY 0.00000 0.00000 0.00000 -0.49536 0.00000 + 31 7PZ -0.05699 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.97088 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.98547 + 34 8D-1 0.00000 0.00000 0.00000 0.98547 0.00000 + 35 8D+2 0.00000 1.00098 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 1.00098 0.00000 0.00000 + 36 + V + Eigenvalues -- 1.37708 + 1 1 Na 1S -0.00860 + 2 2S -0.07014 + 3 3S -1.34926 + 4 4S 0.24697 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ -0.05542 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -1.54560 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ 0.29528 + 14 8D 0 -0.85632 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 Cl 1S -0.13133 + 20 2S -0.44728 + 21 3S -2.30836 + 22 4S 3.75860 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ -0.10843 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ 0.51545 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.32094 + 32 8D 0 0.23459 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06559 + 2 2S -0.26505 1.07149 + 3 3S -0.00062 -0.00310 0.02962 + 4 4S 0.00089 -0.00168 -0.00844 0.00260 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99882 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00173 0.00880 -0.02391 0.00709 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00474 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00129 -0.00724 0.01151 -0.00307 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00249 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00065 0.00348 -0.00578 0.00178 0.00000 + 14 8D 0 0.00013 -0.00108 0.00172 -0.00034 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00398 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00031 -0.00172 0.00057 0.00075 0.00000 + 20 2S -0.00123 0.00690 -0.00242 -0.00256 0.00000 + 21 3S 0.00165 -0.00898 0.00660 0.00460 0.00000 + 22 4S 0.00230 -0.01127 0.00801 0.00548 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00680 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00388 -0.02140 0.04297 -0.01282 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.01626 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00922 0.05093 -0.09997 0.02958 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.01365 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00805 0.04394 -0.08460 0.02504 0.00000 + 32 8D 0 0.00010 -0.00092 0.00364 -0.00098 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00061 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99882 + 7 5PZ 0.00000 1.00546 + 8 6PX 0.00000 0.00000 0.00478 + 9 6PY 0.00474 0.00000 0.00000 0.00478 + 10 6PZ 0.00000 -0.00231 0.00000 0.00000 0.00478 + 11 7PX 0.00000 0.00000 0.00135 0.00000 0.00000 + 12 7PY -0.00249 0.00000 0.00000 0.00135 0.00000 + 13 7PZ 0.00000 0.00129 0.00000 0.00000 -0.00213 + 14 8D 0 0.00000 -0.00538 0.00000 0.00000 0.00081 + 15 8D+1 0.00000 0.00000 0.00348 0.00000 0.00000 + 16 8D-1 -0.00398 0.00000 0.00000 0.00348 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 -0.00218 0.00000 0.00000 0.00065 + 20 2S 0.00000 0.00864 0.00000 0.00000 -0.00194 + 21 3S 0.00000 -0.01207 0.00000 0.00000 0.00953 + 22 4S 0.00000 -0.01343 0.00000 0.00000 0.01132 + 23 5PX 0.00000 0.00000 -0.01753 0.00000 0.00000 + 24 5PY 0.00680 0.00000 0.00000 -0.01753 0.00000 + 25 5PZ 0.00000 -0.01662 0.00000 0.00000 0.01663 + 26 6PX 0.00000 0.00000 0.04122 0.00000 0.00000 + 27 6PY -0.01626 0.00000 0.00000 0.04122 0.00000 + 28 6PZ 0.00000 0.03927 0.00000 0.00000 -0.03809 + 29 7PX 0.00000 0.00000 0.03451 0.00000 0.00000 + 30 7PY -0.01365 0.00000 0.00000 0.03451 0.00000 + 31 7PZ 0.00000 0.03871 0.00000 0.00000 -0.03218 + 32 8D 0 0.00000 0.00016 0.00000 0.00000 0.00149 + 33 8D+1 0.00000 0.00000 -0.00109 0.00000 0.00000 + 34 8D-1 -0.00061 0.00000 0.00000 -0.00109 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00040 + 12 7PY 0.00000 0.00040 + 13 7PZ 0.00000 0.00000 0.00126 + 14 8D 0 0.00000 0.00000 -0.00021 0.00024 + 15 8D+1 0.00101 0.00000 0.00000 0.00000 0.00259 + 16 8D-1 0.00000 0.00101 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00072 0.00035 0.00000 + 20 2S 0.00000 0.00000 -0.00261 -0.00084 0.00000 + 21 3S 0.00000 0.00000 0.00380 0.00568 0.00000 + 22 4S 0.00000 0.00000 0.00455 0.00669 0.00000 + 23 5PX -0.00506 0.00000 0.00000 0.00000 -0.01305 + 24 5PY 0.00000 -0.00506 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00901 0.00208 0.00000 + 26 6PX 0.01190 0.00000 0.00000 0.00000 0.03045 + 27 6PY 0.00000 0.01190 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.02069 -0.00468 0.00000 + 29 7PX 0.00996 0.00000 0.00000 0.00000 0.02549 + 30 7PY 0.00000 0.00996 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.01749 -0.00397 0.00000 + 32 8D 0 0.00000 0.00000 -0.00068 0.00024 0.00000 + 33 8D+1 -0.00031 0.00000 0.00000 0.00000 -0.00080 + 34 8D-1 0.00000 -0.00031 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00259 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 1.08749 + 20 2S 0.00000 0.00000 0.00000 -0.31957 1.16973 + 21 3S 0.00000 0.00000 0.00000 0.02949 -0.10710 + 22 4S 0.00000 0.00000 0.00000 0.05104 -0.19369 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.01305 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00094 0.00210 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.03045 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00248 -0.00603 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.02549 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00114 -0.00084 + 32 8D 0 0.00000 0.00000 0.00000 0.00052 -0.00208 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00080 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.22914 + 22 4S 0.27401 0.33153 + 23 5PX 0.00000 0.00000 1.06287 + 24 5PY 0.00000 0.00000 0.00000 1.06287 + 25 5PZ -0.00799 -0.00947 0.00000 0.00000 1.06156 + 26 6PX 0.00000 0.00000 -0.15038 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.15038 0.00000 + 28 6PZ 0.01977 0.02285 0.00000 0.00000 -0.14658 + 29 7PX 0.00000 0.00000 -0.12521 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.12521 0.00000 + 31 7PZ 0.01688 0.01927 0.00000 0.00000 -0.12335 + 32 8D 0 0.00258 0.00316 0.00000 0.00000 0.00495 + 33 8D+1 0.00000 0.00000 0.00385 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00385 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.35909 + 27 6PY 0.00000 0.35909 + 28 6PZ 0.00000 0.00000 0.34856 + 29 7PX 0.30062 0.00000 0.00000 0.25167 + 30 7PY 0.00000 0.30062 0.00000 0.00000 0.25167 + 31 7PZ 0.00000 0.00000 0.29482 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 -0.01210 0.00000 0.00000 + 33 8D+1 -0.00946 0.00000 0.00000 -0.00792 0.00000 + 34 8D-1 0.00000 -0.00946 0.00000 0.00000 -0.00792 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.24941 + 32 8D 0 -0.01022 0.00047 + 33 8D+1 0.00000 0.00000 0.00025 + 34 8D-1 0.00000 0.00000 0.00000 0.00025 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06559 + 2 2S -0.26505 1.07149 + 3 3S -0.00062 -0.00310 0.02962 + 4 4S 0.00089 -0.00168 -0.00844 0.00260 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99882 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00173 0.00880 -0.02391 0.00709 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00474 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00129 -0.00724 0.01151 -0.00307 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00249 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00065 0.00348 -0.00578 0.00178 0.00000 + 14 8D 0 0.00013 -0.00108 0.00172 -0.00034 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00398 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00031 -0.00172 0.00057 0.00075 0.00000 + 20 2S -0.00123 0.00690 -0.00242 -0.00256 0.00000 + 21 3S 0.00165 -0.00898 0.00660 0.00460 0.00000 + 22 4S 0.00230 -0.01127 0.00801 0.00548 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00680 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00388 -0.02140 0.04297 -0.01282 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.01626 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00922 0.05093 -0.09997 0.02958 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.01365 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00805 0.04394 -0.08460 0.02504 0.00000 + 32 8D 0 0.00010 -0.00092 0.00364 -0.00098 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00061 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99882 + 7 5PZ 0.00000 1.00546 + 8 6PX 0.00000 0.00000 0.00478 + 9 6PY 0.00474 0.00000 0.00000 0.00478 + 10 6PZ 0.00000 -0.00231 0.00000 0.00000 0.00478 + 11 7PX 0.00000 0.00000 0.00135 0.00000 0.00000 + 12 7PY -0.00249 0.00000 0.00000 0.00135 0.00000 + 13 7PZ 0.00000 0.00129 0.00000 0.00000 -0.00213 + 14 8D 0 0.00000 -0.00538 0.00000 0.00000 0.00081 + 15 8D+1 0.00000 0.00000 0.00348 0.00000 0.00000 + 16 8D-1 -0.00398 0.00000 0.00000 0.00348 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 -0.00218 0.00000 0.00000 0.00065 + 20 2S 0.00000 0.00864 0.00000 0.00000 -0.00194 + 21 3S 0.00000 -0.01207 0.00000 0.00000 0.00953 + 22 4S 0.00000 -0.01343 0.00000 0.00000 0.01132 + 23 5PX 0.00000 0.00000 -0.01753 0.00000 0.00000 + 24 5PY 0.00680 0.00000 0.00000 -0.01753 0.00000 + 25 5PZ 0.00000 -0.01662 0.00000 0.00000 0.01663 + 26 6PX 0.00000 0.00000 0.04122 0.00000 0.00000 + 27 6PY -0.01626 0.00000 0.00000 0.04122 0.00000 + 28 6PZ 0.00000 0.03927 0.00000 0.00000 -0.03809 + 29 7PX 0.00000 0.00000 0.03451 0.00000 0.00000 + 30 7PY -0.01365 0.00000 0.00000 0.03451 0.00000 + 31 7PZ 0.00000 0.03871 0.00000 0.00000 -0.03218 + 32 8D 0 0.00000 0.00016 0.00000 0.00000 0.00149 + 33 8D+1 0.00000 0.00000 -0.00109 0.00000 0.00000 + 34 8D-1 -0.00061 0.00000 0.00000 -0.00109 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00040 + 12 7PY 0.00000 0.00040 + 13 7PZ 0.00000 0.00000 0.00126 + 14 8D 0 0.00000 0.00000 -0.00021 0.00024 + 15 8D+1 0.00101 0.00000 0.00000 0.00000 0.00259 + 16 8D-1 0.00000 0.00101 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00072 0.00035 0.00000 + 20 2S 0.00000 0.00000 -0.00261 -0.00084 0.00000 + 21 3S 0.00000 0.00000 0.00380 0.00568 0.00000 + 22 4S 0.00000 0.00000 0.00455 0.00669 0.00000 + 23 5PX -0.00506 0.00000 0.00000 0.00000 -0.01305 + 24 5PY 0.00000 -0.00506 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00901 0.00208 0.00000 + 26 6PX 0.01190 0.00000 0.00000 0.00000 0.03045 + 27 6PY 0.00000 0.01190 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.02069 -0.00468 0.00000 + 29 7PX 0.00996 0.00000 0.00000 0.00000 0.02549 + 30 7PY 0.00000 0.00996 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.01749 -0.00397 0.00000 + 32 8D 0 0.00000 0.00000 -0.00068 0.00024 0.00000 + 33 8D+1 -0.00031 0.00000 0.00000 0.00000 -0.00080 + 34 8D-1 0.00000 -0.00031 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00259 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 1.08749 + 20 2S 0.00000 0.00000 0.00000 -0.31957 1.16973 + 21 3S 0.00000 0.00000 0.00000 0.02949 -0.10710 + 22 4S 0.00000 0.00000 0.00000 0.05104 -0.19369 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.01305 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00094 0.00210 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.03045 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00248 -0.00603 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.02549 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00114 -0.00084 + 32 8D 0 0.00000 0.00000 0.00000 0.00052 -0.00208 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00080 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.22914 + 22 4S 0.27401 0.33153 + 23 5PX 0.00000 0.00000 1.06287 + 24 5PY 0.00000 0.00000 0.00000 1.06287 + 25 5PZ -0.00799 -0.00947 0.00000 0.00000 1.06156 + 26 6PX 0.00000 0.00000 -0.15038 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.15038 0.00000 + 28 6PZ 0.01977 0.02285 0.00000 0.00000 -0.14658 + 29 7PX 0.00000 0.00000 -0.12521 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.12521 0.00000 + 31 7PZ 0.01688 0.01927 0.00000 0.00000 -0.12335 + 32 8D 0 0.00258 0.00316 0.00000 0.00000 0.00495 + 33 8D+1 0.00000 0.00000 0.00385 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00385 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.35909 + 27 6PY 0.00000 0.35909 + 28 6PZ 0.00000 0.00000 0.34856 + 29 7PX 0.30062 0.00000 0.00000 0.25167 + 30 7PY 0.00000 0.30062 0.00000 0.00000 0.25167 + 31 7PZ 0.00000 0.00000 0.29482 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 -0.01210 0.00000 0.00000 + 33 8D+1 -0.00946 0.00000 0.00000 -0.00792 0.00000 + 34 8D-1 0.00000 -0.00946 0.00000 0.00000 -0.00792 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.24941 + 32 8D 0 -0.01022 0.00047 + 33 8D+1 0.00000 0.00000 0.00025 + 34 8D-1 0.00000 0.00000 0.00000 0.00025 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.13118 + 2 2S -0.13145 2.14297 + 3 3S 0.00000 -0.00103 0.05923 + 4 4S 0.00004 -0.00057 -0.01482 0.00519 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99764 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00147 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00022 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 -0.00022 -0.00022 0.00000 + 21 3S 0.00000 -0.00004 0.00245 0.00160 0.00000 + 22 4S 0.00001 -0.00063 0.00533 0.00352 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00085 0.00010 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00057 0.01961 -0.00239 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00075 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00020 -0.01032 0.05428 -0.00805 0.00000 + 32 8D 0 0.00000 -0.00002 0.00021 -0.00001 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99764 + 7 5PZ 0.00000 2.01093 + 8 6PX 0.00000 0.00000 0.00955 + 9 6PY 0.00147 0.00000 0.00000 0.00955 + 10 6PZ 0.00000 -0.00071 0.00000 0.00000 0.00955 + 11 7PX 0.00000 0.00000 0.00182 0.00000 0.00000 + 12 7PY -0.00022 0.00000 0.00000 0.00182 0.00000 + 13 7PZ 0.00000 0.00012 0.00000 0.00000 -0.00287 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 20 2S 0.00000 0.00001 0.00000 0.00000 -0.00035 + 21 3S 0.00000 -0.00022 0.00000 0.00000 0.00634 + 22 4S 0.00000 -0.00112 0.00000 0.00000 0.01181 + 23 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 25 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00045 + 26 6PX 0.00000 0.00000 0.00733 0.00000 0.00000 + 27 6PY -0.00007 0.00000 0.00000 0.00733 0.00000 + 28 6PZ 0.00000 -0.00147 0.00000 0.00000 0.00900 + 29 7PX 0.00000 0.00000 0.02128 0.00000 0.00000 + 30 7PY -0.00075 0.00000 0.00000 0.02128 0.00000 + 31 7PZ 0.00000 -0.00874 0.00000 0.00000 0.01696 + 32 8D 0 0.00000 0.00001 0.00000 0.00000 0.00004 + 33 8D+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 34 8D-1 0.00001 0.00000 0.00000 0.00013 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00080 + 12 7PY 0.00000 0.00080 + 13 7PZ 0.00000 0.00000 0.00252 + 14 8D 0 0.00000 0.00000 0.00000 0.00048 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00518 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 -0.00027 -0.00021 0.00000 + 21 3S 0.00000 0.00000 0.00157 0.00452 0.00000 + 22 4S 0.00000 0.00000 0.00329 0.00670 0.00000 + 23 5PX -0.00005 0.00000 0.00000 0.00000 -0.00054 + 24 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00002 -0.00009 0.00000 + 26 6PX 0.00130 0.00000 0.00000 0.00000 0.01149 + 27 6PY 0.00000 0.00130 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00048 0.00132 0.00000 + 29 7PX 0.00440 0.00000 0.00000 0.00000 0.02440 + 30 7PY 0.00000 0.00440 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00212 0.00092 0.00000 + 32 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000 + 33 8D+1 0.00001 0.00000 0.00000 0.00000 0.00020 + 34 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00518 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 2.17498 + 20 2S 0.00000 0.00000 0.00000 -0.17656 2.33945 + 21 3S 0.00000 0.00000 0.00000 -0.00310 -0.03545 + 22 4S 0.00000 0.00000 0.00000 0.00473 -0.11915 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00054 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.01149 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.02440 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00020 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.45827 + 22 4S 0.46231 0.66307 + 23 5PX 0.00000 0.00000 2.12574 + 24 5PY 0.00000 0.00000 0.00000 2.12574 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.12313 + 26 6PX 0.00000 0.00000 -0.10232 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.10232 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.09973 + 29 7PX 0.00000 0.00000 -0.02243 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.02243 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02209 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.71819 + 27 6PY 0.00000 0.71819 + 28 6PZ 0.00000 0.00000 0.69713 + 29 7PX 0.37240 0.00000 0.00000 0.50335 + 30 7PY 0.00000 0.37240 0.00000 0.00000 0.50335 + 31 7PZ 0.00000 0.00000 0.36521 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.49882 + 32 8D 0 0.00000 0.00094 + 33 8D+1 0.00000 0.00000 0.00050 + 34 8D-1 0.00000 0.00000 0.00000 0.00050 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.99834 0.99917 0.99917 0.00000 + 3 3S 0.12420 0.06210 0.06210 0.00000 + 4 4S -0.01561 -0.00780 -0.00780 0.00000 + 5 5PX 1.99807 0.99903 0.99903 0.00000 + 6 5PY 1.99807 0.99903 0.99903 0.00000 + 7 5PZ 1.99881 0.99940 0.99940 0.00000 + 8 6PX 0.04127 0.02063 0.02063 0.00000 + 9 6PY 0.04127 0.02063 0.02063 0.00000 + 10 6PZ 0.04933 0.02467 0.02467 0.00000 + 11 7PX 0.00805 0.00402 0.00402 0.00000 + 12 7PY 0.00805 0.00402 0.00402 0.00000 + 13 7PZ 0.00695 0.00348 0.00348 0.00000 + 14 8D 0 0.01366 0.00683 0.00683 0.00000 + 15 8D+1 0.04072 0.02036 0.02036 0.00000 + 16 8D-1 0.04072 0.02036 0.02036 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Cl 1S 2.00011 1.00005 1.00005 0.00000 + 20 2S 2.00703 1.00351 1.00351 0.00000 + 21 3S 0.89825 0.44912 0.44912 0.00000 + 22 4S 1.03985 0.51992 0.51992 0.00000 + 23 5PX 2.00010 1.00005 1.00005 0.00000 + 24 5PY 2.00010 1.00005 1.00005 0.00000 + 25 5PZ 2.00002 1.00001 1.00001 0.00000 + 26 6PX 1.00832 0.50416 0.50416 0.00000 + 27 6PY 1.00832 0.50416 0.50416 0.00000 + 28 6PZ 0.98857 0.49429 0.49429 0.00000 + 29 7PX 0.90264 0.45132 0.45132 0.00000 + 30 7PY 0.90264 0.45132 0.45132 0.00000 + 31 7PZ 0.88931 0.44465 0.44465 0.00000 + 32 8D 0 0.00119 0.00059 0.00059 0.00000 + 33 8D+1 0.00083 0.00042 0.00042 0.00000 + 34 8D-1 0.00083 0.00042 0.00042 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.098042 0.253830 + 2 Cl 0.253830 17.394298 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.648128 0.000000 + 2 Cl -0.648128 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.648128 0.000000 + 2 Cl -0.648128 0.000000 + Electronic spatial extent (au): = 169.3268 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -9.3271 Tot= 9.3271 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.1367 YY= -19.1367 ZZ= -10.6964 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.8134 YY= -2.8134 ZZ= 5.6269 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9857 XYY= 0.0000 + XXY= 0.0000 XXZ= -8.6932 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -8.6932 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.4127 YYYY= -24.4127 ZZZZ= -112.5304 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1376 XXZZ= -25.8396 YYZZ= -25.8396 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.191699366092D+01 E-N=-1.570621048760D+03 KE= 6.214484917563D+02 + Symmetry A1 KE= 5.071840117767D+02 + Symmetry A2 KE= 1.123447584250D-51 + Symmetry B1 KE= 5.713223998976D+01 + Symmetry B2 KE= 5.713223998976D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.698351 137.133824 + 2 O -40.504985 56.271288 + 3 O -10.422974 21.783229 + 4 O -7.889398 20.641628 + 5 O -7.888600 20.644307 + 6 O -7.888600 20.644307 + 7 O -2.826780 6.843225 + 8 O -1.548990 5.892287 + 9 O -1.548990 5.892287 + 10 O -1.548972 5.879466 + 11 O -0.937184 2.954084 + 12 O -0.364357 2.085262 + 13 O -0.348076 2.029526 + 14 O -0.348076 2.029526 + 15 V -0.016697 0.181227 + 16 V 0.035924 0.102313 + 17 V 0.035924 0.102313 + 18 V 0.067304 0.196361 + 19 V 0.111652 0.308650 + 20 V 0.146658 0.404312 + 21 V 0.146658 0.404312 + 22 V 0.207793 0.493854 + 23 V 0.255453 0.341852 + 24 V 0.255453 0.341852 + 25 V 0.301042 0.531987 + 26 V 0.301042 0.531987 + 27 V 0.388686 0.876840 + 28 V 0.922775 3.296147 + 29 V 0.922775 3.296147 + 30 V 0.933867 3.482433 + 31 V 1.093270 2.203503 + 32 V 1.111576 2.103718 + 33 V 1.111576 2.103718 + 34 V 1.155529 2.251325 + 35 V 1.155529 2.251325 + 36 V 1.377076 4.251819 + Total kinetic energy from orbitals= 6.214484917563D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1Na1\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\V + ersion=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621.5745751\MP + 3=-621.5862698\PUHF=-621.4336176\PMP2-0=-621.5745751\MP4SDQ=-621.58632 + 88\CCSD=-621.5864188\CCSD(T)=-621.5885775\RMSD=2.408e-09\PG=C*V [C*(Na + 1Cl1)]\\@ + + + IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, + BUT TO BREAK UP BOTH, AND MAKE NEW ONES. + -- A. LINCOLN (1848) + Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:23 2019. diff --git a/Ref/Molecules/g09/VDZ/NaCl.xyz b/Ref/Molecules/g09/VDZ/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/Ref/Molecules/g09/VDZ/O2.inp b/Ref/Molecules/g09/VDZ/O2.inp new file mode 100644 index 0000000..d43c5b8 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/O2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/Ref/Molecules/g09/VDZ/O2.out b/Ref/Molecules/g09/VDZ/O2.out new file mode 100644 index 0000000..aa01257 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/O2.out @@ -0,0 +1,1230 @@ + Entering Gaussian System, Link 0=g09 + Input=O2.inp + Output=O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40002.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40003. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:23 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + O 1 r + Variables: + r 1.20639 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 16 + AtmWgt= 15.9949146 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.206391 + --------------------------------------------------------------------- + Stoichiometry O2(3) + Framework group D*H[C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.603195 + 2 8 0 0.000000 0.000000 -0.603195 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 + Leave Link 202 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 44 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + There are 8 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 3 symmetry adapted cartesian basis functions of B2G symmetry. + There are 3 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 8 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 7 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 3 symmetry adapted basis functions of B2G symmetry. + There are 3 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 7 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 28.0732783428 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 2.74D-02 NBF= 7 1 3 3 1 7 3 3 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 + Leave Link 302 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -149.552084421032 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942173. + IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 + LenX= 33507269 LenY= 33505928 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -149.594113563352 + DIIS: error= 6.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -149.594113563352 IErMin= 1 ErrMin= 6.14D-02 + ErrMax= 6.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-02 BMatP= 5.15D-02 + IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.603 Goal= None Shift= 0.000 + GapD= 0.603 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.70D-03 MaxDP=1.70D-02 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -149.608045587045 Delta-E= -0.013932023694 Rises=F Damp=F + DIIS: error= 3.94D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -149.608045587045 IErMin= 2 ErrMin= 3.94D-03 + ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 5.15D-02 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02 + Coeff-Com: -0.754D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.724D-02 0.101D+01 + Gap= 0.593 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=5.25D-03 DE=-1.39D-02 OVMax= 3.02D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -149.608288519624 Delta-E= -0.000242932579 Rises=F Damp=F + DIIS: error= 7.00D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -149.608288519624 IErMin= 3 ErrMin= 7.00D-04 + ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 4.83D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 + Coeff-Com: -0.105D-01 0.665D-01 0.944D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.660D-01 0.944D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=1.01D-03 DE=-2.43D-04 OVMax= 8.86D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -149.608298345547 Delta-E= -0.000009825922 Rises=F Damp=F + DIIS: error= 1.77D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -149.608298345547 IErMin= 4 ErrMin= 1.77D-04 + ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.73D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 + Coeff-Com: -0.467D-03-0.922D-02 0.714D-01 0.938D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.466D-03-0.920D-02 0.713D-01 0.938D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=2.70D-04 DE=-9.83D-06 OVMax= 2.29D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -149.608298893581 Delta-E= -0.000000548034 Rises=F Damp=F + DIIS: error= 5.27D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -149.608298893581 IErMin= 5 ErrMin= 5.27D-05 + ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 7.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00 + Coeff: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=7.40D-06 MaxDP=6.81D-05 DE=-5.48D-07 OVMax= 6.02D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -149.608298929976 Delta-E= -0.000000036394 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -149.608298929976 IErMin= 6 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01 + Coeff: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=6.66D-07 MaxDP=5.30D-06 DE=-3.64D-08 OVMax= 4.92D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -149.608298930152 Delta-E= -0.000000000176 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -149.608298930152 IErMin= 7 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 1.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00 + Coeff-Com: 0.114D+01 + Coeff: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00 + Coeff: 0.114D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=3.04D-08 MaxDP=2.53D-07 DE=-1.76D-10 OVMax= 3.17D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -149.608298930153 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.02D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -149.608298930153 IErMin= 8 ErrMin= 2.02D-08 + ErrMax= 2.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 5.36D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01 + Coeff-Com: -0.316D+00 0.129D+01 + Coeff: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01 + Coeff: -0.316D+00 0.129D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=3.85D-09 MaxDP=2.94D-08 DE=-7.96D-13 OVMax= 5.00D-08 + + SCF Done: E(ROHF) = -149.608298930 A.U. after 8 cycles + NFock= 8 Conv=0.39D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 1.494873862265D+02 PE=-4.111141453137D+02 EE= 8.394518181430D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.92D-05 + Largest core mixing into a valence orbital is 2.93D-05 + Largest valence mixing into a core orbital is 8.77D-05 + Largest core mixing into a valence orbital is 5.77D-05 + Range of M.O.s used for correlation: 3 28 + NBasis= 28 NAE= 9 NBE= 7 NFC= 2 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.1205509756D-01 + Leave Link 801 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33371638 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 51324 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 51324 + LnScr1= 720896 LExtra= 0 Total= 1506775 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33371638 + LASXX= 4769 LTotXX= 4769 LenRXX= 7869 + LTotAB= 3100 MaxLAS= 36660 LenRXY= 0 + NonZer= 12638 LenScr= 720896 LnRSAI= 36660 + LnScr1= 720896 LExtra= 0 Total= 1486321 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1025237147D-01 E2= -0.4635245837D-01 + alpha-beta T2 = 0.6704989294D-01 E2= -0.2522207900D+00 + beta-beta T2 = 0.2884457602D-01 E2= -0.6792479572D-01 + ANorm= 0.1054564733D+01 + E2 = -0.3785531417D+00 EUMP2 = -0.14998685207183D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.14960829893D+03 E(PMP2)= -0.14998685207D+03 + Leave Link 804 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.14466152D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2401565D-02 conv= 1.00D-05. + RLE energy= -0.3732179295 + E3= 0.19755327D-01 EROMP3= -0.14996709675D+03 + E4(SDQ)= -0.10673320D-01 ROMP4(SDQ)= -0.14997777007D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37313169 E(Corr)= -149.98143062 + NORM(A)= 0.10524466D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.5541656D-01 conv= 1.00D-05. + RLE energy= -0.3683832428 + DE(Corr)= -0.35289091 E(CORR)= -149.96118984 Delta= 2.02D-02 + NORM(A)= 0.10503344D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.4110054D-01 conv= 1.00D-05. + RLE energy= -0.3679382064 + DE(Corr)= -0.35620183 E(CORR)= -149.96450076 Delta=-3.31D-03 + NORM(A)= 0.10499738D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5748980D-01 conv= 1.00D-05. + RLE energy= -0.3661560450 + DE(Corr)= -0.36163512 E(CORR)= -149.96993405 Delta=-5.43D-03 + NORM(A)= 0.10502562D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6982300D-02 conv= 1.00D-05. + RLE energy= -0.3666791888 + DE(Corr)= -0.36696643 E(CORR)= -149.97526536 Delta=-5.33D-03 + NORM(A)= 0.10504198D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.4561770D-03 conv= 1.00D-05. + RLE energy= -0.3665238324 + DE(Corr)= -0.36634648 E(CORR)= -149.97464541 Delta= 6.20D-04 + NORM(A)= 0.10504227D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.1049474D-04 conv= 1.00D-05. + RLE energy= -0.3665370185 + DE(Corr)= -0.36654107 E(CORR)= -149.97484000 Delta=-1.95D-04 + NORM(A)= 0.10504295D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4463241D-04 conv= 1.00D-05. + RLE energy= -0.3665385073 + DE(Corr)= -0.36653843 E(CORR)= -149.97483736 Delta= 2.64D-06 + NORM(A)= 0.10504303D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.8062037D-05 conv= 1.00D-05. + RLE energy= -0.3665381666 + DE(Corr)= -0.36653813 E(CORR)= -149.97483706 Delta= 2.97D-07 + NORM(A)= 0.10504303D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.1453131D-05 conv= 1.00D-05. + RLE energy= -0.3665383223 + DE(Corr)= -0.36653823 E(CORR)= -149.97483716 Delta=-9.36D-08 + NORM(A)= 0.10504304D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.2973118D-06 conv= 1.00D-05. + RLE energy= -0.3665382441 + DE(Corr)= -0.36653825 E(CORR)= -149.97483718 Delta=-2.12D-08 + NORM(A)= 0.10504304D+01 + CI/CC converged in 11 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 3.30D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BBBB 7 6 8 9 0.103577D+00 + Largest amplitude= 1.04D-01 + Time for triples= 7.08 seconds. + T4(CCSD)= -0.10347146D-01 + T5(CCSD)= -0.10527081D-03 + CCSD(T)= -0.14998528959D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947 + Alpha occ. eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 + Alpha virt. eigenvalues -- 0.43269 1.06124 1.06124 1.06590 1.14310 + Alpha virt. eigenvalues -- 1.17090 1.17090 1.31072 1.95067 2.36561 + Alpha virt. eigenvalues -- 2.36561 2.62965 2.62965 2.94255 2.94255 + Alpha virt. eigenvalues -- 3.15122 3.64568 3.64568 4.17148 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947 + 1 1 O 1S 0.70515 0.70520 -0.15086 -0.15867 -0.05519 + 2 2S 0.01020 0.01045 0.33477 0.36189 0.10189 + 3 3S -0.00175 -0.00401 0.26621 0.45427 0.26774 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00122 -0.00128 -0.16310 0.14031 0.46328 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00056 0.00149 -0.04458 0.05329 0.24216 + 10 6D 0 -0.00028 0.00037 0.02634 -0.01044 -0.03153 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.70515 -0.70520 -0.15086 0.15867 -0.05519 + 16 2S 0.01020 -0.01045 0.33477 -0.36189 0.10189 + 17 3S -0.00175 0.00401 0.26621 -0.45427 0.26774 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00122 -0.00128 0.16310 0.14031 -0.46328 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ -0.00056 0.00149 0.04458 0.05329 -0.24216 + 24 6D 0 -0.00028 -0.00037 0.02634 0.01044 -0.03153 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 0.43269 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09855 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.18714 + 3 3S 0.00000 0.00000 0.00000 0.00000 1.23244 + 4 4PX 0.44542 0.00000 0.00000 0.53356 0.00000 + 5 4PY 0.00000 0.44542 0.53356 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218 + 7 5PX 0.28352 0.00000 0.00000 0.39652 0.00000 + 8 5PY 0.00000 0.28352 0.39652 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01592 + 11 6D+1 -0.03313 0.00000 0.00000 0.00501 0.00000 + 12 6D-1 0.00000 -0.03313 0.00501 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09855 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.18714 + 17 3S 0.00000 0.00000 0.00000 0.00000 -1.23244 + 18 4PX 0.44542 0.00000 0.00000 -0.53356 0.00000 + 19 4PY 0.00000 0.44542 -0.53356 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218 + 21 5PX 0.28352 0.00000 0.00000 -0.39652 0.00000 + 22 5PY 0.00000 0.28352 -0.39652 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.01592 + 25 6D+1 0.03313 0.00000 0.00000 0.00501 0.00000 + 26 6D-1 0.00000 0.03313 0.00501 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 1.06124 1.06124 1.06590 1.14310 1.17090 + 1 1 O 1S 0.02129 0.00000 0.00000 0.02570 0.00000 + 2 2S -0.03651 0.00000 0.00000 -0.09434 0.00000 + 3 3S -0.98764 0.00000 0.00000 0.31057 0.00000 + 4 4PX 0.00000 0.00000 0.67898 0.00000 -0.63356 + 5 4PY 0.00000 0.67898 0.00000 0.00000 0.00000 + 6 4PZ -0.70021 0.00000 0.00000 -0.58771 0.00000 + 7 5PX 0.00000 0.00000 -0.62328 0.00000 1.05983 + 8 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000 + 9 5PZ 1.33502 0.00000 0.00000 0.81825 0.00000 + 10 6D 0 -0.09342 0.00000 0.00000 0.10187 0.00000 + 11 6D+1 0.00000 0.00000 -0.04165 0.00000 0.00959 + 12 6D-1 0.00000 -0.04165 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.02129 0.00000 0.00000 0.02570 0.00000 + 16 2S 0.03651 0.00000 0.00000 -0.09434 0.00000 + 17 3S 0.98764 0.00000 0.00000 0.31057 0.00000 + 18 4PX 0.00000 0.00000 0.67898 0.00000 0.63356 + 19 4PY 0.00000 0.67898 0.00000 0.00000 0.00000 + 20 4PZ -0.70021 0.00000 0.00000 0.58771 0.00000 + 21 5PX 0.00000 0.00000 -0.62328 0.00000 -1.05983 + 22 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000 + 23 5PZ 1.33502 0.00000 0.00000 -0.81825 0.00000 + 24 6D 0 0.09342 0.00000 0.00000 0.10187 0.00000 + 25 6D+1 0.00000 0.00000 0.04165 0.00000 0.00959 + 26 6D-1 0.00000 0.04165 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 1.17090 1.31072 1.95067 2.36561 2.36561 + 1 1 O 1S 0.00000 -0.04345 -0.00764 0.00000 0.00000 + 2 2S 0.00000 1.09152 -1.39157 0.00000 0.00000 + 3 3S 0.00000 -0.91580 3.29974 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.09587 0.00000 + 5 4PY -0.63356 0.00000 0.00000 0.00000 0.09587 + 6 4PZ 0.00000 -0.00964 0.04536 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.02991 0.00000 + 8 5PY 1.05983 0.00000 0.00000 0.00000 0.02991 + 9 5PZ 0.00000 0.08018 -1.55510 0.00000 0.00000 + 10 6D 0 0.00000 0.12492 -0.00838 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.63826 0.00000 + 12 6D-1 0.00959 0.00000 0.00000 0.00000 0.63826 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 -0.04345 0.00764 0.00000 0.00000 + 16 2S 0.00000 1.09152 1.39157 0.00000 0.00000 + 17 3S 0.00000 -0.91580 -3.29974 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.09587 0.00000 + 19 4PY 0.63356 0.00000 0.00000 0.00000 0.09587 + 20 4PZ 0.00000 0.00964 0.04536 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.02991 0.00000 + 22 5PY -1.05983 0.00000 0.00000 0.00000 0.02991 + 23 5PZ 0.00000 -0.08018 -1.55510 0.00000 0.00000 + 24 6D 0 0.00000 0.12492 0.00838 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 -0.63826 0.00000 + 26 6D-1 0.00959 0.00000 0.00000 0.00000 -0.63826 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 2.62965 2.62965 2.94255 2.94255 3.15122 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.42874 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.19112 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.34985 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30250 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.69139 0.00000 0.72395 0.00000 0.00000 + 14 6D-2 0.00000 0.69139 0.00000 0.72395 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.42874 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.19112 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.34985 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.30250 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.69139 0.00000 -0.72395 0.00000 0.00000 + 28 6D-2 0.00000 0.69139 0.00000 -0.72395 0.00000 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 3.64568 3.64568 4.17148 + 1 1 O 1S 0.00000 0.00000 -0.07399 + 2 2S 0.00000 0.00000 -0.34575 + 3 3S 0.00000 0.00000 2.08360 + 4 4PX 0.00778 0.00000 0.00000 + 5 4PY 0.00000 0.00778 0.00000 + 6 4PZ 0.00000 0.00000 -0.35451 + 7 5PX -0.27683 0.00000 0.00000 + 8 5PY 0.00000 -0.27683 0.00000 + 9 5PZ 0.00000 0.00000 -1.22218 + 10 6D 0 0.00000 0.00000 1.03591 + 11 6D+1 0.83703 0.00000 0.00000 + 12 6D-1 0.00000 0.83703 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.07399 + 16 2S 0.00000 0.00000 0.34575 + 17 3S 0.00000 0.00000 -2.08360 + 18 4PX -0.00778 0.00000 0.00000 + 19 4PY 0.00000 -0.00778 0.00000 + 20 4PZ 0.00000 0.00000 -0.35451 + 21 5PX 0.27683 0.00000 0.00000 + 22 5PY 0.00000 0.27683 0.00000 + 23 5PZ 0.00000 0.00000 -1.22218 + 24 6D 0 0.00000 0.00000 -1.03591 + 25 6D+1 0.83703 0.00000 0.00000 + 26 6D-1 0.00000 0.83703 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04553 + 2 2S -0.09898 0.25363 + 3 3S -0.13107 0.28073 0.34893 + 4 4PX 0.00000 0.00000 0.00000 0.48309 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.48309 + 6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.33785 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.33785 + 9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000 + 10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01208 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01208 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000 + 16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000 + 17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 -0.08629 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08629 + 20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 -0.08528 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.08528 + 23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000 + 24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01743 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01743 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26092 + 7 5PX 0.00000 0.23761 + 8 5PY 0.00000 0.00000 0.23761 + 9 5PZ 0.12693 0.00000 0.00000 0.06347 + 10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180 + 11 6D+1 0.00000 -0.00741 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00741 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434 + 16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937 + 17 3S 0.01688 0.00000 0.00000 0.02877 0.00331 + 18 4PX 0.00000 -0.08528 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 -0.08528 0.00000 0.00000 + 20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744 + 21 5PX 0.00000 -0.07684 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 -0.07684 0.00000 0.00000 + 23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825 + 24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158 + 25 6D+1 0.00000 0.01138 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.01138 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00112 + 12 6D-1 0.00000 0.00112 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107 + 18 4PX -0.01743 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01743 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499 + 21 5PX -0.01138 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.01138 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051 + 25 6D+1 -0.00107 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00107 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.25363 + 17 3S 0.28073 0.34893 + 18 4PX 0.00000 0.00000 0.48309 + 19 4PY 0.00000 0.00000 0.00000 0.48309 + 20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092 + 21 5PX 0.00000 0.00000 0.33785 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.33785 0.00000 + 23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693 + 24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037 + 25 6D+1 0.00000 0.00000 0.01208 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01208 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.23761 + 22 5PY 0.00000 0.23761 + 23 5PZ 0.00000 0.00000 0.06347 + 24 6D 0 0.00000 0.00000 0.00937 0.00180 + 25 6D+1 0.00741 0.00000 0.00000 0.00000 0.00112 + 26 6D-1 0.00000 0.00741 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00112 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04553 + 2 2S -0.09898 0.25363 + 3 3S -0.13107 0.28073 0.34893 + 4 4PX 0.00000 0.00000 0.00000 0.19840 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19840 + 6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.12629 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.12629 + 9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000 + 10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01476 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01476 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000 + 16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000 + 17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.19840 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.19840 + 20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.12629 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.12629 + 23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000 + 24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.01476 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01476 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.26092 + 7 5PX 0.00000 0.08039 + 8 5PY 0.00000 0.00000 0.08039 + 9 5PZ 0.12693 0.00000 0.00000 0.06347 + 10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180 + 11 6D+1 0.00000 -0.00939 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00939 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434 + 16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937 + 17 3S 0.01688 0.00000 0.00000 0.02877 0.00331 + 18 4PX 0.00000 0.12629 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.12629 0.00000 0.00000 + 20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744 + 21 5PX 0.00000 0.08039 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.08039 0.00000 0.00000 + 23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825 + 24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158 + 25 6D+1 0.00000 0.00939 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00939 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00110 + 12 6D-1 0.00000 0.00110 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107 + 18 4PX -0.01476 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 -0.01476 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499 + 21 5PX -0.00939 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 -0.00939 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051 + 25 6D+1 -0.00110 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 -0.00110 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.25363 + 17 3S 0.28073 0.34893 + 18 4PX 0.00000 0.00000 0.19840 + 19 4PY 0.00000 0.00000 0.00000 0.19840 + 20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092 + 21 5PX 0.00000 0.00000 0.12629 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.12629 0.00000 + 23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693 + 24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037 + 25 6D+1 0.00000 0.00000 0.01476 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.01476 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.08039 + 22 5PY 0.00000 0.08039 + 23 5PZ 0.00000 0.00000 0.06347 + 24 6D 0 0.00000 0.00000 0.00937 0.00180 + 25 6D+1 0.00939 0.00000 0.00000 0.00000 0.00110 + 26 6D-1 0.00000 0.00939 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00110 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09105 + 2 2S -0.04458 0.50726 + 3 3S -0.04819 0.44480 0.69786 + 4 4PX 0.00000 0.00000 0.00000 0.68148 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.68148 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.23266 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23266 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00001 0.00152 0.00000 0.00000 + 16 2S 0.00001 -0.00143 -0.02306 0.00000 0.00000 + 17 3S 0.00152 -0.02306 -0.05819 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00454 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00454 + 20 4PZ -0.00044 0.01549 -0.00655 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00647 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00647 + 23 5PZ -0.00023 0.00892 -0.03401 0.00000 0.00000 + 24 6D 0 -0.00019 0.00349 0.00080 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00333 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00333 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.52184 + 7 5PX 0.00000 0.31800 + 8 5PY 0.00000 0.00000 0.31800 + 9 5PZ 0.12725 0.00000 0.00000 0.12694 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00359 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S -0.00044 0.00000 0.00000 -0.00023 -0.00019 + 16 2S 0.01549 0.00000 0.00000 0.00892 0.00349 + 17 3S -0.00655 0.00000 0.00000 -0.03401 0.00080 + 18 4PX 0.00000 0.00647 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00647 0.00000 0.00000 + 20 4PZ 0.08562 0.00000 0.00000 0.04620 0.00843 + 21 5PX 0.00000 0.00173 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00173 0.00000 0.00000 + 23 5PZ 0.04620 0.00000 0.00000 0.02435 0.00049 + 24 6D 0 0.00843 0.00000 0.00000 0.00049 0.00079 + 25 6D+1 0.00000 0.00329 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00329 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00222 + 12 6D-1 0.00000 0.00222 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09105 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04458 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04819 + 18 4PX 0.00333 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00333 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00329 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00329 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00051 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00051 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.50726 + 17 3S 0.44480 0.69786 + 18 4PX 0.00000 0.00000 0.68148 + 19 4PY 0.00000 0.00000 0.00000 0.68148 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52184 + 21 5PX 0.00000 0.00000 0.23266 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.23266 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.12725 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.31800 + 22 5PY 0.00000 0.31800 + 23 5PZ 0.00000 0.00000 0.12694 + 24 6D 0 0.00000 0.00000 0.00000 0.00359 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00222 + 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 6D-1 0.00222 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99895 0.99948 0.99948 0.00000 + 2 2S 0.91091 0.45546 0.45546 0.00000 + 3 3S 0.97499 0.48750 0.48750 0.00000 + 4 4PX 0.92848 0.63728 0.29120 0.34608 + 5 4PY 0.92848 0.63728 0.29120 0.34608 + 6 4PZ 0.79784 0.39892 0.39892 0.00000 + 7 5PX 0.56216 0.35773 0.20442 0.15331 + 8 5PY 0.56216 0.35773 0.20442 0.15331 + 9 5PZ 0.29991 0.14995 0.14995 0.00000 + 10 6D 0 0.01739 0.00870 0.00870 0.00000 + 11 6D+1 0.00936 0.00498 0.00437 0.00061 + 12 6D-1 0.00936 0.00498 0.00437 0.00061 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 O 1S 1.99895 0.99948 0.99948 0.00000 + 16 2S 0.91091 0.45546 0.45546 0.00000 + 17 3S 0.97499 0.48750 0.48750 0.00000 + 18 4PX 0.92848 0.63728 0.29120 0.34608 + 19 4PY 0.92848 0.63728 0.29120 0.34608 + 20 4PZ 0.79784 0.39892 0.39892 0.00000 + 21 5PX 0.56216 0.35773 0.20442 0.15331 + 22 5PY 0.56216 0.35773 0.20442 0.15331 + 23 5PZ 0.29991 0.14995 0.14995 0.00000 + 24 6D 0 0.01739 0.00870 0.00870 0.00000 + 25 6D+1 0.00936 0.00498 0.00437 0.00061 + 26 6D-1 0.00936 0.00498 0.00437 0.00061 + 27 6D+2 0.00000 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.841176 0.158824 + 2 O 0.158824 7.841176 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 1.308093 -0.308093 + 2 O -0.308093 1.308093 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Electronic spatial extent (au): = 43.2286 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.8591 YY= -9.8591 ZZ= -10.4638 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2016 YY= 0.2016 ZZ= -0.4031 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.4370 YYYY= -6.4370 ZZZZ= -27.6700 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.1457 XXZZ= -5.8868 YYZZ= -5.8868 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.807327834277D+01 E-N=-4.111141453066D+02 KE= 1.494873862265D+02 + Symmetry AG KE= 6.960437708689D+01 + Symmetry B1G KE= 1.128953070779D-34 + Symmetry B2G KE= 3.010041336882D+00 + Symmetry B3G KE= 3.010041336882D+00 + Symmetry AU KE= 2.665966052776D-34 + Symmetry B1U KE= 6.504037273167D+01 + Symmetry B2U KE= 4.411276867077D+00 + Symmetry B3U KE= 4.411276867077D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -20.747809 29.212930 + 2 (SGU)--O -20.747227 29.215782 + 3 (SGG)--O -1.709652 2.893168 + 4 (SGU)--O -1.187977 3.304404 + 5 (SGG)--O -0.819472 2.696090 + 6 (PIU)--O -0.819472 2.205638 + 7 (PIU)--O -0.763504 2.205638 + 8 (PIG)--O -0.528107 3.010041 + 9 (PIG)--O -0.528107 3.010041 + 10 (SGU)--V 0.432687 3.285134 + 11 (SGU)--V 1.061244 4.051624 + 12 (PIU)--V 1.061244 3.589593 + 13 (PIU)--V 1.065901 3.589593 + 14 (SGG)--V 1.143097 2.977435 + 15 (PIG)--V 1.170904 3.255179 + 16 (PIG)--V 1.170904 3.255179 + 17 (SGG)--V 1.310724 3.716559 + 18 (SGU)--V 1.950672 4.031173 + 19 (PIU)--V 2.365614 3.812913 + 20 (PIU)--V 2.365614 3.812913 + 21 (DLTG)--V 2.629646 3.987065 + 22 (DLTG)--V 2.629646 3.987065 + 23 (DLTU)--V 2.942547 4.323403 + 24 (DLTU)--V 2.942547 4.323403 + 25 (SGG)--V 3.151217 5.242794 + 26 (PIG)--V 3.645679 5.088533 + 27 (PIG)--V 3.645679 5.088533 + 28 (SGU)--V 4.171476 6.158103 + Total kinetic energy from orbitals= 1.555074689002D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.062607 1.062607 -2.125213 + 2 Atom 1.062607 1.062607 -2.125213 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000 + 1 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000 + Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000 + + Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000 + 2 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000 + Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O2(3)\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\O,1,1.20639068\\Ver + sion=ES64L-G09RevD.01\State=3-SGG\HF=-149.6082989\MP2=-149.9868521\MP3 + =-149.9670967\PUHF=-149.6082989\PMP2-0=-149.9868521\MP4SDQ=-149.977770 + 1\CCSD=-149.9748372\CCSD(T)=-149.9852896\RMSD=3.851e-09\PG=D*H [C*(O1. + O1)]\\@ + + + You never know when you're making a memory. + -- Rickie Lee Jones + Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:03:50 2019. diff --git a/Ref/Molecules/g09/VDZ/O2.xyz b/Ref/Molecules/g09/VDZ/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/Ref/Molecules/g09/VDZ/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/Ref/Molecules/g09/VDZ/OH.inp b/Ref/Molecules/g09/VDZ/OH.inp new file mode 100644 index 0000000..648c762 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/OH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/Ref/Molecules/g09/VDZ/OH.out b/Ref/Molecules/g09/VDZ/OH.out new file mode 100644 index 0000000..321ce0a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/OH.out @@ -0,0 +1,952 @@ + Entering Gaussian System, Link 0=g09 + Input=OH.inp + Output=OH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40004.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40005. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:03:50 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + O + H 1 ROH + Variables: + ROH 0.97613 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 1 + AtmWgt= 15.9949146 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 8.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.976133 + --------------------------------------------------------------------- + Stoichiometry HO(2) + Framework group C*V[C*(HO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.108459 + 2 1 0 0.000000 0.000000 -0.867674 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 + Leave Link 202 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 27 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.204958291676 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.204958291676 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.204958291676 + 0.1185000000D+01 0.1000000000D+01 + Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.639666333411 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.639666333411 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.639666333411 + 0.7270000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of A1 symmetry. + There are 1 symmetry adapted cartesian basis functions of A2 symmetry. + There are 4 symmetry adapted cartesian basis functions of B1 symmetry. + There are 4 symmetry adapted cartesian basis functions of B2 symmetry. + There are 10 symmetry adapted basis functions of A1 symmetry. + There are 1 symmetry adapted basis functions of A2 symmetry. + There are 4 symmetry adapted basis functions of B1 symmetry. + There are 4 symmetry adapted basis functions of B2 symmetry. + 19 basis functions, 40 primitive gaussians, 20 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 4.3369257307 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 19 RedAO= T EigKep= 1.04D-01 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -75.3343739230833 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + Leave Link 401 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738. + IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 + LenX= 33522678 LenY= 33521796 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.3725697095021 + DIIS: error= 3.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.3725697095021 IErMin= 1 ErrMin= 3.50D-02 + ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 3.39D-02 + IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.315 Goal= None Shift= 0.000 + GapD= 0.315 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.24D-03 MaxDP=6.31D-02 OVMax= 5.70D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -75.3813450578011 Delta-E= -0.008775348299 Rises=F Damp=T + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.3813450578011 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.39D-02 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: -0.516D+00 0.152D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.412D+00 0.141D+01 + Gap= 0.341 Goal= None Shift= 0.000 + RMSDP=2.05D-03 MaxDP=2.10D-02 DE=-8.78D-03 OVMax= 3.14D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -75.3896715877360 Delta-E= -0.008326529935 Rises=F Damp=F + DIIS: error= 2.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -75.3896715877360 IErMin= 3 ErrMin= 2.08D-03 + ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 7.01D-03 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 + Coeff-Com: -0.105D+00 0.149D+00 0.956D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.102D+00 0.146D+00 0.957D+00 + Gap= 0.339 Goal= None Shift= 0.000 + RMSDP=4.29D-04 MaxDP=4.79D-03 DE=-8.33D-03 OVMax= 5.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -75.3898043036971 Delta-E= -0.000132715961 Rises=F Damp=F + DIIS: error= 4.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -75.3898043036971 IErMin= 4 ErrMin= 4.22D-04 + ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 1.42D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 + Coeff-Com: 0.325D-01-0.541D-01-0.229D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.324D-01-0.538D-01-0.228D+00 0.125D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.30D-04 MaxDP=8.97D-04 DE=-1.33D-04 OVMax= 1.46D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -75.3898111150727 Delta-E= -0.000006811376 Rises=F Damp=F + DIIS: error= 9.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -75.3898111150727 IErMin= 5 ErrMin= 9.21D-05 + ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01 + Coeff: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=3.13D-05 MaxDP=1.97D-04 DE=-6.81D-06 OVMax= 3.68D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -75.3898114664798 Delta-E= -0.000000351407 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -75.3898114664798 IErMin= 6 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01 + Coeff: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=9.90D-06 MaxDP=6.75D-05 DE=-3.51D-07 OVMax= 9.79D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -75.3898114895522 Delta-E= -0.000000023072 Rises=F Damp=F + DIIS: error= 2.10D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -75.3898114895522 IErMin= 7 ErrMin= 2.10D-06 + ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01 + Coeff: 0.108D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=7.42D-07 MaxDP=5.86D-06 DE=-2.31D-08 OVMax= 7.38D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -75.3898114897128 Delta-E= -0.000000000161 Rises=F Damp=F + DIIS: error= 3.54D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -75.3898114897128 IErMin= 8 ErrMin= 3.54D-07 + ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02 + Coeff-Com: -0.172D+00 0.118D+01 + Coeff: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02 + Coeff: -0.172D+00 0.118D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=9.73D-08 MaxDP=7.91D-07 DE=-1.61D-10 OVMax= 8.35D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -75.3898114897148 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.82D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -75.3898114897148 IErMin= 9 ErrMin= 2.82D-08 + ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-15 BMatP= 1.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02 + Coeff-Com: 0.125D-01-0.166D+00 0.115D+01 + Coeff: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02 + Coeff: 0.125D-01-0.166D+00 0.115D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.05D-08 MaxDP=7.45D-08 DE=-2.02D-12 OVMax= 9.28D-08 + + Cycle 10 Pass 1 IDiag 1: + E= -75.3898114897148 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.70D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -75.3898114897148 IErMin=10 ErrMin= 5.70D-09 + ErrMax= 5.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-16 BMatP= 8.92D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05 + Coeff-Com: -0.144D-02 0.154D-01-0.169D+00 0.115D+01 + Coeff: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05 + Coeff: -0.144D-02 0.154D-01-0.169D+00 0.115D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.19D-09 MaxDP=1.51D-08 DE=-1.42D-14 OVMax= 1.19D-08 + + SCF Done: E(ROHF) = -75.3898114897 A.U. after 10 cycles + NFock= 10 Conv=0.12D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.536179880550D+01 PE=-1.880515457648D+02 EE= 3.296300973892D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.49D-05 + Largest core mixing into a valence orbital is 1.50D-05 + Largest valence mixing into a core orbital is 7.37D-05 + Largest core mixing into a valence orbital is 3.01D-05 + Range of M.O.s used for correlation: 2 19 + NBasis= 19 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 18 NOA= 4 NOB= 3 NVA= 14 NVB= 15 + Singles contribution to E2= -0.2699170568D-02 + Leave Link 801 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33384142 + LASXX= 2427 LTotXX= 2427 LenRXX= 2427 + LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120 + NonZer= 16848 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738443 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 33384142 + LASXX= 1930 LTotXX= 1930 LenRXX= 11340 + LTotAB= 1533 MaxLAS= 11340 LenRXY= 1533 + NonZer= 12636 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 733769 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5762176369D-02 E2= -0.2468885669D-01 + alpha-beta T2 = 0.2717165384D-01 E2= -0.1140810223D+00 + beta-beta T2 = 0.2776353104D-02 E2= -0.1165065186D-01 + ANorm= 0.1018114303D+01 + E2 = -0.1531197015D+00 EUMP2 = -0.75542931191178D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.75389811490D+02 E(PMP2)= -0.75542931191D+02 + Leave Link 804 at Tue Mar 26 00:03:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.14126297D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0587478D-02 conv= 1.00D-05. + RLE energy= -0.1515456153 + E3= -0.12528380D-01 EROMP3= -0.75555459571D+02 + E4(SDQ)= -0.15287902D-02 ROMP4(SDQ)= -0.75556988361D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15152849 E(Corr)= -75.541339984 + NORM(A)= 0.10176992D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0397244D-01 conv= 1.00D-05. + RLE energy= -0.1529137069 + DE(Corr)= -0.16387100 E(CORR)= -75.553682485 Delta=-1.23D-02 + NORM(A)= 0.10180209D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.6072685D-02 conv= 1.00D-05. + RLE energy= -0.1588688352 + DE(Corr)= -0.16416267 E(CORR)= -75.553974159 Delta=-2.92D-04 + NORM(A)= 0.10196770D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.8858423D-02 conv= 1.00D-05. + RLE energy= -0.1744473331 + DE(Corr)= -0.16555096 E(CORR)= -75.555362448 Delta=-1.39D-03 + NORM(A)= 0.10255013D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.3431262D-02 conv= 1.00D-05. + RLE energy= -0.1656621689 + DE(Corr)= -0.16930881 E(CORR)= -75.559120295 Delta=-3.76D-03 + NORM(A)= 0.10220351D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3653515D-02 conv= 1.00D-05. + RLE energy= -0.1677463396 + DE(Corr)= -0.16723154 E(CORR)= -75.557043027 Delta= 2.08D-03 + NORM(A)= 0.10228376D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.6428113D-04 conv= 1.00D-05. + RLE energy= -0.1677339128 + DE(Corr)= -0.16773913 E(CORR)= -75.557550623 Delta=-5.08D-04 + NORM(A)= 0.10228297D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6415238D-04 conv= 1.00D-05. + RLE energy= -0.1677340128 + DE(Corr)= -0.16773338 E(CORR)= -75.557544868 Delta= 5.76D-06 + NORM(A)= 0.10228301D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.3654785D-05 conv= 1.00D-05. + RLE energy= -0.1677338441 + DE(Corr)= -0.16773401 E(CORR)= -75.557545501 Delta=-6.33D-07 + NORM(A)= 0.10228300D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2072369D-05 conv= 1.00D-05. + RLE energy= -0.1677337849 + DE(Corr)= -0.16773375 E(CORR)= -75.557545243 Delta= 2.58D-07 + NORM(A)= 0.10228300D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.5511660D-06 conv= 1.00D-05. + RLE energy= -0.1677337530 + DE(Corr)= -0.16773380 E(CORR)= -75.557545287 Delta=-4.34D-08 + NORM(A)= 0.10228300D+01 + CI/CC converged in 11 iterations to DelEn=-4.34D-08 Conv= 1.00D-07 ErrA1= 3.55D-06 Conv= 1.00D-05 + Largest amplitude= 5.29D-02 + Time for triples= 1.52 seconds. + T4(CCSD)= -0.18086788D-02 + T5(CCSD)= 0.38020154D-04 + CCSD(T)= -0.75559315945D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (SG) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + Unable to determine electronic state: partially filled degenerate orbitals. + Alpha occ. eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182 + Alpha virt. eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606 + Alpha virt. eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863 + Alpha virt. eigenvalues -- 2.87865 3.20529 3.26409 3.97112 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182 + 1 1 O 1S 0.99725 -0.21491 -0.06899 0.00000 0.00000 + 2 2S 0.01459 0.46581 0.14728 0.00000 0.00000 + 3 3S -0.00306 0.46097 0.32676 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.65057 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.67774 + 6 4PZ -0.00150 -0.08301 0.52379 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.48728 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.45954 + 9 5PZ 0.00050 -0.00257 0.29894 0.00000 0.00000 + 10 6D 0 0.00026 0.00662 -0.02198 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.01529 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01622 + 13 6D+2 0.00028 0.00133 -0.00009 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00025 0.21358 -0.37684 0.00000 0.00000 + 16 2S 0.00074 0.01391 -0.07333 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.03251 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.02663 + 19 3PZ -0.00076 0.04410 -0.04021 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606 + 1 1 O 1S 0.06906 0.03205 0.00000 0.04868 0.00000 + 2 2S -0.06541 -0.12979 0.00000 -0.23851 0.00000 + 3 3S -0.80695 0.12469 0.00000 -0.46089 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.95463 + 5 4PY 0.00000 0.00000 -0.93568 0.00000 0.00000 + 6 4PZ 0.23538 0.36979 0.00000 -0.71213 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.02021 + 8 5PY 0.00000 0.00000 1.03780 0.00000 0.00000 + 9 5PZ 0.44800 0.23772 0.00000 1.51850 0.00000 + 10 6D 0 -0.01485 0.11336 0.00000 0.00104 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 + 12 6D-1 0.00000 0.00000 0.00005 0.00000 0.00000 + 13 6D+2 0.00188 0.00213 0.00000 0.00275 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.07468 1.27643 0.00000 0.77800 0.00000 + 16 2S 1.40899 -0.87554 0.00000 0.29372 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.05088 + 18 3PY 0.00000 0.00000 0.04292 0.00000 0.00000 + 19 3PZ 0.02769 -0.28922 0.00000 0.36106 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863 + 1 1 O 1S 0.00000 0.00000 0.03595 0.03789 -0.00151 + 2 2S 0.00000 0.00000 -1.66468 -0.46439 0.00475 + 3 3S 0.00000 0.00000 2.46002 -0.53332 0.03208 + 4 4PX 0.00000 0.02937 0.00000 0.00000 0.00000 + 5 4PY 0.02392 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.01247 0.75375 -0.01619 + 7 5PX 0.00000 -0.45912 0.00000 0.00000 0.00000 + 8 5PY -0.44843 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.72151 0.11519 -0.02161 + 10 6D 0 0.00000 0.00000 -0.05170 0.15648 0.01498 + 11 6D+1 0.00000 -0.14865 0.00000 0.00000 0.00000 + 12 6D-1 -0.15052 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 -0.00033 0.01527 0.99978 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 -0.57640 0.47641 -0.03452 + 16 2S 0.00000 0.00000 -0.74840 0.30120 -0.01073 + 17 3PX 0.00000 1.01604 0.00000 0.00000 0.00000 + 18 3PY 1.01562 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 -0.34009 1.27234 -0.03521 + 16 17 18 19 + V V V V + Eigenvalues -- 2.87865 3.20529 3.26409 3.97112 + 1 1 O 1S 0.00000 0.00000 0.00000 0.04328 + 2 2S 0.00000 0.00000 0.00000 0.15928 + 3 3S 0.00000 0.00000 0.00000 -1.50560 + 4 4PX 0.00000 0.00000 0.01690 0.00000 + 5 4PY 0.00000 0.01727 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.39469 + 7 5PX 0.00000 0.00000 -0.20597 0.00000 + 8 5PY 0.00000 -0.20541 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 1.00297 + 10 6D 0 0.00000 0.00000 0.00000 -1.25213 + 11 6D+1 0.00000 0.00000 1.04924 0.00000 + 12 6D-1 0.00000 1.04896 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.01407 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 1.54448 + 16 2S 0.00000 0.00000 0.00000 0.30283 + 17 3PX 0.00000 0.00000 0.52806 0.00000 + 18 3PY 0.00000 0.52989 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 1.07807 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04545 + 2 2S -0.09572 0.23888 + 3 3S -0.12466 0.26281 0.31928 + 4 4PX 0.00000 0.00000 0.00000 0.42324 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933 + 6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31145 + 9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000 + 10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01099 + 13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000 + 16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01805 + 19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.28125 + 7 5PX 0.00000 0.23744 + 8 5PY 0.00000 0.00000 0.21118 + 9 5PZ 0.15680 0.00000 0.00000 0.08937 + 10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053 + 11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00746 0.00000 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970 + 16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170 + 17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.01224 0.00000 0.00000 + 19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118 + 11 12 13 14 15 + 11 6D+1 0.00023 + 12 6D-1 0.00000 0.00026 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762 + 16 2S 0.00000 0.00000 0.00003 0.00000 0.03061 + 17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 -0.00043 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457 + 16 17 18 19 + 16 2S 0.00557 + 17 3PX 0.00000 0.00106 + 18 3PY 0.00000 0.00000 0.00071 + 19 3PZ 0.00356 0.00000 0.00000 0.00356 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04545 + 2 2S -0.09572 0.23888 + 3 3S -0.12466 0.26281 0.31928 + 4 4PX 0.00000 0.00000 0.00000 0.42324 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000 + 10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000 + 16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.28125 + 7 5PX 0.00000 0.23744 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.15680 0.00000 0.00000 0.08937 + 10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053 + 11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970 + 16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170 + 17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118 + 11 12 13 14 15 + 11 6D+1 0.00023 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762 + 16 2S 0.00000 0.00000 0.00003 0.00000 0.03061 + 17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457 + 16 17 18 19 + 16 2S 0.00557 + 17 3PX 0.00000 0.00106 + 18 3PY 0.00000 0.00000 0.00000 + 19 3PZ 0.00356 0.00000 0.00000 0.00356 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09089 + 2 2S -0.04311 0.47777 + 3 3S -0.04583 0.41640 0.63855 + 4 4PX 0.00000 0.00000 0.00000 0.84647 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31782 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.15612 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00190 0.02520 -0.02395 0.00000 0.00000 + 16 2S 0.00036 -0.00302 -0.02249 0.00000 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00782 0.00000 + 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00334 + 19 3PZ -0.00146 0.01277 0.00559 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.56250 + 7 5PX 0.00000 0.47489 + 8 5PY 0.00000 0.00000 0.21118 + 9 5PZ 0.15719 0.00000 0.00000 0.17875 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00105 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.11770 0.00000 0.00000 0.14034 0.00439 + 16 2S 0.00844 0.00000 0.00000 0.01735 0.00008 + 17 3PX 0.00000 0.01209 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00467 0.00000 0.00000 + 19 3PZ 0.01875 0.00000 0.00000 0.00332 0.00044 + 11 12 13 14 15 + 11 6D+1 0.00047 + 12 6D-1 0.00000 0.00026 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37524 + 16 2S 0.00000 0.00000 0.00000 0.00000 0.04192 + 17 3PX 0.00030 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 + 16 2S 0.01114 + 17 3PX 0.00000 0.00211 + 18 3PY 0.00000 0.00000 0.00071 + 19 3PZ 0.00000 0.00000 0.00000 0.00712 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99895 0.99947 0.99947 0.00000 + 2 2S 0.88600 0.44300 0.44300 0.00000 + 3 3S 0.96827 0.48413 0.48413 0.00000 + 4 4PX 1.17211 0.58605 0.58605 0.00000 + 5 4PY 0.61878 0.61878 0.00000 0.61878 + 6 4PZ 0.86460 0.43230 0.43230 0.00000 + 7 5PX 0.80479 0.40240 0.40240 0.00000 + 8 5PY 0.37197 0.37197 0.00000 0.37197 + 9 5PZ 0.49695 0.24847 0.24847 0.00000 + 10 6D 0 0.00597 0.00298 0.00298 0.00000 + 11 6D+1 0.00077 0.00039 0.00039 0.00000 + 12 6D-1 0.00040 0.00040 0.00000 0.00040 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.67894 0.33947 0.33947 0.00000 + 16 2S 0.05379 0.02689 0.02689 0.00000 + 17 3PX 0.02233 0.01116 0.01116 0.00000 + 18 3PY 0.00885 0.00885 0.00000 0.00885 + 19 3PZ 0.04654 0.02327 0.02327 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.859291 0.330267 + 2 H 0.330267 0.480176 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.983012 0.008140 + 2 H 0.008140 0.000709 + Mulliken charges and spin densities: + 1 2 + 1 O -0.189558 0.991151 + 2 H 0.189558 0.008849 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + Electronic spatial extent (au): = 14.8317 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.8105 Tot= 1.8105 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.3511 YY= -5.1953 ZZ= -4.3346 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0574 YY= 0.0984 ZZ= 0.9590 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0306 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2634 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1613 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.4148 YYYY= -3.1613 ZZZZ= -4.5053 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2627 XXZZ= -1.7749 YYZZ= -1.5451 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.336925730687D+00 E-N=-1.880515457394D+02 KE= 7.536179880550D+01 + Symmetry A1 KE= 6.813372468962D+01 + Symmetry A2 KE= 4.621591781176D-37 + Symmetry B1 KE= 4.733221253568D+00 + Symmetry B2 KE= 2.494852862319D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.624945 29.213162 + 2 O -1.363625 2.775875 + 3 O -0.664585 2.077825 + 4 O -0.629747 2.366611 + 5 O -0.541819 2.494853 + 6 V 0.184338 0.789868 + 7 V 0.783882 2.215136 + 8 V 1.104200 3.459063 + 9 V 1.151123 2.820798 + 10 V 1.166060 3.588628 + 11 V 1.511076 2.018399 + 12 V 1.531372 2.016075 + 13 V 1.641543 3.782153 + 14 V 2.366387 4.264500 + 15 V 2.878634 4.147923 + 16 V 2.878649 4.147500 + 17 V 3.205288 4.439506 + 18 V 3.264086 4.440508 + 19 V 3.971124 5.562593 + Total kinetic energy from orbitals= 7.785665166782D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.847184 3.689331 -1.842147 + 2 Atom -0.117396 -0.031824 0.149220 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.8472 133.661 47.694 44.585 1.0000 0.0000 0.0000 + 1 O(17) Bbb -1.8421 133.296 47.563 44.463 0.0000 0.0000 1.0000 + Bcc 3.6893 -266.957 -95.257 -89.047 0.0000 1.0000 0.0000 + + Baa -0.1174 -62.637 -22.350 -20.893 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0318 -16.980 -6.059 -5.664 0.0000 1.0000 0.0000 + Bcc 0.1492 79.617 28.409 26.557 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1O1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\V + ersion=ES64L-G09RevD.01\HF=-75.3898115\MP2=-75.5429312\MP3=-75.5554596 + \PUHF=-75.3898115\PMP2-0=-75.5429312\MP4SDQ=-75.5569884\CCSD=-75.55754 + 53\CCSD(T)=-75.5593159\RMSD=1.195e-09\PG=C*V [C*(H1O1)]\\@ + + + WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A + WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING + CONFUSION, INEFFICIENCY, AND DEMORALIZATION. + -- PETRONIUS ARBITER, 210 B.C. + Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:01 2019. diff --git a/Ref/Molecules/g09/VDZ/OH.xyz b/Ref/Molecules/g09/VDZ/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/Ref/Molecules/g09/VDZ/P2.inp b/Ref/Molecules/g09/VDZ/P2.inp new file mode 100644 index 0000000..37cee7a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/P2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/Ref/Molecules/g09/VDZ/P2.out b/Ref/Molecules/g09/VDZ/P2.out new file mode 100644 index 0000000..964713d --- /dev/null +++ b/Ref/Molecules/g09/VDZ/P2.out @@ -0,0 +1,1612 @@ + Entering Gaussian System, Link 0=g09 + Input=P2.inp + Output=P2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40006.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40007. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:01 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + P 1 PP + Variables: + PP 1.89532 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 31 31 + AtmWgt= 30.9737634 30.9737634 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 1.1316000 1.1316000 + AtZNuc= 15.0000000 15.0000000 + Leave Link 101 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 15 0 0.000000 0.000000 1.895316 + --------------------------------------------------------------------- + Stoichiometry P2 + Framework group D*H[C*(P.P)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.947658 + 2 15 0 0.000000 0.000000 -0.947658 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 + Leave Link 202 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + Atom P2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 15 alpha electrons 15 beta electrons + nuclear repulsion energy 62.8205847303 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 1.67D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -680.770964461928 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG) + (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 00:04:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112496. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -681.431905902798 + DIIS: error= 4.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -681.431905902798 IErMin= 1 ErrMin= 4.16D-02 + ErrMax= 4.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-02 BMatP= 5.87D-02 + IDIUse=3 WtCom= 5.84D-01 WtEn= 4.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.393 Goal= None Shift= 0.000 + GapD= 0.393 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.58D-03 MaxDP=4.47D-02 OVMax= 6.29D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -681.448575227424 Delta-E= -0.016669324626 Rises=F Damp=T + DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -681.448575227424 IErMin= 2 ErrMin= 2.16D-02 + ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 5.87D-02 + IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 + Coeff-Com: -0.100D+01 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.784D+00 0.178D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.92D-03 MaxDP=1.93D-02 DE=-1.67D-02 OVMax= 1.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -681.465575417768 Delta-E= -0.017000190344 Rises=F Damp=F + DIIS: error= 1.37D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -681.465575417768 IErMin= 3 ErrMin= 1.37D-03 + ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 1.53D-02 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 + Coeff-Com: -0.441D-01 0.661D-01 0.978D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.435D-01 0.652D-01 0.978D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=4.15D-04 MaxDP=4.02D-03 DE=-1.70D-02 OVMax= 5.09D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -681.465683863687 Delta-E= -0.000108445918 Rises=F Damp=F + DIIS: error= 4.08D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -681.465683863687 IErMin= 4 ErrMin= 4.08D-04 + ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 4.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 + Coeff-Com: 0.546D-01-0.104D+00-0.330D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.544D-01-0.104D+00-0.328D+00 0.138D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=1.93D-04 MaxDP=2.32D-03 DE=-1.08D-04 OVMax= 1.92D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -681.465696673068 Delta-E= -0.000012809381 Rises=F Damp=F + DIIS: error= 4.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -681.465696673068 IErMin= 5 ErrMin= 4.21D-05 + ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01 + Coeff: -0.542D-02 0.108D-01 0.208D-01-0.144D+00 0.112D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=9.32D-06 MaxDP=5.61D-05 DE=-1.28D-05 OVMax= 7.06D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -681.465696766019 Delta-E= -0.000000092951 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -681.465696766019 IErMin= 6 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01 + Coeff: 0.683D-03-0.154D-02 0.188D-02 0.156D-01-0.434D+00 0.142D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=2.08D-05 DE=-9.30D-08 OVMax= 1.23D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -681.465696773403 Delta-E= -0.000000007384 Rises=F Damp=F + DIIS: error= 7.68D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -681.465696773403 IErMin= 7 ErrMin= 7.68D-07 + ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.175D-04 0.599D-04-0.609D-03 0.335D-03 0.350D-01-0.185D+00 + Coeff: 0.115D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.84D-07 MaxDP=3.89D-06 DE=-7.38D-09 OVMax= 2.26D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -681.465696773448 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 6.44D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -681.465696773448 IErMin= 8 ErrMin= 6.44D-08 + ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-14 BMatP= 1.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01 + Coeff-Com: -0.170D+00 0.116D+01 + Coeff: 0.371D-05-0.957D-05 0.586D-04-0.791D-04-0.203D-02 0.165D-01 + Coeff: -0.170D+00 0.116D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=4.66D-08 MaxDP=6.13D-07 DE=-4.46D-11 OVMax= 8.35D-08 + + Cycle 9 Pass 1 IDiag 1: + E= -681.465696773447 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.52D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -681.465696773448 IErMin= 9 ErrMin= 4.52D-09 + ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-16 BMatP= 8.71D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03 + Coeff-Com: 0.121D-01-0.138D+00 0.113D+01 + Coeff: 0.209D-06-0.305D-06-0.199D-05 0.109D-04-0.562D-04-0.559D-03 + Coeff: 0.121D-01-0.138D+00 0.113D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.15D-09 MaxDP=2.80D-08 DE= 3.41D-13 OVMax= 1.74D-09 + + SCF Done: E(ROHF) = -681.465696773 A.U. after 9 cycles + NFock= 9 Conv=0.21D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.813544649006D+02 PE=-1.749737458945D+03 EE= 3.240967125407D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.88D-04 + Largest core mixing into a valence orbital is 2.68D-04 + Largest valence mixing into a core orbital is 3.88D-04 + Largest core mixing into a valence orbital is 2.68D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 15 NBE= 15 NFC= 10 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.4168975450D-17 + Leave Link 801 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33342215 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 55510 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1507791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33342215 + LASXX= 4769 LTotXX= 4769 LenRXX= 8489 + LTotAB= 3720 MaxLAS= 55510 LenRXY= 0 + NonZer= 13258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1505791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1949229685D-01 E2= -0.2907005363D-01 + alpha-beta T2 = 0.1100534522D+00 E2= -0.1683586525D+00 + beta-beta T2 = 0.1949229685D-01 E2= -0.2907005363D-01 + ANorm= 0.1071931922D+01 + E2 = -0.2264987597D+00 EUMP2 = -0.68169219553318D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.68146569677D+03 E(PMP2)= -0.68169219553D+03 + Leave Link 804 at Tue Mar 26 00:04:03 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.23802302D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1178027D-01 conv= 1.00D-05. + RLE energy= -0.2174560351 + E3= -0.14383543D-01 EROMP3= -0.68170657908D+03 + E4(SDQ)= -0.32821725D-02 ROMP4(SDQ)= -0.68170986125D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.21708000 E(Corr)= -681.68277677 + NORM(A)= 0.10654460D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3940250D-01 conv= 1.00D-05. + RLE energy= -0.2222512770 + DE(Corr)= -0.23148307 E(CORR)= -681.69717985 Delta=-1.44D-02 + NORM(A)= 0.10679656D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2525214D-01 conv= 1.00D-05. + RLE energy= -0.2311664731 + DE(Corr)= -0.23478150 E(CORR)= -681.70047827 Delta=-3.30D-03 + NORM(A)= 0.10747892D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2590975D-01 conv= 1.00D-05. + RLE energy= -0.2438887548 + DE(Corr)= -0.23764646 E(CORR)= -681.70334324 Delta=-2.86D-03 + NORM(A)= 0.10886822D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6409075D-02 conv= 1.00D-05. + RLE energy= -0.2433395345 + DE(Corr)= -0.24417896 E(CORR)= -681.70987574 Delta=-6.53D-03 + NORM(A)= 0.10884438D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8743911D-02 conv= 1.00D-05. + RLE energy= -0.2442883540 + DE(Corr)= -0.24377423 E(CORR)= -681.70947100 Delta= 4.05D-04 + NORM(A)= 0.10897713D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2741020D-03 conv= 1.00D-05. + RLE energy= -0.2442910392 + DE(Corr)= -0.24429920 E(CORR)= -681.70999598 Delta=-5.25D-04 + NORM(A)= 0.10897768D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6998321D-04 conv= 1.00D-05. + RLE energy= -0.2442937626 + DE(Corr)= -0.24429365 E(CORR)= -681.70999042 Delta= 5.55D-06 + NORM(A)= 0.10897764D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2075827D-04 conv= 1.00D-05. + RLE energy= -0.2442929206 + DE(Corr)= -0.24429300 E(CORR)= -681.70998978 Delta= 6.46D-07 + NORM(A)= 0.10897758D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6656803D-05 conv= 1.00D-05. + RLE energy= -0.2442934369 + DE(Corr)= -0.24429319 E(CORR)= -681.70998996 Delta=-1.82D-07 + NORM(A)= 0.10897762D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.7210117D-06 conv= 1.00D-05. + RLE energy= -0.2442933107 + DE(Corr)= -0.24429332 E(CORR)= -681.70999010 Delta=-1.35D-07 + NORM(A)= 0.10897762D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8749830D-06 conv= 1.00D-05. + RLE energy= -0.2442933829 + DE(Corr)= -0.24429337 E(CORR)= -681.70999014 Delta=-4.50D-08 + NORM(A)= 0.10897763D+01 + CI/CC converged in 12 iterations to DelEn=-4.50D-08 Conv= 1.00D-07 ErrA1= 1.87D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 14 14 16 16 -0.130581D+00 + ABAB 15 15 17 17 -0.130581D+00 + Largest amplitude= 1.31D-01 + Time for triples= 7.72 seconds. + T4(CCSD)= -0.14692598D-01 + T5(CCSD)= 0.69566859D-03 + CCSD(T)= -0.68172398707D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 12.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082 + Alpha occ. eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858 + Alpha occ. eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899 + Alpha virt. eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699 + Alpha virt. eigenvalues -- 0.49699 0.52671 0.58455 0.60062 0.60062 + Alpha virt. eigenvalues -- 0.64324 0.64324 0.65758 0.65758 0.76517 + Alpha virt. eigenvalues -- 0.76517 0.78999 0.98277 1.02702 1.02702 + Alpha virt. eigenvalues -- 1.42650 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -79.97613 -79.97612 -7.51839 -7.51775 -5.41082 + 1 1 P 1S 0.70786 0.70786 -0.19112 -0.19110 -0.00067 + 2 2S -0.00273 -0.00272 0.73096 0.73153 0.00262 + 3 3S 0.00045 0.00053 0.02220 0.02412 -0.00094 + 4 4S -0.00022 -0.00049 -0.00637 -0.01343 -0.00025 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00003 -0.00002 -0.00161 -0.00135 0.70277 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 -0.00005 -0.00061 -0.00163 0.01240 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00001 0.00015 0.00039 0.00381 -0.00123 + 14 8D 0 -0.00003 0.00002 -0.00032 0.00065 -0.00060 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.70786 -0.70786 -0.19112 0.19110 -0.00067 + 20 2S -0.00273 0.00272 0.73096 -0.73153 0.00262 + 21 3S 0.00045 -0.00053 0.02220 -0.02412 -0.00094 + 22 4S -0.00022 0.00049 -0.00637 0.01343 -0.00025 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00003 -0.00002 0.00161 -0.00135 -0.70277 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 -0.00005 0.00061 -0.00163 -0.01240 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00001 0.00015 -0.00039 0.00381 0.00123 + 32 8D 0 -0.00003 -0.00002 -0.00032 -0.00065 -0.00060 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -5.40927 -5.40927 -5.40901 -5.40901 -5.40858 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00040 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00147 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00069 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00012 + 5 5PX 0.00000 0.70312 0.00000 0.70318 0.00000 + 6 5PY 0.70312 0.00000 0.70318 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70370 + 8 6PX 0.00000 0.01269 0.00000 0.01277 0.00000 + 9 6PY 0.01269 0.00000 0.01277 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01218 + 11 7PX 0.00000 -0.00144 0.00000 -0.00195 0.00000 + 12 7PY -0.00144 0.00000 -0.00195 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00053 + 15 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 16 8D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00040 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00147 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00069 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00012 + 23 5PX 0.00000 0.70312 0.00000 -0.70318 0.00000 + 24 5PY 0.70312 0.00000 -0.70318 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70370 + 26 6PX 0.00000 0.01269 0.00000 -0.01277 0.00000 + 27 6PY 0.01269 0.00000 -0.01277 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01218 + 29 7PX 0.00000 -0.00144 0.00000 0.00195 0.00000 + 30 7PY -0.00144 0.00000 0.00195 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00053 + 33 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 + 34 8D-1 0.00000 0.00000 -0.00006 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -0.90319 -0.60477 -0.40449 -0.36899 -0.36899 + 1 1 P 1S 0.05035 0.05028 0.01305 0.00000 0.00000 + 2 2S -0.19473 -0.19191 -0.06244 0.00000 0.00000 + 3 3S 0.33992 0.36295 0.07763 0.00000 0.00000 + 4 4S 0.25533 0.38604 0.29065 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.15834 + 6 5PY 0.00000 0.00000 0.00000 -0.15834 0.00000 + 7 5PZ 0.07083 -0.06586 -0.18247 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.34405 + 9 6PY 0.00000 0.00000 0.00000 0.34405 0.00000 + 10 6PZ -0.12972 0.14673 0.40616 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.34008 + 12 7PY 0.00000 0.00000 0.00000 0.34008 0.00000 + 13 7PZ -0.03845 0.10992 0.29102 0.00000 0.00000 + 14 8D 0 0.04184 -0.01425 -0.04441 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07464 + 16 8D-1 0.00000 0.00000 0.00000 -0.07464 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.05035 -0.05028 0.01305 0.00000 0.00000 + 20 2S -0.19473 0.19191 -0.06244 0.00000 0.00000 + 21 3S 0.33992 -0.36295 0.07763 0.00000 0.00000 + 22 4S 0.25533 -0.38604 0.29065 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.15834 + 24 5PY 0.00000 0.00000 0.00000 -0.15834 0.00000 + 25 5PZ -0.07083 -0.06586 0.18247 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.34405 + 27 6PY 0.00000 0.00000 0.00000 0.34405 0.00000 + 28 6PZ 0.12972 0.14673 -0.40616 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.34008 + 30 7PY 0.00000 0.00000 0.00000 0.34008 0.00000 + 31 7PZ 0.03845 0.10992 -0.29102 0.00000 0.00000 + 32 8D 0 0.04184 0.01425 -0.04441 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.07464 + 34 8D-1 0.00000 0.00000 0.00000 0.07464 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.02976 0.02976 0.22074 0.39096 0.49699 + 1 1 P 1S 0.00000 0.00000 0.02524 0.03537 0.00000 + 2 2S 0.00000 0.00000 -0.14881 0.09904 0.00000 + 3 3S 0.00000 0.00000 0.11057 0.71467 0.00000 + 4 4S 0.00000 0.00000 1.63456 -0.57231 0.00000 + 5 5PX 0.00000 -0.15284 0.00000 0.00000 0.00000 + 6 5PY -0.15284 0.00000 0.00000 0.00000 0.09461 + 7 5PZ 0.00000 0.00000 0.08697 0.06904 0.00000 + 8 6PX 0.00000 0.31974 0.00000 0.00000 0.00000 + 9 6PY 0.31974 0.00000 0.00000 0.00000 -0.42893 + 10 6PZ 0.00000 0.00000 -0.15790 -0.35430 0.00000 + 11 7PX 0.00000 0.64567 0.00000 0.00000 0.00000 + 12 7PY 0.64567 0.00000 0.00000 0.00000 0.49104 + 13 7PZ 0.00000 0.00000 -1.58003 0.54710 0.00000 + 14 8D 0 0.00000 0.00000 -0.06620 0.29639 0.00000 + 15 8D+1 0.00000 0.04830 0.00000 0.00000 0.00000 + 16 8D-1 0.04830 0.00000 0.00000 0.00000 0.50319 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 -0.02524 0.03537 0.00000 + 20 2S 0.00000 0.00000 0.14881 0.09904 0.00000 + 21 3S 0.00000 0.00000 -0.11057 0.71467 0.00000 + 22 4S 0.00000 0.00000 -1.63456 -0.57231 0.00000 + 23 5PX 0.00000 0.15284 0.00000 0.00000 0.00000 + 24 5PY 0.15284 0.00000 0.00000 0.00000 0.09461 + 25 5PZ 0.00000 0.00000 0.08697 -0.06904 0.00000 + 26 6PX 0.00000 -0.31974 0.00000 0.00000 0.00000 + 27 6PY -0.31974 0.00000 0.00000 0.00000 -0.42893 + 28 6PZ 0.00000 0.00000 -0.15790 0.35430 0.00000 + 29 7PX 0.00000 -0.64567 0.00000 0.00000 0.00000 + 30 7PY -0.64567 0.00000 0.00000 0.00000 0.49104 + 31 7PZ 0.00000 0.00000 -1.58003 -0.54710 0.00000 + 32 8D 0 0.00000 0.00000 0.06620 0.29639 0.00000 + 33 8D+1 0.00000 0.04830 0.00000 0.00000 0.00000 + 34 8D-1 0.04830 0.00000 0.00000 0.00000 -0.50319 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.49699 0.52671 0.58455 0.60062 0.60062 + 1 1 P 1S 0.00000 -0.05465 -0.03284 0.00000 0.00000 + 2 2S 0.00000 -0.06980 -0.06974 0.00000 0.00000 + 3 3S 0.00000 -0.96656 -0.64004 0.00000 0.00000 + 4 4S 0.00000 1.00701 0.27585 0.00000 0.00000 + 5 5PX 0.09461 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.13156 0.18118 0.00000 0.00000 + 8 6PX -0.42893 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.55609 -0.66573 0.00000 0.00000 + 11 7PX 0.49104 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.60484 0.77493 0.00000 0.00000 + 14 8D 0 0.00000 0.03641 -0.34249 0.00000 0.00000 + 15 8D+1 0.50319 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.67685 + 18 8D-2 0.00000 0.00000 0.00000 0.67685 0.00000 + 19 2 P 1S 0.00000 -0.05465 0.03284 0.00000 0.00000 + 20 2S 0.00000 -0.06980 0.06974 0.00000 0.00000 + 21 3S 0.00000 -0.96656 0.64004 0.00000 0.00000 + 22 4S 0.00000 1.00701 -0.27585 0.00000 0.00000 + 23 5PX 0.09461 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 -0.13156 0.18118 0.00000 0.00000 + 26 6PX -0.42893 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.55609 -0.66573 0.00000 0.00000 + 29 7PX 0.49104 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 -0.60484 0.77493 0.00000 0.00000 + 32 8D 0 0.00000 0.03641 0.34249 0.00000 0.00000 + 33 8D+1 -0.50319 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.67685 + 36 8D-2 0.00000 0.00000 0.00000 0.67685 0.00000 + 26 27 28 29 30 + (PIU)--V (PIU)--V (PIG)--V (PIG)--V (DLTU)-- + Eigenvalues -- 0.64324 0.64324 0.65758 0.65758 0.76517 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.19836 0.00000 0.23106 0.00000 + 6 5PY -0.19836 0.00000 0.23106 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.80486 0.00000 -0.95605 0.00000 + 9 6PY 0.80486 0.00000 -0.95605 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.52819 0.00000 1.08276 0.00000 + 12 7PY -0.52819 0.00000 1.08276 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.35271 0.00000 -0.02200 0.00000 + 16 8D-1 0.35271 0.00000 -0.02200 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.74182 + 19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 -0.19836 0.00000 -0.23106 0.00000 + 24 5PY -0.19836 0.00000 -0.23106 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.80486 0.00000 0.95605 0.00000 + 27 6PY 0.80486 0.00000 0.95605 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 -0.52819 0.00000 -1.08276 0.00000 + 30 7PY -0.52819 0.00000 -1.08276 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 -0.35271 0.00000 -0.02200 0.00000 + 34 8D-1 -0.35271 0.00000 -0.02200 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 -0.74182 + 31 32 33 34 35 + (DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.76517 0.78999 0.98277 1.02702 1.02702 + 1 1 P 1S 0.00000 -0.07372 0.03415 0.00000 0.00000 + 2 2S 0.00000 -0.28896 0.11829 0.00000 0.00000 + 3 3S 0.00000 -1.63904 0.75756 0.00000 0.00000 + 4 4S 0.00000 4.28812 -0.41882 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.02507 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.02507 + 7 5PZ 0.00000 -0.11862 0.10753 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.04466 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.04466 + 10 6PZ 0.00000 0.43491 -0.66951 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.40522 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.40522 + 13 7PZ 0.00000 -2.31385 0.65206 0.00000 0.00000 + 14 8D 0 0.00000 0.29170 -0.66637 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.94465 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.94465 + 17 8D+2 0.74182 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.07372 0.03415 0.00000 0.00000 + 20 2S 0.00000 0.28896 0.11829 0.00000 0.00000 + 21 3S 0.00000 1.63904 0.75756 0.00000 0.00000 + 22 4S 0.00000 -4.28812 -0.41882 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 -0.02507 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.02507 + 25 5PZ 0.00000 -0.11862 -0.10753 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.04466 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.04466 + 28 6PZ 0.00000 0.43491 0.66951 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.40522 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.40522 + 31 7PZ 0.00000 -2.31385 -0.65206 0.00000 0.00000 + 32 8D 0 0.00000 -0.29170 -0.66637 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.94465 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.94465 + 35 8D+2 -0.74182 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 1.42650 + 1 1 P 1S 0.00441 + 2 2S -0.23103 + 3 3S -0.29761 + 4 4S 2.88938 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.20270 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.97310 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -1.53111 + 14 8D 0 1.28751 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 P 1S -0.00441 + 20 2S 0.23103 + 21 3S 0.29761 + 22 4S -2.88938 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.20270 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ -0.97310 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.53111 + 32 8D 0 -1.28751 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08041 + 2 2S -0.30363 1.14812 + 3 3S 0.02822 -0.10682 0.25438 + 4 4S 0.03934 -0.15643 0.24900 0.29892 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01391 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00235 0.01096 -0.01520 -0.06061 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03658 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00654 -0.02985 0.04062 0.14160 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05624 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00670 -0.02871 0.04952 0.11715 0.00000 + 14 8D 0 0.00074 -0.00239 0.00561 -0.00773 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01178 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00018 -0.00089 0.00019 -0.00392 0.00000 + 20 2S -0.00089 0.00416 -0.00280 0.01139 0.00000 + 21 3S 0.00019 -0.00280 -0.01025 -0.03058 0.00000 + 22 4S -0.00392 0.01139 -0.03058 0.00050 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.02498 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00434 0.01442 -0.03364 0.00962 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00876 -0.02882 0.06580 -0.02827 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05349 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00310 -0.00791 0.03046 -0.03238 0.00000 + 32 8D 0 0.00239 -0.00882 0.01592 0.00329 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01186 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.01391 + 7 5PZ 0.00000 1.03173 + 8 6PX 0.00000 0.00000 0.11870 + 9 6PY -0.03658 0.00000 0.00000 0.11870 + 10 6PZ 0.00000 -0.07568 0.00000 0.00000 0.20363 + 11 7PX 0.00000 0.00000 0.11696 0.00000 0.00000 + 12 7PY -0.05624 0.00000 0.00000 0.11696 0.00000 + 13 7PZ 0.00000 -0.06459 0.00000 0.00000 0.13928 + 14 8D 0 0.00000 0.01121 0.00000 0.00000 -0.02557 + 15 8D+1 0.00000 0.00000 -0.02568 0.00000 0.00000 + 16 8D-1 0.01178 0.00000 0.00000 -0.02568 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00434 0.00000 0.00000 -0.00876 + 20 2S 0.00000 -0.01442 0.00000 0.00000 0.02882 + 21 3S 0.00000 0.03364 0.00000 0.00000 -0.06580 + 22 4S 0.00000 -0.00962 0.00000 0.00000 0.02827 + 23 5PX 0.00000 0.00000 -0.05453 0.00000 0.00000 + 24 5PY 0.02498 0.00000 0.00000 -0.05453 0.00000 + 25 5PZ 0.00000 -0.03266 0.00000 0.00000 0.07350 + 26 6PX 0.00000 0.00000 0.11837 0.00000 0.00000 + 27 6PY -0.05453 0.00000 0.00000 0.11837 0.00000 + 28 6PZ 0.00000 0.07350 0.00000 0.00000 -0.16027 + 29 7PX 0.00000 0.00000 0.11701 0.00000 0.00000 + 30 7PY -0.05349 0.00000 0.00000 0.11701 0.00000 + 31 7PZ 0.00000 0.04879 0.00000 0.00000 -0.10706 + 32 8D 0 0.00000 0.01008 0.00000 0.00000 -0.02137 + 33 8D+1 0.00000 0.00000 0.02568 0.00000 0.00000 + 34 8D-1 -0.01186 0.00000 0.00000 0.02568 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.11566 + 12 7PY 0.00000 0.11566 + 13 7PZ 0.00000 0.00000 0.09827 + 14 8D 0 0.00000 0.00000 -0.01609 0.00393 + 15 8D+1 -0.02538 0.00000 0.00000 0.00000 0.00557 + 16 8D-1 0.00000 -0.02538 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 -0.00310 0.00239 0.00000 + 20 2S 0.00000 0.00000 0.00791 -0.00882 0.00000 + 21 3S 0.00000 0.00000 -0.03046 0.01592 0.00000 + 22 4S 0.00000 0.00000 0.03238 0.00329 0.00000 + 23 5PX -0.05349 0.00000 0.00000 0.00000 0.01186 + 24 5PY 0.00000 -0.05349 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04879 -0.01008 0.00000 + 26 6PX 0.11701 0.00000 0.00000 0.00000 -0.02568 + 27 6PY 0.00000 0.11701 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.10706 0.02137 0.00000 + 29 7PX 0.11565 0.00000 0.00000 0.00000 -0.02538 + 30 7PY 0.00000 0.11565 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.07407 0.01297 0.00000 + 32 8D 0 0.00000 0.00000 -0.01297 0.00352 0.00000 + 33 8D+1 0.02538 0.00000 0.00000 0.00000 -0.00557 + 34 8D-1 0.00000 0.02538 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00557 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 1.08041 + 20 2S 0.00000 0.00000 0.00000 -0.30363 1.14812 + 21 3S 0.00000 0.00000 0.00000 0.02822 -0.10682 + 22 4S 0.00000 0.00000 0.00000 0.03934 -0.15643 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01186 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00235 -0.01096 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02568 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00654 0.02985 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.02538 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00670 0.02871 + 32 8D 0 0.00000 0.00000 0.00000 0.00074 -0.00239 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00557 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.25438 + 22 4S 0.24900 0.29892 + 23 5PX 0.00000 0.00000 1.01391 + 24 5PY 0.00000 0.00000 0.00000 1.01391 + 25 5PZ 0.01520 0.06061 0.00000 0.00000 1.03173 + 26 6PX 0.00000 0.00000 -0.03658 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.03658 0.00000 + 28 6PZ -0.04062 -0.14160 0.00000 0.00000 -0.07568 + 29 7PX 0.00000 0.00000 -0.05624 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.05624 0.00000 + 31 7PZ -0.04952 -0.11715 0.00000 0.00000 -0.06459 + 32 8D 0 0.00561 -0.00773 0.00000 0.00000 -0.01121 + 33 8D+1 0.00000 0.00000 -0.01178 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.01178 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.11870 + 27 6PY 0.00000 0.11870 + 28 6PZ 0.00000 0.00000 0.20363 + 29 7PX 0.11696 0.00000 0.00000 0.11566 + 30 7PY 0.00000 0.11696 0.00000 0.00000 0.11566 + 31 7PZ 0.00000 0.00000 0.13928 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.02557 0.00000 0.00000 + 33 8D+1 0.02568 0.00000 0.00000 0.02538 0.00000 + 34 8D-1 0.00000 0.02568 0.00000 0.00000 0.02538 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.09827 + 32 8D 0 0.01609 0.00393 + 33 8D+1 0.00000 0.00000 0.00557 + 34 8D-1 0.00000 0.00000 0.00000 0.00557 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08041 + 2 2S -0.30363 1.14812 + 3 3S 0.02822 -0.10682 0.25438 + 4 4S 0.03934 -0.15643 0.24900 0.29892 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01391 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00235 0.01096 -0.01520 -0.06061 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03658 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00654 -0.02985 0.04062 0.14160 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05624 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00670 -0.02871 0.04952 0.11715 0.00000 + 14 8D 0 0.00074 -0.00239 0.00561 -0.00773 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01178 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00018 -0.00089 0.00019 -0.00392 0.00000 + 20 2S -0.00089 0.00416 -0.00280 0.01139 0.00000 + 21 3S 0.00019 -0.00280 -0.01025 -0.03058 0.00000 + 22 4S -0.00392 0.01139 -0.03058 0.00050 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.02498 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00434 0.01442 -0.03364 0.00962 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00876 -0.02882 0.06580 -0.02827 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05349 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00310 -0.00791 0.03046 -0.03238 0.00000 + 32 8D 0 0.00239 -0.00882 0.01592 0.00329 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01186 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.01391 + 7 5PZ 0.00000 1.03173 + 8 6PX 0.00000 0.00000 0.11870 + 9 6PY -0.03658 0.00000 0.00000 0.11870 + 10 6PZ 0.00000 -0.07568 0.00000 0.00000 0.20363 + 11 7PX 0.00000 0.00000 0.11696 0.00000 0.00000 + 12 7PY -0.05624 0.00000 0.00000 0.11696 0.00000 + 13 7PZ 0.00000 -0.06459 0.00000 0.00000 0.13928 + 14 8D 0 0.00000 0.01121 0.00000 0.00000 -0.02557 + 15 8D+1 0.00000 0.00000 -0.02568 0.00000 0.00000 + 16 8D-1 0.01178 0.00000 0.00000 -0.02568 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00434 0.00000 0.00000 -0.00876 + 20 2S 0.00000 -0.01442 0.00000 0.00000 0.02882 + 21 3S 0.00000 0.03364 0.00000 0.00000 -0.06580 + 22 4S 0.00000 -0.00962 0.00000 0.00000 0.02827 + 23 5PX 0.00000 0.00000 -0.05453 0.00000 0.00000 + 24 5PY 0.02498 0.00000 0.00000 -0.05453 0.00000 + 25 5PZ 0.00000 -0.03266 0.00000 0.00000 0.07350 + 26 6PX 0.00000 0.00000 0.11837 0.00000 0.00000 + 27 6PY -0.05453 0.00000 0.00000 0.11837 0.00000 + 28 6PZ 0.00000 0.07350 0.00000 0.00000 -0.16027 + 29 7PX 0.00000 0.00000 0.11701 0.00000 0.00000 + 30 7PY -0.05349 0.00000 0.00000 0.11701 0.00000 + 31 7PZ 0.00000 0.04879 0.00000 0.00000 -0.10706 + 32 8D 0 0.00000 0.01008 0.00000 0.00000 -0.02137 + 33 8D+1 0.00000 0.00000 0.02568 0.00000 0.00000 + 34 8D-1 -0.01186 0.00000 0.00000 0.02568 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.11566 + 12 7PY 0.00000 0.11566 + 13 7PZ 0.00000 0.00000 0.09827 + 14 8D 0 0.00000 0.00000 -0.01609 0.00393 + 15 8D+1 -0.02538 0.00000 0.00000 0.00000 0.00557 + 16 8D-1 0.00000 -0.02538 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 -0.00310 0.00239 0.00000 + 20 2S 0.00000 0.00000 0.00791 -0.00882 0.00000 + 21 3S 0.00000 0.00000 -0.03046 0.01592 0.00000 + 22 4S 0.00000 0.00000 0.03238 0.00329 0.00000 + 23 5PX -0.05349 0.00000 0.00000 0.00000 0.01186 + 24 5PY 0.00000 -0.05349 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04879 -0.01008 0.00000 + 26 6PX 0.11701 0.00000 0.00000 0.00000 -0.02568 + 27 6PY 0.00000 0.11701 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.10706 0.02137 0.00000 + 29 7PX 0.11565 0.00000 0.00000 0.00000 -0.02538 + 30 7PY 0.00000 0.11565 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.07407 0.01297 0.00000 + 32 8D 0 0.00000 0.00000 -0.01297 0.00352 0.00000 + 33 8D+1 0.02538 0.00000 0.00000 0.00000 -0.00557 + 34 8D-1 0.00000 0.02538 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00557 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 1.08041 + 20 2S 0.00000 0.00000 0.00000 -0.30363 1.14812 + 21 3S 0.00000 0.00000 0.00000 0.02822 -0.10682 + 22 4S 0.00000 0.00000 0.00000 0.03934 -0.15643 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01186 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00235 -0.01096 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02568 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00654 0.02985 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.02538 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00670 0.02871 + 32 8D 0 0.00000 0.00000 0.00000 0.00074 -0.00239 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00557 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.25438 + 22 4S 0.24900 0.29892 + 23 5PX 0.00000 0.00000 1.01391 + 24 5PY 0.00000 0.00000 0.00000 1.01391 + 25 5PZ 0.01520 0.06061 0.00000 0.00000 1.03173 + 26 6PX 0.00000 0.00000 -0.03658 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.03658 0.00000 + 28 6PZ -0.04062 -0.14160 0.00000 0.00000 -0.07568 + 29 7PX 0.00000 0.00000 -0.05624 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.05624 0.00000 + 31 7PZ -0.04952 -0.11715 0.00000 0.00000 -0.06459 + 32 8D 0 0.00561 -0.00773 0.00000 0.00000 -0.01121 + 33 8D+1 0.00000 0.00000 -0.01178 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.01178 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.11870 + 27 6PY 0.00000 0.11870 + 28 6PZ 0.00000 0.00000 0.20363 + 29 7PX 0.11696 0.00000 0.00000 0.11566 + 30 7PY 0.00000 0.11696 0.00000 0.00000 0.11566 + 31 7PZ 0.00000 0.00000 0.13928 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.02557 0.00000 0.00000 + 33 8D+1 0.02568 0.00000 0.00000 0.02538 0.00000 + 34 8D-1 0.00000 0.02568 0.00000 0.00000 0.02538 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.09827 + 32 8D 0 0.01609 0.00393 + 33 8D+1 0.00000 0.00000 0.00557 + 34 8D-1 0.00000 0.00000 0.00000 0.00557 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16082 + 2 2S -0.16189 2.29625 + 3 3S -0.00216 -0.03787 0.50876 + 4 4S 0.00314 -0.08867 0.42356 0.59784 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02783 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02308 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01002 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 + 20 2S 0.00000 0.00000 -0.00008 0.00144 0.00000 + 21 3S 0.00000 -0.00008 -0.00305 -0.01714 0.00000 + 22 4S -0.00007 0.00144 -0.01714 0.00046 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00104 0.00051 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00045 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00005 -0.00168 0.02869 -0.01397 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00226 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00013 -0.00241 0.03066 -0.03749 0.00000 + 32 8D 0 0.00004 -0.00132 0.00851 0.00110 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00043 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.02783 + 7 5PZ 0.00000 2.06346 + 8 6PX 0.00000 0.00000 0.23739 + 9 6PY -0.02308 0.00000 0.00000 0.23739 + 10 6PZ 0.00000 -0.04775 0.00000 0.00000 0.40726 + 11 7PX 0.00000 0.00000 0.14998 0.00000 0.00000 + 12 7PY -0.01002 0.00000 0.00000 0.14998 0.00000 + 13 7PZ 0.00000 -0.01151 0.00000 0.00000 0.17860 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00005 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00168 + 21 3S 0.00000 -0.00104 0.00000 0.00000 0.02869 + 22 4S 0.00000 0.00051 0.00000 0.00000 -0.01397 + 23 5PX 0.00000 0.00000 -0.00045 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00045 0.00000 + 25 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00446 + 26 6PX 0.00000 0.00000 0.01787 0.00000 0.00000 + 27 6PY -0.00045 0.00000 0.00000 0.01787 0.00000 + 28 6PZ 0.00000 -0.00446 0.00000 0.00000 0.09904 + 29 7PX 0.00000 0.00000 0.04643 0.00000 0.00000 + 30 7PY -0.00226 0.00000 0.00000 0.04643 0.00000 + 31 7PZ 0.00000 -0.00387 0.00000 0.00000 0.05714 + 32 8D 0 0.00000 -0.00128 0.00000 0.00000 0.01368 + 33 8D+1 0.00000 0.00000 0.00964 0.00000 0.00000 + 34 8D-1 -0.00043 0.00000 0.00000 0.00964 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.23132 + 12 7PY 0.00000 0.23132 + 13 7PZ 0.00000 0.00000 0.19653 + 14 8D 0 0.00000 0.00000 0.00000 0.00785 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01114 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00013 0.00004 0.00000 + 20 2S 0.00000 0.00000 -0.00241 -0.00132 0.00000 + 21 3S 0.00000 0.00000 0.03066 0.00851 0.00000 + 22 4S 0.00000 0.00000 -0.03749 0.00110 0.00000 + 23 5PX -0.00226 0.00000 0.00000 0.00000 -0.00043 + 24 5PY 0.00000 -0.00226 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00387 -0.00128 0.00000 + 26 6PX 0.04643 0.00000 0.00000 0.00000 0.00964 + 27 6PY 0.00000 0.04643 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.05714 0.01368 0.00000 + 29 7PX 0.10810 0.00000 0.00000 0.00000 0.01144 + 30 7PY 0.00000 0.10810 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.03610 0.00104 0.00000 + 32 8D 0 0.00000 0.00000 0.00104 0.00145 0.00000 + 33 8D+1 0.01144 0.00000 0.00000 0.00000 0.00385 + 34 8D-1 0.00000 0.01144 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01114 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 P 1S 0.00000 0.00000 0.00000 2.16082 + 20 2S 0.00000 0.00000 0.00000 -0.16189 2.29625 + 21 3S 0.00000 0.00000 0.00000 -0.00216 -0.03787 + 22 4S 0.00000 0.00000 0.00000 0.00314 -0.08867 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00043 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00964 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.01144 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00385 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.50876 + 22 4S 0.42356 0.59784 + 23 5PX 0.00000 0.00000 2.02783 + 24 5PY 0.00000 0.00000 0.00000 2.02783 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06346 + 26 6PX 0.00000 0.00000 -0.02308 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.02308 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04775 + 29 7PX 0.00000 0.00000 -0.01002 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.01002 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01151 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.23739 + 27 6PY 0.00000 0.23739 + 28 6PZ 0.00000 0.00000 0.40726 + 29 7PX 0.14998 0.00000 0.00000 0.23132 + 30 7PY 0.00000 0.14998 0.00000 0.00000 0.23132 + 31 7PZ 0.00000 0.00000 0.17860 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.19653 + 32 8D 0 0.00000 0.00785 + 33 8D+1 0.00000 0.00000 0.01114 + 34 8D-1 0.00000 0.00000 0.00000 0.01114 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00377 1.00189 1.00189 0.00000 + 3 3S 0.93884 0.46942 0.46942 0.00000 + 4 4S 0.87072 0.43536 0.43536 0.00000 + 5 5PX 1.99159 0.99580 0.99580 0.00000 + 6 5PY 1.99159 0.99580 0.99580 0.00000 + 7 5PZ 1.99405 0.99702 0.99702 0.00000 + 8 6PX 0.43778 0.21889 0.21889 0.00000 + 9 6PY 0.43778 0.21889 0.21889 0.00000 + 10 6PZ 0.71658 0.35829 0.35829 0.00000 + 11 7PX 0.53498 0.26749 0.26749 0.00000 + 12 7PY 0.53498 0.26749 0.26749 0.00000 + 13 7PZ 0.44492 0.22246 0.22246 0.00000 + 14 8D 0 0.03106 0.01553 0.01553 0.00000 + 15 8D+1 0.03565 0.01782 0.01782 0.00000 + 16 8D-1 0.03565 0.01782 0.01782 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 P 1S 2.00007 1.00003 1.00003 0.00000 + 20 2S 2.00377 1.00189 1.00189 0.00000 + 21 3S 0.93884 0.46942 0.46942 0.00000 + 22 4S 0.87072 0.43536 0.43536 0.00000 + 23 5PX 1.99159 0.99580 0.99580 0.00000 + 24 5PY 1.99159 0.99580 0.99580 0.00000 + 25 5PZ 1.99405 0.99702 0.99702 0.00000 + 26 6PX 0.43778 0.21889 0.21889 0.00000 + 27 6PY 0.43778 0.21889 0.21889 0.00000 + 28 6PZ 0.71658 0.35829 0.35829 0.00000 + 29 7PX 0.53498 0.26749 0.26749 0.00000 + 30 7PY 0.53498 0.26749 0.26749 0.00000 + 31 7PZ 0.44492 0.22246 0.22246 0.00000 + 32 8D 0 0.03106 0.01553 0.01553 0.00000 + 33 8D+1 0.03565 0.01782 0.01782 0.00000 + 34 8D-1 0.03565 0.01782 0.01782 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 P 14.232535 0.767465 + 2 P 0.767465 14.232535 + Atomic-Atomic Spin Densities. + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Electronic spatial extent (au): = 154.4335 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.2020 YY= -26.2020 ZZ= -25.9081 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0979 YY= -0.0979 ZZ= 0.1959 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -39.6028 YYYY= -39.6028 ZZZZ= -186.5458 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.2009 XXZZ= -35.4640 YYZZ= -35.4640 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.282058473027D+01 E-N=-1.749737459052D+03 KE= 6.813544649006D+02 + Symmetry AG KE= 2.807756121486D+02 + Symmetry B1G KE= 4.138313606232D-35 + Symmetry B2G KE= 2.954986303182D+01 + Symmetry B3G KE= 2.954986303182D+01 + Symmetry AU KE= 2.581230648435D-34 + Symmetry B1U KE= 2.776494349100D+02 + Symmetry B2U KE= 3.191484588921D+01 + Symmetry B3U KE= 3.191484588921D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -79.976127 106.213138 + 2 (SGU)--O -79.976121 106.214269 + 3 (SGG)--O -7.518389 15.864371 + 4 (SGU)--O -7.517745 15.868110 + 5 (SGG)--O -5.410822 14.755769 + 6 (PIU)--O -5.409273 14.771619 + 7 (PIU)--O -5.409273 14.771619 + 8 (PIG)--O -5.409011 14.774932 + 9 (PIG)--O -5.409011 14.774932 + 10 (SGU)--O -5.408577 14.797239 + 11 (SGG)--O -0.903193 1.897601 + 12 (SGU)--O -0.604772 1.945099 + 13 (SGG)--O -0.404491 1.656927 + 14 (PIU)--O -0.368990 1.185804 + 15 (PIU)--O -0.368990 1.185804 + 16 (PIG)--V 0.029764 1.207277 + 17 (PIG)--V 0.029764 1.207277 + 18 (SGU)--V 0.220738 1.249638 + 19 (SGG)--V 0.390958 1.222769 + 20 (PIU)--V 0.496992 1.285774 + 21 (PIU)--V 0.496992 1.285774 + 22 (SGG)--V 0.526709 2.207073 + 23 (SGU)--V 0.584553 2.269162 + 24 (DLTG)--V 0.600615 1.230762 + 25 (DLTG)--V 0.600615 1.230762 + 26 (PIU)--V 0.643244 2.324080 + 27 (PIU)--V 0.643244 2.324080 + 28 (PIG)--V 0.657581 2.649913 + 29 (PIG)--V 0.657581 2.649913 + 30 (DLTU)--V 0.765170 1.395276 + 31 (DLTU)--V 0.765170 1.395276 + 32 (SGU)--V 0.789992 2.497393 + 33 (SGG)--V 0.982771 2.171115 + 34 (PIG)--V 1.027016 1.727854 + 35 (PIG)--V 1.027016 1.727854 + 36 (SGU)--V 1.426502 3.522154 + Total kinetic energy from orbitals= 6.813544649006D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P2\LOOS\26-Mar-2019\0\\# + p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\Version + =ES64L-G09RevD.01\State=1-SGG\HF=-681.4656968\MP2=-681.6921955\MP3=-68 + 1.7065791\PUHF=-681.4656968\PMP2-0=-681.6921955\MP4SDQ=-681.7098612\CC + SD=-681.7099901\CCSD(T)=-681.7239871\RMSD=2.149e-09\PG=D*H [C*(P1.P1)] + \\@ + + + THE LENGTH OF A MEETING IS PROPORTIONAL TO THE + SQUARE OF THE PARTICIPANTS. + Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:30 2019. diff --git a/Ref/Molecules/g09/VDZ/P2.xyz b/Ref/Molecules/g09/VDZ/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/Ref/Molecules/g09/VDZ/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/Ref/Molecules/g09/PH2.inp b/Ref/Molecules/g09/VDZ/PH2.inp similarity index 66% rename from Ref/Molecules/g09/PH2.inp rename to Ref/Molecules/g09/VDZ/PH2.inp index 820e39c..29a4f0a 100644 --- a/Ref/Molecules/g09/PH2.inp +++ b/Ref/Molecules/g09/VDZ/PH2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/PH2.out b/Ref/Molecules/g09/VDZ/PH2.out new file mode 100644 index 0000000..9a65a5e --- /dev/null +++ b/Ref/Molecules/g09/VDZ/PH2.out @@ -0,0 +1,1270 @@ + Entering Gaussian System, Link 0=g09 + Input=PH2.inp + Output=PH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40008.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40009. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:30 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + P + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.42692 + A 45.79312 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 31 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.022856 0.000000 0.994923 + 3 1 0 -1.022856 0.000000 0.994923 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 P 0.000000 + 2 H 1.426922 0.000000 + 3 H 1.426922 2.045712 0.000000 + Stoichiometry H2P(2) + Framework group C2V[C2(P),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.117050 + 2 1 0 0.000000 1.022856 -0.877873 + 3 1 0 0.000000 -1.022856 -0.877873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 + Leave Link 202 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.221191969699 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.221191969699 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.221191969699 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.221191969699 + 0.3730000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 11.3842458882 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 4.46D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -341.528236292299 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -341.854033551783 + DIIS: error= 3.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -341.854033551783 IErMin= 1 ErrMin= 3.18D-02 + ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02 + IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.281 Goal= None Shift= 0.000 + GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.73D-03 MaxDP=4.05D-02 OVMax= 2.77D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -341.860371164160 Delta-E= -0.006337612377 Rises=F Damp=T + DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -341.860371164160 IErMin= 2 ErrMin= 1.62D-02 + ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-03 BMatP= 2.93D-02 + IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 + Coeff-Com: -0.105D+01 0.205D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.880D+00 0.188D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=2.13D-03 MaxDP=2.28D-02 DE=-6.34D-03 OVMax= 1.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -341.867415434549 Delta-E= -0.007044270389 Rises=F Damp=F + DIIS: error= 1.95D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -341.867415434549 IErMin= 3 ErrMin= 1.95D-03 + ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 7.84D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 + Coeff-Com: -0.212D+00 0.391D+00 0.821D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.208D+00 0.383D+00 0.824D+00 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=2.44D-04 MaxDP=2.33D-03 DE=-7.04D-03 OVMax= 1.75D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -341.867476962943 Delta-E= -0.000061528394 Rises=F Damp=F + DIIS: error= 5.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -341.867476962943 IErMin= 4 ErrMin= 5.40D-04 + ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 4.20D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 + Coeff-Com: 0.349D-01-0.665D-01-0.368D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.347D-01-0.661D-01-0.366D+00 0.140D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.19D-04 MaxDP=1.07D-03 DE=-6.15D-05 OVMax= 1.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -341.867485042651 Delta-E= -0.000008079708 Rises=F Damp=F + DIIS: error= 5.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -341.867485042651 IErMin= 5 ErrMin= 5.16D-05 + ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01 + Coeff: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.43D-05 MaxDP=9.34D-05 DE=-8.08D-06 OVMax= 2.34D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -341.867485173636 Delta-E= -0.000000130985 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -341.867485173636 IErMin= 6 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01 + Coeff: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=2.82D-05 DE=-1.31D-07 OVMax= 5.88D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -341.867485181249 Delta-E= -0.000000007613 Rises=F Damp=F + DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -341.867485181249 IErMin= 7 ErrMin= 2.27D-06 + ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-11 BMatP= 2.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00 + Coeff: 0.122D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=8.45D-07 MaxDP=5.46D-06 DE=-7.61D-09 OVMax= 1.20D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -341.867485181548 Delta-E= -0.000000000299 Rises=F Damp=F + DIIS: error= 2.80D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -341.867485181548 IErMin= 8 ErrMin= 2.80D-07 + ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 9.27D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01 + Coeff-Com: 0.380D-01 0.101D+01 + Coeff: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01 + Coeff: 0.380D-01 0.101D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=1.79D-06 DE=-2.99D-10 OVMax= 1.62D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -341.867485181557 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -341.867485181557 IErMin= 9 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01 + Coeff-Com: -0.545D-01-0.142D+00 0.118D+01 + Coeff: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01 + Coeff: -0.545D-01-0.142D+00 0.118D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=3.97D-08 MaxDP=3.86D-07 DE=-8.64D-12 OVMax= 3.68D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -341.867485181558 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.18D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -341.867485181558 IErMin=10 ErrMin= 1.18D-08 + ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 1.54D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02 + Coeff-Com: 0.164D-01 0.284D-01-0.399D+00 0.136D+01 + Coeff: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02 + Coeff: 0.164D-01 0.284D-01-0.399D+00 0.136D+01 + Gap= 0.272 Goal= None Shift= 0.000 + RMSDP=8.31D-09 MaxDP=7.36D-08 DE=-7.39D-13 OVMax= 8.34D-08 + + SCF Done: E(ROHF) = -341.867485182 A.U. after 10 cycles + NFock= 10 Conv=0.83D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.418022874700D+02 PE=-8.371701757003D+02 EE= 1.421161571606D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.44D-04 + Largest core mixing into a valence orbital is 1.56D-04 + Largest valence mixing into a core orbital is 3.69D-04 + Largest core mixing into a valence orbital is 1.64D-04 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20 + Singles contribution to E2= -0.2645291902D-02 + Leave Link 801 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363294 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33363294 + LASXX= 4256 LTotXX= 4256 LenRXX= 7792 + LTotAB= 3536 MaxLAS= 23805 LenRXY= 0 + NonZer= 12048 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1473389 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6671800145D-02 E2= -0.1368907036D-01 + alpha-beta T2 = 0.4111347322D-01 E2= -0.9059610921D-01 + beta-beta T2 = 0.2625862864D-02 E2= -0.5576374146D-02 + ANorm= 0.1025966023D+01 + E2 = -0.1125068456D+00 EUMP2 = -0.34197999202718D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.34186748518D+03 E(PMP2)= -0.34197999203D+03 + Leave Link 804 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.24012354D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3851343D-02 conv= 1.00D-05. + RLE energy= -0.1101131151 + E3= -0.21576643D-01 EROMP3= -0.34200156867D+03 + E4(SDQ)= -0.35143220D-02 ROMP4(SDQ)= -0.34200508299D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11005888 E(Corr)= -341.97754406 + NORM(A)= 0.10247347D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.9780910D-01 conv= 1.00D-05. + RLE energy= -0.1142516259 + DE(Corr)= -0.13121289 E(CORR)= -341.99869807 Delta=-2.12D-02 + NORM(A)= 0.10266957D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6982839D-01 conv= 1.00D-05. + RLE energy= -0.1207728907 + DE(Corr)= -0.13216256 E(CORR)= -341.99964774 Delta=-9.50D-04 + NORM(A)= 0.10302130D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2397071D-01 conv= 1.00D-05. + RLE energy= -0.1368185510 + DE(Corr)= -0.13383755 E(CORR)= -342.00132273 Delta=-1.67D-03 + NORM(A)= 0.10404577D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0565329D-02 conv= 1.00D-05. + RLE energy= -0.1406683599 + DE(Corr)= -0.13783887 E(CORR)= -342.00532405 Delta=-4.00D-03 + NORM(A)= 0.10432792D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7724132D-02 conv= 1.00D-05. + RLE energy= -0.1381390668 + DE(Corr)= -0.13877032 E(CORR)= -342.00625550 Delta=-9.31D-04 + NORM(A)= 0.10414529D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7982375D-04 conv= 1.00D-05. + RLE energy= -0.1381874764 + DE(Corr)= -0.13816298 E(CORR)= -342.00564816 Delta= 6.07D-04 + NORM(A)= 0.10414963D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.8045865D-04 conv= 1.00D-05. + RLE energy= -0.1381736558 + DE(Corr)= -0.13817661 E(CORR)= -342.00566179 Delta=-1.36D-05 + NORM(A)= 0.10414846D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7390384D-05 conv= 1.00D-05. + RLE energy= -0.1381722522 + DE(Corr)= -0.13817277 E(CORR)= -342.00565795 Delta= 3.84D-06 + NORM(A)= 0.10414829D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5845009D-05 conv= 1.00D-05. + RLE energy= -0.1381723178 + DE(Corr)= -0.13817229 E(CORR)= -342.00565747 Delta= 4.83D-07 + NORM(A)= 0.10414829D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7467778D-06 conv= 1.00D-05. + RLE energy= -0.1381723836 + DE(Corr)= -0.13817234 E(CORR)= -342.00565753 Delta=-5.84D-08 + NORM(A)= 0.10414830D+01 + CI/CC converged in 11 iterations to DelEn=-5.84D-08 Conv= 1.00D-07 ErrA1= 4.75D-06 Conv= 1.00D-05 + Largest amplitude= 6.49D-02 + Time for triples= 2.98 seconds. + T4(CCSD)= -0.29095476D-02 + T5(CCSD)= 0.14274902D-04 + CCSD(T)= -0.34200855280D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303 + Alpha occ. eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 + Alpha virt. eigenvalues -- 0.16422 0.17334 0.45202 0.47215 0.57838 + Alpha virt. eigenvalues -- 0.58145 0.62377 0.63043 0.63118 0.71631 + Alpha virt. eigenvalues -- 0.76207 0.98676 1.15604 1.59796 1.62759 + Alpha virt. eigenvalues -- 1.72270 1.81373 2.25940 2.28670 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303 + 1 1 P 1S 1.00107 -0.27022 0.00000 -0.00201 0.00000 + 2 2S -0.00386 1.03427 0.00000 0.00743 0.00000 + 3 3S 0.00072 0.03374 0.00000 -0.00191 0.00000 + 4 4S -0.00051 -0.01558 0.00000 0.00188 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99433 + 6 5PY 0.00000 0.00000 0.99435 0.00000 0.00000 + 7 5PZ -0.00006 -0.00651 0.00000 0.99465 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01810 + 9 6PY 0.00000 0.00000 0.01808 0.00000 0.00000 + 10 6PZ -0.00004 -0.00230 0.00000 0.01697 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00191 + 12 7PY 0.00000 0.00000 -0.00247 0.00000 0.00000 + 13 7PZ 0.00009 0.00319 0.00000 -0.00244 0.00000 + 14 8D 0 0.00000 0.00005 0.00000 -0.00044 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035 + 16 8D-1 0.00000 0.00000 -0.00077 0.00000 0.00000 + 17 8D+2 -0.00002 -0.00018 0.00000 0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00005 -0.00069 -0.00008 -0.00025 0.00000 + 20 2S 0.00011 0.00340 0.00062 -0.00080 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 22 3PY 0.00004 0.00051 -0.00007 0.00006 0.00000 + 23 3PZ -0.00004 -0.00053 0.00002 -0.00026 0.00000 + 24 3 H 1S -0.00005 -0.00069 0.00008 -0.00025 0.00000 + 25 2S 0.00011 0.00340 -0.00062 -0.00080 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 27 3PY -0.00004 -0.00051 -0.00007 -0.00006 0.00000 + 28 3PZ -0.00004 -0.00053 -0.00002 -0.00026 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (B2)--V + Eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 0.16422 + 1 1 P 1S 0.06292 0.00000 0.03235 0.00000 0.00000 + 2 2S -0.24090 0.00000 -0.13277 0.00000 0.00000 + 3 3S 0.43234 0.00000 0.22621 0.00000 0.00000 + 4 4S 0.35968 0.00000 0.42805 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.23632 0.00000 + 6 5PY 0.00000 -0.17175 0.00000 0.00000 -0.13372 + 7 5PZ 0.05021 0.00000 -0.18872 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.54003 0.00000 + 9 6PY 0.00000 0.36638 0.00000 0.00000 0.25415 + 10 6PZ -0.09041 0.00000 0.41293 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.58489 0.00000 + 12 7PY 0.00000 0.20840 0.00000 0.00000 1.26293 + 13 7PZ -0.02967 0.00000 0.34881 0.00000 0.00000 + 14 8D 0 0.01036 0.00000 -0.03036 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.02139 0.00000 + 16 8D-1 0.00000 -0.09808 0.00000 0.00000 0.10021 + 17 8D+2 -0.01704 0.00000 0.03532 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.20777 0.31241 -0.19569 0.00000 -0.17501 + 20 2S 0.04721 0.17755 -0.12521 0.00000 -1.06122 + 21 3PX 0.00000 0.00000 0.00000 0.01300 0.00000 + 22 3PY -0.01713 -0.00854 0.01080 0.00000 0.00960 + 23 3PZ 0.01555 0.01626 -0.00119 0.00000 0.00044 + 24 3 H 1S 0.20777 -0.31241 -0.19569 0.00000 0.17501 + 25 2S 0.04721 -0.17755 -0.12521 0.00000 1.06122 + 26 3PX 0.00000 0.00000 0.00000 0.01300 0.00000 + 27 3PY 0.01713 -0.00854 -0.01080 0.00000 0.00960 + 28 3PZ 0.01555 -0.01626 -0.00119 0.00000 -0.00044 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V + Eigenvalues -- 0.17334 0.45202 0.47215 0.57838 0.58145 + 1 1 P 1S 0.02808 0.00000 0.01324 -0.07023 0.00000 + 2 2S -0.16540 0.00000 0.09819 -0.15566 0.00000 + 3 3S 0.12047 0.00000 0.38173 -1.35971 0.00000 + 4 4S 1.64080 0.00000 -0.47134 1.73178 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.30167 + 6 5PY 0.00000 0.12685 0.00000 0.00000 0.00000 + 7 5PZ 0.09828 0.00000 0.06028 0.21681 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.26265 + 9 6PY 0.00000 -0.55752 0.00000 0.00000 0.00000 + 10 6PZ -0.19208 0.00000 -0.34680 -0.87515 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.18563 + 12 7PY 0.00000 0.24122 0.00000 0.00000 0.00000 + 13 7PZ -1.20355 0.00000 0.65831 0.57023 0.00000 + 14 8D 0 -0.00162 0.00000 0.18826 0.01684 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.09046 + 16 8D-1 0.00000 0.39080 0.00000 0.00000 0.00000 + 17 8D+2 0.03956 0.00000 -0.50096 0.19903 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.06695 -0.45648 0.51440 0.00042 0.00000 + 20 2S -1.35583 0.97568 -0.29052 -0.28536 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.03165 + 22 3PY 0.00508 -0.00422 0.01910 -0.02359 0.00000 + 23 3PZ -0.00584 0.01151 0.00981 -0.01629 0.00000 + 24 3 H 1S -0.06695 0.45648 0.51440 0.00042 0.00000 + 25 2S -1.35583 -0.97568 -0.29052 -0.28536 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.03165 + 27 3PY -0.00508 -0.00422 -0.01910 0.02359 0.00000 + 28 3PZ -0.00584 -0.01151 0.00981 -0.01629 0.00000 + 16 17 18 19 20 + (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.62377 0.63043 0.63118 0.71631 0.76207 + 1 1 P 1S 0.01268 0.00000 0.00000 0.00000 -0.07925 + 2 2S 0.03449 0.00000 0.00000 0.00000 -0.26220 + 3 3S 0.25702 0.00000 0.00000 0.00000 -1.67974 + 4 4S -0.38527 0.00000 0.00000 0.00000 3.34434 + 5 5PX 0.00000 0.00000 -0.04214 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.27794 0.00000 + 7 5PZ -0.02026 0.00000 0.00000 0.00000 -0.21016 + 8 6PX 0.00000 0.00000 0.15825 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -1.15648 0.00000 + 10 6PZ 0.05942 0.00000 0.00000 0.00000 0.89268 + 11 7PX 0.00000 0.00000 -0.08161 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.76420 0.00000 + 13 7PZ 0.08976 0.00000 0.00000 0.00000 -1.70840 + 14 8D 0 0.84529 0.00000 0.00000 0.00000 0.16023 + 15 8D+1 0.00000 0.00000 0.95080 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.51489 0.00000 + 17 8D+2 0.32629 0.00000 0.00000 0.00000 -0.21402 + 18 8D-2 0.00000 0.94899 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00047 0.00000 0.00000 0.26296 0.32137 + 20 2S 0.10145 0.00000 0.00000 -1.22789 -1.51911 + 21 3PX 0.00000 0.09476 -0.08387 0.00000 0.00000 + 22 3PY -0.08228 0.00000 0.00000 0.05627 0.09879 + 23 3PZ -0.08513 0.00000 0.00000 -0.08979 -0.07645 + 24 3 H 1S 0.00047 0.00000 0.00000 -0.26296 0.32137 + 25 2S 0.10145 0.00000 0.00000 1.22789 -1.51911 + 26 3PX 0.00000 -0.09476 -0.08387 0.00000 0.00000 + 27 3PY 0.08228 0.00000 0.00000 0.05627 -0.09879 + 28 3PZ -0.08513 0.00000 0.00000 0.08979 -0.07645 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V + Eigenvalues -- 0.98676 1.15604 1.59796 1.62759 1.72270 + 1 1 P 1S -0.01871 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.18741 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.62470 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.36082 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.03576 + 6 5PY 0.00000 0.05955 0.01388 0.00000 0.00000 + 7 5PZ 0.04226 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.08734 + 9 6PY 0.00000 -0.17419 0.02841 0.00000 0.00000 + 10 6PZ -0.06224 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.24306 + 12 7PY 0.00000 -0.16350 -0.24432 0.00000 0.00000 + 13 7PZ -0.69582 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.33240 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.45177 + 16 8D-1 0.00000 1.01257 0.07853 0.00000 0.00000 + 17 8D+2 -0.85909 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.46318 0.00000 + 19 2 H 1S -0.80732 0.88396 0.17348 0.00000 0.00000 + 20 2S -0.12895 -0.41745 -0.09646 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.74231 0.76951 + 22 3PY -0.06861 -0.02303 0.60013 0.00000 0.00000 + 23 3PZ -0.01506 -0.14079 0.40844 0.00000 0.00000 + 24 3 H 1S -0.80732 -0.88396 -0.17348 0.00000 0.00000 + 25 2S -0.12895 0.41745 0.09646 0.00000 0.00000 + 26 3PX 0.00000 0.00000 0.00000 -0.74231 0.76951 + 27 3PY 0.06861 -0.02303 0.60013 0.00000 0.00000 + 28 3PZ -0.01506 0.14079 -0.40844 0.00000 0.00000 + 26 27 28 + (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.81373 2.25940 2.28670 + 1 1 P 1S -0.01248 0.02999 0.00000 + 2 2S -0.03188 -0.13540 0.00000 + 3 3S -0.26621 0.30766 0.00000 + 4 4S 0.27521 1.19157 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.18064 + 7 5PZ -0.00408 0.16070 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.90400 + 10 6PZ 0.11867 -0.80060 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -0.52166 + 13 7PZ -0.36474 -0.50085 0.00000 + 14 8D 0 0.55774 0.39887 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 1.10463 + 17 8D+2 0.29272 -0.42757 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.09884 -0.44603 0.56734 + 20 2S -0.03115 -0.58124 0.56284 + 21 3PX 0.00000 0.00000 0.00000 + 22 3PY 0.39439 0.84542 -0.65068 + 23 3PZ 0.68654 -0.52303 0.83720 + 24 3 H 1S -0.09884 -0.44603 -0.56734 + 25 2S -0.03115 -0.58124 -0.56284 + 26 3PX 0.00000 0.00000 0.00000 + 27 3PY -0.39439 -0.84542 -0.65068 + 28 3PZ 0.68654 -0.52303 -0.83720 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08016 + 2 2S -0.30281 1.14544 + 3 3S 0.02613 -0.09930 0.23923 + 4 4S 0.04017 -0.15957 0.25180 0.31284 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.04454 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.10962 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14012 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000 + 14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00471 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317 + 22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000 + 23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317 + 27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000 + 28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 6 7 8 9 10 + 6 5PY 1.01824 + 7 5PZ 0.00000 1.02751 + 8 6PX 0.00000 0.00000 0.29196 + 9 6PY -0.04495 0.00000 0.00000 0.13456 + 10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898 + 11 7PX 0.00000 0.00000 0.31583 0.00000 0.00000 + 12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000 + 13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666 + 14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348 + 15 8D+1 0.00000 0.00000 -0.01156 0.00000 0.00000 + 16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000 + 17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959 + 20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599 + 21 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 + 22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601 + 23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190 + 24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959 + 25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599 + 26 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 + 27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601 + 28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190 + 11 12 13 14 15 + 11 7PX 0.34210 + 12 7PY 0.00000 0.04344 + 13 7PZ 0.00000 0.00000 0.12256 + 14 8D 0 0.00000 0.00000 -0.01090 0.00103 + 15 8D+1 -0.01251 0.00000 0.00000 0.00000 0.00046 + 16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000 + 20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000 + 21 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028 + 22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000 + 23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000 + 24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000 + 25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000 + 26 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028 + 27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000 + 28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00962 + 17 8D+2 0.00000 0.00154 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03064 -0.01045 0.00000 0.17906 + 20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368 + 23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377 + 24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116 + 25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064 + 28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201 + 21 22 23 24 25 + 21 3PX 0.00017 + 22 3PY 0.00000 0.00048 + 23 3PZ 0.00000 -0.00042 0.00051 + 24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906 + 25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944 + 26 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368 + 28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377 + 26 27 28 + 26 3PX 0.00017 + 27 3PY 0.00000 0.00048 + 28 3PZ 0.00000 0.00042 0.00051 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08016 + 2 2S -0.30281 1.14544 + 3 3S 0.02613 -0.09930 0.23923 + 4 4S 0.04017 -0.15957 0.25180 0.31284 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98870 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01800 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00190 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000 + 14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000 + 23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 + 25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000 + 28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 + 6 7 8 9 10 + 6 5PY 1.01824 + 7 5PZ 0.00000 1.02751 + 8 6PX 0.00000 0.00000 0.00033 + 9 6PY -0.04495 0.00000 0.00000 0.13456 + 10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898 + 11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 + 12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000 + 13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666 + 14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348 + 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000 + 17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959 + 20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601 + 23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190 + 24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959 + 25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601 + 28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.04344 + 13 7PZ 0.00000 0.00000 0.12256 + 14 8D 0 0.00000 0.00000 -0.01090 0.00103 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000 + 20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000 + 23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000 + 24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000 + 25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000 + 28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00962 + 17 8D+2 0.00000 0.00154 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03064 -0.01045 0.00000 0.17906 + 20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368 + 23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377 + 24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116 + 25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064 + 28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00048 + 23 3PZ 0.00000 -0.00042 0.00051 + 24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906 + 25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368 + 28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00048 + 28 3PZ 0.00000 0.00042 0.00051 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16032 + 2 2S -0.16145 2.29088 + 3 3S -0.00200 -0.03520 0.47846 + 4 4S 0.00321 -0.09045 0.42832 0.62568 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03324 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02891 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01266 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000 + 20 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000 + 23 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000 + 24 3 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000 + 25 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 27 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000 + 28 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000 + 6 7 8 9 10 + 6 5PY 2.03648 + 7 5PZ 0.00000 2.05501 + 8 6PX 0.00000 0.00000 0.29229 + 9 6PY -0.02836 0.00000 0.00000 0.26912 + 10 6PZ 0.00000 -0.04137 0.00000 0.00000 0.35795 + 11 7PX 0.00000 0.00000 0.20247 0.00000 0.00000 + 12 7PY -0.00682 0.00000 0.00000 0.09785 0.00000 + 13 7PZ 0.00000 -0.01243 0.00000 0.00000 0.18807 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875 + 20 2S -0.00160 -0.00131 0.00000 0.02909 0.02435 + 21 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 + 22 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305 + 23 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042 + 24 3 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875 + 25 2S -0.00160 -0.00131 0.00000 0.02909 0.02435 + 26 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 + 27 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305 + 28 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042 + 11 12 13 14 15 + 11 7PX 0.34211 + 12 7PY 0.00000 0.08688 + 13 7PZ 0.00000 0.00000 0.24512 + 14 8D 0 0.00000 0.00000 0.00000 0.00206 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00046 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000 + 20 2S 0.00000 0.03226 0.03821 0.00031 0.00000 + 21 3PX 0.00146 0.00000 0.00000 0.00000 0.00006 + 22 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000 + 23 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000 + 25 2S 0.00000 0.03226 0.03821 0.00031 0.00000 + 26 3PX 0.00146 0.00000 0.00000 0.00000 0.00006 + 27 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000 + 28 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01924 + 17 8D+2 0.00000 0.00308 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.02187 0.00383 0.00000 0.35812 + 20 2S 0.00470 0.00073 0.00000 0.12297 0.09889 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00031 -0.00002 0.00000 0.00000 0.00000 + 23 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000 + 24 3 H 1S 0.02187 0.00383 0.00000 -0.00081 -0.00673 + 25 2S 0.00470 0.00073 0.00000 -0.00673 -0.01094 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00031 -0.00002 0.00000 0.00019 0.00015 + 28 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00017 + 22 3PY 0.00000 0.00097 + 23 3PZ 0.00000 0.00000 0.00102 + 24 3 H 1S 0.00000 0.00019 0.00000 0.35812 + 25 2S 0.00000 0.00015 0.00000 0.12297 0.09889 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00017 + 27 3PY 0.00000 0.00097 + 28 3PZ 0.00000 0.00000 0.00102 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00366 1.00183 1.00183 0.00000 + 3 3S 0.90789 0.45394 0.45394 0.00000 + 4 4S 0.86412 0.43206 0.43206 0.00000 + 5 5PX 1.99162 0.99741 0.99421 0.00321 + 6 5PY 1.99235 0.99618 0.99618 0.00000 + 7 5PZ 1.99367 0.99683 0.99683 0.00000 + 8 6PX 0.46775 0.46177 0.00598 0.45578 + 9 6PY 0.51961 0.25980 0.25980 0.00000 + 10 6PZ 0.65779 0.32890 0.32890 0.00000 + 11 7PX 0.53483 0.53502 -0.00019 0.53521 + 12 7PY 0.33820 0.16910 0.16910 0.00000 + 13 7PZ 0.60413 0.30206 0.30206 0.00000 + 14 8D 0 0.00610 0.00305 0.00305 0.00000 + 15 8D+1 0.00058 0.00058 0.00000 0.00058 + 16 8D-1 0.07409 0.03704 0.03704 0.00000 + 17 8D+2 0.01240 0.00620 0.00620 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.71622 0.35811 0.35811 0.00000 + 20 2S 0.27908 0.13954 0.13954 0.00000 + 21 3PX 0.00261 0.00261 0.00000 0.00261 + 22 3PY 0.00855 0.00427 0.00427 0.00000 + 23 3PZ 0.00911 0.00455 0.00455 0.00000 + 24 3 H 1S 0.71622 0.35811 0.35811 0.00000 + 25 2S 0.27908 0.13954 0.13954 0.00000 + 26 3PX 0.00261 0.00261 0.00000 0.00261 + 27 3PY 0.00855 0.00427 0.00427 0.00000 + 28 3PZ 0.00911 0.00455 0.00455 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 P 14.298911 0.334972 0.334972 + 2 H 0.334972 0.705097 -0.024496 + 3 H 0.334972 -0.024496 0.705097 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 P 0.989900 0.002440 0.002440 + 2 H 0.002440 0.000169 0.000001 + 3 H 0.002440 0.000001 0.000169 + Mulliken charges and spin densities: + 1 2 + 1 P 0.031146 0.994780 + 2 H -0.015573 0.002610 + 3 H -0.015573 0.002610 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 1.000000 + Electronic spatial extent (au): = 46.9777 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7204 Tot= 0.7204 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9587 YY= -14.1168 ZZ= -15.6701 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0435 YY= 0.7984 ZZ= -0.7549 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2591 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3934 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0592 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.3415 YYYY= -30.4806 ZZZZ= -33.1434 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.8341 XXZZ= -9.2695 YYZZ= -9.8853 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.138424588818D+01 E-N=-8.371701758399D+02 KE= 3.418022874700D+02 + Symmetry A1 KE= 2.793798623968D+02 + Symmetry A2 KE= 1.136743577344D-34 + Symmetry B1 KE= 3.085913571752D+01 + Symmetry B2 KE= 3.156328935577D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.961959 106.214427 + 2 (A1)--O -7.503524 15.862815 + 3 (B2)--O -5.407525 14.771827 + 4 (A1)--O -5.394172 14.780631 + 5 (B1)--O -5.393031 14.771285 + 6 (A1)--O -0.851488 1.500112 + 7 (B2)--O -0.523244 1.009818 + 8 (A1)--O -0.432575 1.331946 + 9 (B1)--O -0.364518 1.316565 + 10 (B2)--V 0.164223 0.787964 + 11 (A1)--V 0.173342 0.842627 + 12 (B2)--V 0.452023 1.065752 + 13 (A1)--V 0.472149 1.071268 + 14 (A1)--V 0.578380 2.214506 + 15 (B1)--V 0.581449 2.309581 + 16 (A1)--V 0.623766 1.274326 + 17 (A2)--V 0.630428 1.277160 + 18 (B1)--V 0.631176 1.306437 + 19 (B2)--V 0.716314 2.345632 + 20 (A1)--V 0.762072 2.514832 + 21 (A1)--V 0.986762 1.760429 + 22 (B2)--V 1.156040 2.012938 + 23 (B2)--V 1.597964 1.990677 + 24 (A2)--V 1.627589 2.030853 + 25 (B1)--V 1.722704 2.139207 + 26 (A1)--V 1.813731 2.250927 + 27 (A1)--V 2.259396 3.436326 + 28 (B2)--V 2.286702 3.312300 + Total kinetic energy from orbitals= 3.431188528131D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.523917 -1.261984 -1.261933 + 2 Atom 0.005477 -0.001119 -0.004358 + 3 Atom 0.005477 -0.001119 -0.004358 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.027105 + 3 Atom 0.000000 0.000000 0.027105 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2620 -272.820 -97.349 -91.003 0.0000 1.0000 0.0000 + 1 P(31) Bbb -1.2619 -272.810 -97.345 -90.999 0.0000 0.0000 1.0000 + Bcc 2.5239 545.630 194.694 182.003 1.0000 0.0000 0.0000 + + Baa -0.0299 -15.949 -5.691 -5.320 0.0000 0.6857 0.7279 + 2 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000 + Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 -0.6857 + + Baa -0.0299 -15.949 -5.691 -5.320 0.0000 -0.6857 0.7279 + 3 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000 + Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 0.6857 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2P1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.4269 + 2167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64 + L-G09RevD.01\State=2-B1\HF=-341.8674852\MP2=-341.979992\MP3=-342.00156 + 87\PUHF=-341.8674852\PMP2-0=-341.979992\MP4SDQ=-342.005083\CCSD=-342.0 + 056575\CCSD(T)=-342.0085528\RMSD=8.314e-09\PG=C02V [C2(P1),SGV(H2)]\\@ + + + It is also a good rule not to put too much confidence in + experimental results until they have been confirmed by + Theory. + -- Sir Arthur Eddington + Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:04:44 2019. diff --git a/Ref/Molecules/g09/VDZ/PH2.xyz b/Ref/Molecules/g09/VDZ/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/Ref/Molecules/g09/PH3.inp b/Ref/Molecules/g09/VDZ/PH3.inp similarity index 73% rename from Ref/Molecules/g09/PH3.inp rename to Ref/Molecules/g09/VDZ/PH3.inp index 56adcac..72fa47c 100644 --- a/Ref/Molecules/g09/PH3.inp +++ b/Ref/Molecules/g09/VDZ/PH3.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/PH3.out b/Ref/Molecules/g09/VDZ/PH3.out new file mode 100644 index 0000000..999de46 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/PH3.out @@ -0,0 +1,1468 @@ + Entering Gaussian System, Link 0=g09 + Input=PH3.inp + Output=PH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40010.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40011. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:04:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.42206 + BETA 122.94861 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 31 1 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.193330 0.000000 -0.773437 + 3 1 0 -0.596665 -1.033455 -0.773437 + 4 1 0 -0.596665 1.033455 -0.773437 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 P 0.000000 + 2 H 1.422056 0.000000 + 3 H 1.422056 2.066909 0.000000 + 4 H 1.422056 2.066909 2.066909 0.000000 + Stoichiometry H3P + Framework group C3V[C3(P),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.128906 + 2 1 0 0.000000 1.193330 -0.644531 + 3 1 0 1.033455 -0.596665 -0.644531 + 4 1 0 -1.033455 -0.596665 -0.644531 + --------------------------------------------------------------------- + Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 + Leave Link 202 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 65 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.243597362076 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.243597362076 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.243597362076 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.243597362076 + 0.3730000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.255067787720 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.255067787720 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.255067787720 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of A' symmetry. + There are 11 symmetry adapted cartesian basis functions of A" symmetry. + There are 22 symmetry adapted basis functions of A' symmetry. + There are 11 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 92 primitive gaussians, 34 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 17.5135284332 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 33 RedAO= T EigKep= 2.27D-02 NBF= 22 11 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 + Leave Link 302 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -342.192215088050 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) + (E) (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1035287. + IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450 + LenX= 33369450 LenY= 33367853 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -342.450298450348 + DIIS: error= 3.12D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -342.450298450348 IErMin= 1 ErrMin= 3.12D-02 + ErrMax= 3.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-02 BMatP= 3.47D-02 + IDIUse=3 WtCom= 6.88D-01 WtEn= 3.12D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.562 Goal= None Shift= 0.000 + GapD= 0.562 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.23D-03 MaxDP=5.77D-02 OVMax= 3.94D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -342.469782689884 Delta-E= -0.019484239536 Rises=F Damp=F + DIIS: error= 3.78D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -342.469782689884 IErMin= 2 ErrMin= 3.78D-03 + ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 3.47D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02 + Coeff-Com: -0.414D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.398D-01 0.104D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=8.71D-04 MaxDP=1.50D-02 DE=-1.95D-02 OVMax= 7.66D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -342.470296005655 Delta-E= -0.000513315772 Rises=F Damp=F + DIIS: error= 6.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -342.470296005655 IErMin= 3 ErrMin= 6.88D-04 + ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 3.88D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 + Coeff-Com: -0.291D-02 0.234D-02 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.289D-02 0.232D-02 0.100D+01 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=1.90D-04 MaxDP=2.01D-03 DE=-5.13D-04 OVMax= 2.57D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -342.470338297476 Delta-E= -0.000042291821 Rises=F Damp=F + DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -342.470338297476 IErMin= 4 ErrMin= 2.68D-04 + ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.82D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 + Coeff-Com: 0.126D-02-0.646D-01-0.117D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.126D-02-0.645D-01-0.117D+00 0.118D+01 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=9.77D-05 MaxDP=1.33D-03 DE=-4.23D-05 OVMax= 1.20D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -342.470343768527 Delta-E= -0.000005471051 Rises=F Damp=F + DIIS: error= 3.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -342.470343768527 IErMin= 5 ErrMin= 3.13D-05 + ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01 + Coeff: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=1.26D-04 DE=-5.47D-06 OVMax= 2.17D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -342.470343932735 Delta-E= -0.000000164208 Rises=F Damp=F + DIIS: error= 6.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -342.470343932735 IErMin= 6 ErrMin= 6.02D-06 + ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 4.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01 + Coeff: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=3.50D-06 MaxDP=3.02D-05 DE=-1.64D-07 OVMax= 5.15D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -342.470343937533 Delta-E= -0.000000004798 Rises=F Damp=F + DIIS: error= 8.67D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -342.470343937533 IErMin= 7 ErrMin= 8.67D-07 + ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00 + Coeff: 0.115D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=5.95D-07 MaxDP=5.64D-06 DE=-4.80D-09 OVMax= 7.94D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -342.470343937635 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -342.470343937635 IErMin= 8 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01 + Coeff-Com: -0.339D+00 0.132D+01 + Coeff: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01 + Coeff: -0.339D+00 0.132D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.81D-06 DE=-1.02D-10 OVMax= 2.16D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -342.470343937640 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.25D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -342.470343937640 IErMin= 9 ErrMin= 3.25D-08 + ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 1.18D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03 + Coeff-Com: 0.621D-01-0.380D+00 0.132D+01 + Coeff: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03 + Coeff: 0.621D-01-0.380D+00 0.132D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=3.00D-08 MaxDP=2.74D-07 DE=-5.23D-12 OVMax= 3.54D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -342.470343937640 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.00D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -342.470343937640 IErMin=10 ErrMin= 3.00D-09 + ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-16 BMatP= 3.32D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03 + Coeff-Com: -0.666D-02 0.477D-01-0.222D+00 0.118D+01 + Coeff: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03 + Coeff: -0.666D-02 0.477D-01-0.222D+00 0.118D+01 + Gap= 0.559 Goal= None Shift= 0.000 + RMSDP=1.52D-09 MaxDP=1.81D-08 DE=-1.14D-13 OVMax= 2.00D-08 + + SCF Done: E(ROHF) = -342.470343938 A.U. after 10 cycles + NFock= 10 Conv=0.15D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.423831434837D+02 PE=-8.506001570975D+02 EE= 1.482331412430D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.49D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Largest valence mixing into a core orbital is 3.49D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Range of M.O.s used for correlation: 6 33 + NBasis= 33 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 + Singles contribution to E2= -0.7430726633D-17 + Leave Link 801 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33355608 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 54096 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1536866 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33355608 + LASXX= 19092 LTotXX= 19092 LenRXX= 35232 + LTotAB= 16140 MaxLAS= 54096 LenRXY= 0 + NonZer= 54324 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1531120 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5273851977D-02 E2= -0.1117726633D-01 + alpha-beta T2 = 0.4929804500D-01 E2= -0.1124657017D+00 + beta-beta T2 = 0.5273851977D-02 E2= -0.1117726633D-01 + ANorm= 0.1029488100D+01 + E2 = -0.1348202344D+00 EUMP2 = -0.34260516417201D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.34247034394D+03 E(PMP2)= -0.34260516417D+03 + Leave Link 804 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=983723. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.27074463D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9343038D-02 conv= 1.00D-05. + RLE energy= -0.1319715125 + E3= -0.24164249D-01 EROMP3= -0.34262932842D+03 + E4(SDQ)= -0.39484770D-02 ROMP4(SDQ)= -0.34263327690D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13191002 E(Corr)= -342.60225396 + NORM(A)= 0.10281190D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3335902D-01 conv= 1.00D-05. + RLE energy= -0.1370147736 + DE(Corr)= -0.15564749 E(CORR)= -342.62599143 Delta=-2.37D-02 + NORM(A)= 0.10303946D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9802754D-01 conv= 1.00D-05. + RLE energy= -0.1430753428 + DE(Corr)= -0.15683351 E(CORR)= -342.62717745 Delta=-1.19D-03 + NORM(A)= 0.10335479D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5318924D-01 conv= 1.00D-05. + RLE energy= -0.1594294312 + DE(Corr)= -0.15842104 E(CORR)= -342.62876498 Delta=-1.59D-03 + NORM(A)= 0.10434407D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.1774618D-02 conv= 1.00D-05. + RLE energy= -0.1659393155 + DE(Corr)= -0.16259662 E(CORR)= -342.63294056 Delta=-4.18D-03 + NORM(A)= 0.10479804D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7089213D-02 conv= 1.00D-05. + RLE energy= -0.1636111912 + DE(Corr)= -0.16420890 E(CORR)= -342.63455284 Delta=-1.61D-03 + NORM(A)= 0.10463467D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.9690065D-04 conv= 1.00D-05. + RLE energy= -0.1636536919 + DE(Corr)= -0.16363542 E(CORR)= -342.63397936 Delta= 5.73D-04 + NORM(A)= 0.10463860D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1218184D-04 conv= 1.00D-05. + RLE energy= -0.1636464868 + DE(Corr)= -0.16364774 E(CORR)= -342.63399168 Delta=-1.23D-05 + NORM(A)= 0.10463805D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.6576644D-05 conv= 1.00D-05. + RLE energy= -0.1636452678 + DE(Corr)= -0.16364566 E(CORR)= -342.63398960 Delta= 2.08D-06 + NORM(A)= 0.10463794D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.5764249D-06 conv= 1.00D-05. + RLE energy= -0.1636452761 + DE(Corr)= -0.16364528 E(CORR)= -342.63398921 Delta= 3.89D-07 + NORM(A)= 0.10463794D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6171789D-06 conv= 1.00D-05. + RLE energy= -0.1636452942 + DE(Corr)= -0.16364528 E(CORR)= -342.63398922 Delta=-5.83D-09 + NORM(A)= 0.10463794D+01 + CI/CC converged in 11 iterations to DelEn=-5.83D-09 Conv= 1.00D-07 ErrA1= 1.62D-06 Conv= 1.00D-05 + Largest amplitude= 5.12D-02 + Time for triples= 4.38 seconds. + T4(CCSD)= -0.37281915D-02 + T5(CCSD)= 0.93226196D-04 + CCSD(T)= -0.34263762418D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) + (E) (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464 + Alpha occ. eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 + Alpha virt. eigenvalues -- 0.17162 0.17162 0.17615 0.45450 0.45450 + Alpha virt. eigenvalues -- 0.58387 0.62754 0.63449 0.63449 0.72181 + Alpha virt. eigenvalues -- 0.72181 0.78249 0.87588 1.16540 1.16540 + Alpha virt. eigenvalues -- 1.52967 1.60727 1.60727 1.80398 1.80398 + Alpha virt. eigenvalues -- 1.91185 2.28135 2.35122 2.35122 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464 + 1 1 P 1S 1.00107 -0.27012 0.00000 0.00000 -0.00200 + 2 2S -0.00383 1.03462 0.00000 0.00000 0.00726 + 3 3S 0.00080 0.03607 0.00000 0.00000 -0.00226 + 4 4S -0.00070 -0.02064 0.00000 0.00000 0.00291 + 5 5PX 0.00000 0.00000 0.00000 0.99430 0.00000 + 6 5PY 0.00000 0.00000 0.99430 0.00000 0.00000 + 7 5PZ -0.00006 -0.00640 0.00000 0.00000 0.99473 + 8 6PX 0.00000 0.00000 0.00000 0.01824 0.00000 + 9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000 + 10 6PZ -0.00006 -0.00254 0.00000 0.00000 0.01671 + 11 7PX 0.00000 0.00000 0.00000 -0.00255 0.00000 + 12 7PY 0.00000 0.00000 -0.00255 0.00000 0.00000 + 13 7PZ 0.00014 0.00465 0.00000 0.00000 -0.00261 + 14 8D 0 -0.00001 -0.00012 0.00000 0.00000 -0.00040 + 15 8D+1 0.00000 0.00000 0.00000 -0.00069 0.00000 + 16 8D-1 0.00000 0.00000 -0.00069 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00023 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.00023 0.00000 + 19 2 H 1S -0.00003 -0.00034 -0.00005 0.00000 -0.00036 + 20 2S 0.00014 0.00400 0.00079 0.00000 -0.00085 + 21 3PX 0.00000 0.00000 0.00000 -0.00014 0.00000 + 22 3PY 0.00004 0.00047 -0.00005 0.00000 0.00014 + 23 3PZ -0.00003 -0.00044 0.00007 0.00000 -0.00021 + 24 3 H 1S -0.00003 -0.00034 0.00002 -0.00004 -0.00036 + 25 2S 0.00014 0.00400 -0.00039 0.00068 -0.00085 + 26 3PX 0.00004 0.00041 -0.00004 -0.00007 0.00012 + 27 3PY -0.00002 -0.00023 -0.00012 -0.00004 -0.00007 + 28 3PZ -0.00003 -0.00044 -0.00004 0.00006 -0.00021 + 29 4 H 1S -0.00003 -0.00034 0.00002 0.00004 -0.00036 + 30 2S 0.00014 0.00400 -0.00039 -0.00068 -0.00085 + 31 3PX -0.00004 -0.00041 0.00004 -0.00007 -0.00012 + 32 3PY -0.00002 -0.00023 -0.00012 0.00004 -0.00007 + 33 3PZ -0.00003 -0.00044 -0.00004 -0.00006 -0.00021 + 6 7 8 9 10 + (A1)--O (E)--O (E)--O (A1)--O (E)--V + Eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 0.17162 + 1 1 P 1S 0.06203 0.00000 0.00000 0.03000 0.00000 + 2 2S -0.23789 0.00000 0.00000 -0.11959 0.00000 + 3 3S 0.42032 0.00000 0.00000 0.21784 0.00000 + 4 4S 0.33211 0.00000 0.00000 0.38432 0.00000 + 5 5PX 0.00000 0.00000 -0.17203 0.00000 -0.13011 + 6 5PY 0.00000 -0.17203 0.00000 0.00000 0.00000 + 7 5PZ 0.04492 0.00000 0.00000 -0.19831 0.00000 + 8 6PX 0.00000 0.00000 0.36468 0.00000 0.24143 + 9 6PY 0.00000 0.36468 0.00000 0.00000 0.00000 + 10 6PZ -0.07644 0.00000 0.00000 0.43291 0.00000 + 11 7PX 0.00000 0.00000 0.21048 0.00000 1.29070 + 12 7PY 0.00000 0.21048 0.00000 0.00000 0.00000 + 13 7PZ -0.02115 0.00000 0.00000 0.42335 0.00000 + 14 8D 0 -0.00093 0.00000 0.00000 -0.00974 0.00000 + 15 8D+1 0.00000 0.00000 -0.07796 0.00000 0.07007 + 16 8D-1 0.00000 -0.07796 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.05570 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.05570 0.00000 0.07476 + 19 2 H 1S 0.17827 0.35977 0.00000 -0.13371 0.00000 + 20 2S 0.03528 0.20097 0.00000 -0.07602 0.00000 + 21 3PX 0.00000 0.00000 0.00709 0.00000 0.00894 + 22 3PY -0.01820 -0.01409 0.00000 0.00927 0.00000 + 23 3PZ 0.01102 0.01509 0.00000 0.00395 0.00000 + 24 3 H 1S 0.17827 -0.17988 0.31157 -0.13371 -0.17449 + 25 2S 0.03528 -0.10049 0.17405 -0.07602 -1.07673 + 26 3PX -0.01576 0.00917 -0.00880 0.00803 0.00974 + 27 3PY 0.00910 0.00180 0.00917 -0.00464 -0.00046 + 28 3PZ 0.01102 -0.00755 0.01307 0.00395 0.00052 + 29 4 H 1S 0.17827 -0.17988 -0.31157 -0.13371 0.17449 + 30 2S 0.03528 -0.10049 -0.17405 -0.07602 1.07673 + 31 3PX 0.01576 -0.00917 -0.00880 -0.00803 0.00974 + 32 3PY 0.00910 0.00180 -0.00917 -0.00464 0.00046 + 33 3PZ 0.01102 -0.00755 -0.01307 0.00395 -0.00052 + 11 12 13 14 15 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.17162 0.17615 0.45450 0.45450 0.58387 + 1 1 P 1S 0.00000 0.02995 0.00000 0.00000 -0.04593 + 2 2S 0.00000 -0.20497 0.00000 0.00000 -0.03299 + 3 3S 0.00000 0.07680 0.00000 0.00000 -0.76475 + 4 4S 0.00000 2.16108 0.00000 0.00000 0.81030 + 5 5PX 0.00000 0.00000 0.00000 0.12759 0.00000 + 6 5PY -0.13011 0.00000 0.12759 0.00000 0.00000 + 7 5PZ 0.00000 0.07601 0.00000 0.00000 0.22945 + 8 6PX 0.00000 0.00000 0.00000 -0.55805 0.00000 + 9 6PY 0.24143 0.00000 -0.55805 0.00000 0.00000 + 10 6PZ 0.00000 -0.14037 0.00000 0.00000 -0.98736 + 11 7PX 0.00000 0.00000 0.00000 0.22988 0.00000 + 12 7PY 1.29070 0.00000 0.22988 0.00000 0.00000 + 13 7PZ 0.00000 -1.14386 0.00000 0.00000 1.01332 + 14 8D 0 0.00000 0.01721 0.00000 0.00000 -0.16647 + 15 8D+1 0.00000 0.00000 0.00000 0.29523 0.00000 + 16 8D-1 0.07007 0.00000 0.29523 0.00000 0.00000 + 17 8D+2 0.07476 0.00000 0.25243 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.25243 0.00000 + 19 2 H 1S -0.20149 -0.01822 -0.52691 0.00000 0.26141 + 20 2S -1.24331 -1.18168 1.12812 0.00000 -0.19392 + 21 3PX 0.00000 0.00000 0.00000 0.00981 0.00000 + 22 3PY 0.01001 0.00750 -0.00978 0.00000 0.00519 + 23 3PZ 0.00060 -0.00229 0.01036 0.00000 0.01029 + 24 3 H 1S 0.10074 -0.01822 0.26346 -0.45632 0.26141 + 25 2S 0.62165 -1.18168 -0.56406 0.97698 -0.19392 + 26 3PX -0.00046 0.00649 0.00848 -0.00488 0.00450 + 27 3PY 0.00921 -0.00375 0.00491 0.00848 -0.00260 + 28 3PZ -0.00030 -0.00229 -0.00518 0.00897 0.01029 + 29 4 H 1S 0.10074 -0.01822 0.26346 0.45632 0.26141 + 30 2S 0.62165 -1.18168 -0.56406 -0.97698 -0.19392 + 31 3PX 0.00046 -0.00649 -0.00848 -0.00488 -0.00450 + 32 3PY 0.00921 -0.00375 0.00491 -0.00848 -0.00260 + 33 3PZ -0.00030 -0.00229 -0.00518 -0.00897 0.01029 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.62754 0.63449 0.63449 0.72181 0.72181 + 1 1 P 1S -0.01613 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.07855 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.39072 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.56390 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.01377 0.00000 0.27726 0.00000 + 6 5PY 0.00000 0.00000 -0.01377 0.00000 0.27726 + 7 5PZ 0.07806 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.06972 0.00000 -1.15239 0.00000 + 9 6PY 0.00000 0.00000 0.06972 0.00000 -1.15239 + 10 6PZ -0.30328 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.15094 0.00000 1.78231 0.00000 + 12 7PY 0.00000 0.00000 -0.15094 0.00000 1.78231 + 13 7PZ 0.16507 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.83078 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.55539 0.00000 -0.45108 0.00000 + 16 8D-1 0.00000 0.00000 -0.55539 0.00000 -0.45108 + 17 8D+2 0.00000 0.00000 0.71659 0.00000 -0.27599 + 18 8D-2 0.00000 0.71659 0.00000 -0.27599 0.00000 + 19 2 H 1S -0.18302 0.00000 -0.01193 0.00000 0.29496 + 20 2S 0.02991 0.00000 0.08418 0.00000 -1.42169 + 21 3PX 0.00000 0.11936 0.00000 -0.02754 0.00000 + 22 3PY -0.06133 0.00000 -0.04408 0.00000 0.08920 + 23 3PZ -0.07853 0.00000 -0.06320 0.00000 -0.08808 + 24 3 H 1S -0.18302 -0.01033 0.00597 0.25544 -0.14748 + 25 2S 0.02991 0.07290 -0.04209 -1.23122 0.71085 + 26 3PX -0.05312 -0.00322 0.07077 0.06002 -0.05055 + 27 3PY 0.03067 0.07077 0.07850 -0.05055 0.00164 + 28 3PZ -0.07853 -0.05473 0.03160 -0.07628 0.04404 + 29 4 H 1S -0.18302 0.01033 0.00597 -0.25544 -0.14748 + 30 2S 0.02991 -0.07290 -0.04209 1.23122 0.71085 + 31 3PX 0.05312 -0.00322 -0.07077 0.06002 0.05055 + 32 3PY 0.03067 -0.07077 0.07850 0.05055 0.00164 + 33 3PZ -0.07853 0.05473 0.03160 0.07628 0.04404 + 21 22 23 24 25 + (A1)--V (A1)--V (E)--V (E)--V (A2)--V + Eigenvalues -- 0.78249 0.87588 1.16540 1.16540 1.52967 + 1 1 P 1S -0.06175 -0.08597 0.00000 0.00000 0.00000 + 2 2S -0.13091 -0.46770 0.00000 0.00000 0.00000 + 3 3S -1.17279 -2.15752 0.00000 0.00000 0.00000 + 4 4S 2.41615 4.56009 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.05985 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.05985 0.00000 + 7 5PZ -0.19585 -0.02414 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.17993 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.17993 0.00000 + 10 6PZ 0.75960 0.24986 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.14353 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.14353 0.00000 + 13 7PZ -1.00773 -1.64306 0.00000 0.00000 0.00000 + 14 8D 0 0.23297 -0.32730 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.76632 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.76632 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.66575 0.00000 + 18 8D-2 0.00000 0.00000 0.66575 0.00000 0.00000 + 19 2 H 1S 0.55864 -0.50599 0.00000 1.01623 0.00000 + 20 2S -0.99712 -0.96984 0.00000 -0.47948 0.00000 + 21 3PX 0.00000 0.00000 -0.12584 0.00000 0.58487 + 22 3PY 0.09441 0.01857 0.00000 0.02752 0.00000 + 23 3PZ -0.04045 -0.04323 0.00000 -0.12839 0.00000 + 24 3 H 1S 0.55864 -0.50599 0.88008 -0.50811 0.00000 + 25 2S -0.99712 -0.96984 -0.41525 0.23974 0.00000 + 26 3PX 0.08176 0.01608 -0.01082 -0.06641 -0.29244 + 27 3PY -0.04721 -0.00929 -0.06641 -0.08750 -0.50651 + 28 3PZ -0.04045 -0.04323 -0.11119 0.06419 0.00000 + 29 4 H 1S 0.55864 -0.50599 -0.88008 -0.50811 0.00000 + 30 2S -0.99712 -0.96984 0.41525 0.23974 0.00000 + 31 3PX -0.08176 -0.01608 -0.01082 0.06641 -0.29244 + 32 3PY -0.04721 -0.00929 0.06641 -0.08750 0.50651 + 33 3PZ -0.04045 -0.04323 0.11119 0.06419 0.00000 + 26 27 28 29 30 + (E)--V (E)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.60727 1.60727 1.80398 1.80398 1.91185 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.02769 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.07769 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.59955 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.75188 + 5 5PX 0.01226 0.00000 0.00000 -0.00774 0.00000 + 6 5PY 0.00000 0.01226 -0.00774 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.01260 + 8 6PX 0.03335 0.00000 0.00000 0.13150 0.00000 + 9 6PY 0.00000 0.03335 0.13150 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.20596 + 11 7PX -0.23898 0.00000 0.00000 -0.22087 0.00000 + 12 7PY 0.00000 -0.23898 -0.22087 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.60950 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.58961 + 15 8D+1 -0.08452 0.00000 0.00000 0.31119 0.00000 + 16 8D-1 0.00000 -0.08452 0.31119 0.00000 0.00000 + 17 8D+2 0.00000 0.18342 -0.53812 0.00000 0.00000 + 18 8D-2 0.18342 0.00000 0.00000 -0.53812 0.00000 + 19 2 H 1S 0.00000 0.17168 0.07958 0.00000 -0.08867 + 20 2S 0.00000 -0.09081 -0.11659 0.00000 -0.13289 + 21 3PX 0.19536 0.00000 0.00000 0.83552 0.00000 + 22 3PY 0.00000 0.57589 0.08592 0.00000 0.12773 + 23 3PZ 0.00000 0.58465 -0.36594 0.00000 0.65382 + 24 3 H 1S 0.14868 -0.08584 -0.03979 0.06892 -0.08867 + 25 2S -0.07865 0.04541 0.05829 -0.10097 -0.13289 + 26 3PX 0.48075 -0.16477 0.32459 0.27332 0.11062 + 27 3PY -0.16477 0.29049 0.64812 0.32459 -0.06386 + 28 3PZ 0.50632 -0.29232 0.18297 -0.31692 0.65382 + 29 4 H 1S -0.14868 -0.08584 -0.03979 -0.06892 -0.08867 + 30 2S 0.07865 0.04541 0.05829 0.10097 -0.13289 + 31 3PX 0.48075 0.16477 -0.32459 0.27332 -0.11062 + 32 3PY 0.16477 0.29049 0.64812 -0.32459 -0.06386 + 33 3PZ -0.50632 -0.29232 0.18297 0.31692 0.65382 + 31 32 33 + (A1)--V (E)--V (E)--V + Eigenvalues -- 2.28135 2.35122 2.35122 + 1 1 P 1S 0.03240 0.00000 0.00000 + 2 2S -0.16888 0.00000 0.00000 + 3 3S 0.29978 0.00000 0.00000 + 4 4S 1.54499 0.00000 0.00000 + 5 5PX 0.00000 0.18941 0.00000 + 6 5PY 0.00000 0.00000 0.18941 + 7 5PZ 0.15141 0.00000 0.00000 + 8 6PX 0.00000 -0.93161 0.00000 + 9 6PY 0.00000 0.00000 -0.93161 + 10 6PZ -0.73361 0.00000 0.00000 + 11 7PX 0.00000 -0.62110 0.00000 + 12 7PY 0.00000 0.00000 -0.62110 + 13 7PZ -0.58147 0.00000 0.00000 + 14 8D 0 0.16647 0.00000 0.00000 + 15 8D+1 0.00000 0.97650 0.00000 + 16 8D-1 0.00000 0.00000 0.97650 + 17 8D+2 0.00000 0.00000 0.57827 + 18 8D-2 0.00000 0.57827 0.00000 + 19 2 H 1S -0.34349 0.00000 0.71600 + 20 2S -0.50484 0.00000 0.65510 + 21 3PX 0.00000 0.30198 0.00000 + 22 3PY 0.77317 0.00000 -0.95652 + 23 3PZ -0.17612 0.00000 0.72193 + 24 3 H 1S -0.34349 0.62008 -0.35800 + 25 2S -0.50484 0.56733 -0.32755 + 26 3PX 0.66959 -0.64190 0.54495 + 27 3PY -0.38659 0.54495 -0.01264 + 28 3PZ -0.17612 0.62521 -0.36097 + 29 4 H 1S -0.34349 -0.62008 -0.35800 + 30 2S -0.50484 -0.56733 -0.32755 + 31 3PX -0.66959 -0.64190 -0.54495 + 32 3PY -0.38659 -0.54495 -0.01264 + 33 3PZ -0.17612 -0.62521 -0.36097 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.07985 + 2 2S -0.30166 1.14141 + 3 3S 0.02367 -0.08874 0.22543 + 4 4S 0.03700 -0.14630 0.22256 0.25843 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01823 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00348 0.01364 -0.02680 -0.05827 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04460 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00884 -0.03610 0.06205 0.14109 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03874 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.01028 -0.04081 0.08351 0.15557 0.00000 + 14 8D 0 -0.00032 0.00126 -0.00251 -0.00405 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01273 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00935 + 19 2 H 1S 0.00710 -0.02677 0.04579 0.00782 0.00000 + 20 2S -0.00103 0.00483 -0.00158 -0.01758 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00136 + 22 3PY -0.00094 0.00371 -0.00561 -0.00249 0.00000 + 23 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00000 + 24 3 H 1S 0.00710 -0.02677 0.04579 0.00782 -0.05364 + 25 2S -0.00103 0.00483 -0.00158 -0.01758 -0.02926 + 26 3PX -0.00081 0.00321 -0.00486 -0.00216 0.00144 + 27 3PY 0.00047 -0.00185 0.00281 0.00125 -0.00162 + 28 3PZ 0.00089 -0.00355 0.00548 0.00519 -0.00218 + 29 4 H 1S 0.00710 -0.02677 0.04579 0.00782 0.05364 + 30 2S -0.00103 0.00483 -0.00158 -0.01758 0.02926 + 31 3PX 0.00081 -0.00321 0.00486 0.00216 0.00144 + 32 3PY 0.00047 -0.00185 0.00281 0.00125 0.00162 + 33 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00218 + 6 7 8 9 10 + 6 5PY 1.01823 + 7 5PZ 0.00000 1.03087 + 8 6PX 0.00000 0.00000 0.13332 + 9 6PY -0.04460 0.00000 0.00000 0.13332 + 10 6PZ 0.00000 -0.07265 0.00000 0.00000 0.19354 + 11 7PX 0.00000 0.00000 0.07671 0.00000 0.00000 + 12 7PY -0.03874 0.00000 0.00000 0.07671 0.00000 + 13 7PZ 0.00000 -0.08753 0.00000 0.00000 0.18484 + 14 8D 0 0.00000 0.00149 0.00000 0.00000 -0.00415 + 15 8D+1 0.00000 0.00000 -0.02844 0.00000 0.00000 + 16 8D-1 0.01273 0.00000 0.00000 -0.02844 0.00000 + 17 8D+2 0.00935 0.00000 0.00000 -0.02032 0.00000 + 18 8D-2 0.00000 0.00000 -0.02032 0.00000 0.00000 + 19 2 H 1S -0.06194 0.03417 0.00000 0.13120 -0.07152 + 20 2S -0.03379 0.01579 0.00000 0.07330 -0.03563 + 21 3PX 0.00000 0.00000 0.00258 0.00000 0.00000 + 22 3PY 0.00237 -0.00252 0.00000 -0.00514 0.00541 + 23 3PZ -0.00252 -0.00050 0.00000 0.00550 0.00086 + 24 3 H 1S 0.03097 0.03417 0.11362 -0.06560 -0.07152 + 25 2S 0.01690 0.01579 0.06348 -0.03665 -0.03563 + 26 3PX -0.00162 -0.00218 -0.00321 0.00334 0.00468 + 27 3PY -0.00042 0.00126 0.00334 0.00065 -0.00270 + 28 3PZ 0.00126 -0.00050 0.00477 -0.00275 0.00086 + 29 4 H 1S 0.03097 0.03417 -0.11362 -0.06560 -0.07152 + 30 2S 0.01690 0.01579 -0.06348 -0.03665 -0.03563 + 31 3PX 0.00162 0.00218 -0.00321 -0.00334 -0.00468 + 32 3PY -0.00042 0.00126 -0.00334 0.00065 -0.00270 + 33 3PZ 0.00126 -0.00050 -0.00477 -0.00275 0.00086 + 11 12 13 14 15 + 11 7PX 0.04431 + 12 7PY 0.00000 0.04431 + 13 7PZ 0.00000 0.00000 0.17970 + 14 8D 0 0.00000 0.00000 -0.00410 0.00010 + 15 8D+1 -0.01641 0.00000 0.00000 0.00000 0.00608 + 16 8D-1 0.00000 -0.01641 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01172 0.00000 0.00000 0.00000 + 18 8D-2 -0.01172 0.00000 0.00000 0.00000 0.00434 + 19 2 H 1S 0.00000 0.07572 -0.06038 0.00114 0.00000 + 20 2S 0.00000 0.04230 -0.03291 0.00071 0.00000 + 21 3PX 0.00149 0.00000 0.00000 0.00000 -0.00055 + 22 3PY 0.00000 -0.00297 0.00431 -0.00007 0.00000 + 23 3PZ 0.00000 0.00318 0.00144 -0.00005 0.00000 + 24 3 H 1S 0.06558 -0.03786 -0.06038 0.00114 -0.02429 + 25 2S 0.03663 -0.02115 -0.03291 0.00071 -0.01357 + 26 3PX -0.00185 0.00193 0.00373 -0.00006 0.00069 + 27 3PY 0.00193 0.00038 -0.00216 0.00004 -0.00072 + 28 3PZ 0.00275 -0.00159 0.00144 -0.00005 -0.00102 + 29 4 H 1S -0.06558 -0.03786 -0.06038 0.00114 0.02429 + 30 2S -0.03663 -0.02115 -0.03291 0.00071 0.01357 + 31 3PX -0.00185 -0.00193 -0.00373 0.00006 0.00069 + 32 3PY -0.00193 0.00038 -0.00216 0.00004 0.00072 + 33 3PZ -0.00275 -0.00159 0.00144 -0.00005 0.00102 + 16 17 18 19 20 + 16 8D-1 0.00608 + 17 8D+2 0.00434 0.00310 + 18 8D-2 0.00000 0.00000 0.00310 + 19 2 H 1S -0.02805 -0.02004 0.00000 0.17909 + 20 2S -0.01567 -0.01120 0.00000 0.08876 0.04743 + 21 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 + 22 3PY 0.00110 0.00078 0.00000 -0.00955 -0.00418 + 23 3PZ -0.00118 -0.00084 0.00000 0.00687 0.00312 + 24 3 H 1S 0.01402 0.01002 -0.01736 -0.01506 -0.01970 + 25 2S 0.00783 0.00560 -0.00970 -0.01970 -0.01316 + 26 3PX -0.00072 -0.00051 0.00049 -0.00058 0.00068 + 27 3PY -0.00014 -0.00010 -0.00051 0.00289 0.00103 + 28 3PZ 0.00059 0.00042 -0.00073 -0.00128 -0.00143 + 29 4 H 1S 0.01402 0.01002 0.01736 -0.01506 -0.01970 + 30 2S 0.00783 0.00560 0.00970 -0.01970 -0.01316 + 31 3PX 0.00072 0.00051 0.00049 0.00058 -0.00068 + 32 3PY -0.00014 -0.00010 0.00051 0.00289 0.00103 + 33 3PZ 0.00059 0.00042 0.00073 -0.00128 -0.00143 + 21 22 23 24 25 + 21 3PX 0.00005 + 22 3PY 0.00000 0.00062 + 23 3PZ 0.00000 -0.00038 0.00037 + 24 3 H 1S 0.00221 -0.00195 -0.00128 0.17909 + 25 2S 0.00123 0.00007 -0.00143 0.08876 0.04743 + 26 3PX -0.00006 0.00023 0.00000 -0.00827 -0.00362 + 27 3PY 0.00007 -0.00023 0.00011 0.00478 0.00209 + 28 3PZ 0.00009 -0.00006 0.00002 0.00687 0.00312 + 29 4 H 1S -0.00221 -0.00195 -0.00128 -0.01506 -0.01970 + 30 2S -0.00123 0.00007 -0.00143 -0.01970 -0.01316 + 31 3PX -0.00006 -0.00023 0.00000 0.00279 0.00056 + 32 3PY -0.00007 -0.00023 0.00011 -0.00094 -0.00110 + 33 3PZ -0.00009 -0.00006 0.00002 -0.00128 -0.00143 + 26 27 28 29 30 + 26 3PX 0.00047 + 27 3PY -0.00025 0.00019 + 28 3PZ -0.00033 0.00019 0.00037 + 29 4 H 1S -0.00279 -0.00094 -0.00128 0.17909 + 30 2S -0.00056 -0.00110 -0.00143 0.08876 0.04743 + 31 3PX -0.00032 0.00008 0.00010 0.00827 0.00362 + 32 3PY -0.00008 0.00002 -0.00005 0.00478 0.00209 + 33 3PZ -0.00010 -0.00005 0.00002 0.00687 0.00312 + 31 32 33 + 31 3PX 0.00047 + 32 3PY 0.00025 0.00019 + 33 3PZ 0.00033 0.00019 0.00037 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.07985 + 2 2S -0.30166 1.14141 + 3 3S 0.02367 -0.08874 0.22543 + 4 4S 0.03700 -0.14630 0.22256 0.25843 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01823 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00348 0.01364 -0.02680 -0.05827 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04460 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00884 -0.03610 0.06205 0.14109 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03874 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.01028 -0.04081 0.08351 0.15557 0.00000 + 14 8D 0 -0.00032 0.00126 -0.00251 -0.00405 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01273 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00935 + 19 2 H 1S 0.00710 -0.02677 0.04579 0.00782 0.00000 + 20 2S -0.00103 0.00483 -0.00158 -0.01758 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00136 + 22 3PY -0.00094 0.00371 -0.00561 -0.00249 0.00000 + 23 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00000 + 24 3 H 1S 0.00710 -0.02677 0.04579 0.00782 -0.05364 + 25 2S -0.00103 0.00483 -0.00158 -0.01758 -0.02926 + 26 3PX -0.00081 0.00321 -0.00486 -0.00216 0.00144 + 27 3PY 0.00047 -0.00185 0.00281 0.00125 -0.00162 + 28 3PZ 0.00089 -0.00355 0.00548 0.00519 -0.00218 + 29 4 H 1S 0.00710 -0.02677 0.04579 0.00782 0.05364 + 30 2S -0.00103 0.00483 -0.00158 -0.01758 0.02926 + 31 3PX 0.00081 -0.00321 0.00486 0.00216 0.00144 + 32 3PY 0.00047 -0.00185 0.00281 0.00125 0.00162 + 33 3PZ 0.00089 -0.00355 0.00548 0.00519 0.00218 + 6 7 8 9 10 + 6 5PY 1.01823 + 7 5PZ 0.00000 1.03087 + 8 6PX 0.00000 0.00000 0.13332 + 9 6PY -0.04460 0.00000 0.00000 0.13332 + 10 6PZ 0.00000 -0.07265 0.00000 0.00000 0.19354 + 11 7PX 0.00000 0.00000 0.07671 0.00000 0.00000 + 12 7PY -0.03874 0.00000 0.00000 0.07671 0.00000 + 13 7PZ 0.00000 -0.08753 0.00000 0.00000 0.18484 + 14 8D 0 0.00000 0.00149 0.00000 0.00000 -0.00415 + 15 8D+1 0.00000 0.00000 -0.02844 0.00000 0.00000 + 16 8D-1 0.01273 0.00000 0.00000 -0.02844 0.00000 + 17 8D+2 0.00935 0.00000 0.00000 -0.02032 0.00000 + 18 8D-2 0.00000 0.00000 -0.02032 0.00000 0.00000 + 19 2 H 1S -0.06194 0.03417 0.00000 0.13120 -0.07152 + 20 2S -0.03379 0.01579 0.00000 0.07330 -0.03563 + 21 3PX 0.00000 0.00000 0.00258 0.00000 0.00000 + 22 3PY 0.00237 -0.00252 0.00000 -0.00514 0.00541 + 23 3PZ -0.00252 -0.00050 0.00000 0.00550 0.00086 + 24 3 H 1S 0.03097 0.03417 0.11362 -0.06560 -0.07152 + 25 2S 0.01690 0.01579 0.06348 -0.03665 -0.03563 + 26 3PX -0.00162 -0.00218 -0.00321 0.00334 0.00468 + 27 3PY -0.00042 0.00126 0.00334 0.00065 -0.00270 + 28 3PZ 0.00126 -0.00050 0.00477 -0.00275 0.00086 + 29 4 H 1S 0.03097 0.03417 -0.11362 -0.06560 -0.07152 + 30 2S 0.01690 0.01579 -0.06348 -0.03665 -0.03563 + 31 3PX 0.00162 0.00218 -0.00321 -0.00334 -0.00468 + 32 3PY -0.00042 0.00126 -0.00334 0.00065 -0.00270 + 33 3PZ 0.00126 -0.00050 -0.00477 -0.00275 0.00086 + 11 12 13 14 15 + 11 7PX 0.04431 + 12 7PY 0.00000 0.04431 + 13 7PZ 0.00000 0.00000 0.17970 + 14 8D 0 0.00000 0.00000 -0.00410 0.00010 + 15 8D+1 -0.01641 0.00000 0.00000 0.00000 0.00608 + 16 8D-1 0.00000 -0.01641 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01172 0.00000 0.00000 0.00000 + 18 8D-2 -0.01172 0.00000 0.00000 0.00000 0.00434 + 19 2 H 1S 0.00000 0.07572 -0.06038 0.00114 0.00000 + 20 2S 0.00000 0.04230 -0.03291 0.00071 0.00000 + 21 3PX 0.00149 0.00000 0.00000 0.00000 -0.00055 + 22 3PY 0.00000 -0.00297 0.00431 -0.00007 0.00000 + 23 3PZ 0.00000 0.00318 0.00144 -0.00005 0.00000 + 24 3 H 1S 0.06558 -0.03786 -0.06038 0.00114 -0.02429 + 25 2S 0.03663 -0.02115 -0.03291 0.00071 -0.01357 + 26 3PX -0.00185 0.00193 0.00373 -0.00006 0.00069 + 27 3PY 0.00193 0.00038 -0.00216 0.00004 -0.00072 + 28 3PZ 0.00275 -0.00159 0.00144 -0.00005 -0.00102 + 29 4 H 1S -0.06558 -0.03786 -0.06038 0.00114 0.02429 + 30 2S -0.03663 -0.02115 -0.03291 0.00071 0.01357 + 31 3PX -0.00185 -0.00193 -0.00373 0.00006 0.00069 + 32 3PY -0.00193 0.00038 -0.00216 0.00004 0.00072 + 33 3PZ -0.00275 -0.00159 0.00144 -0.00005 0.00102 + 16 17 18 19 20 + 16 8D-1 0.00608 + 17 8D+2 0.00434 0.00310 + 18 8D-2 0.00000 0.00000 0.00310 + 19 2 H 1S -0.02805 -0.02004 0.00000 0.17909 + 20 2S -0.01567 -0.01120 0.00000 0.08876 0.04743 + 21 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 + 22 3PY 0.00110 0.00078 0.00000 -0.00955 -0.00418 + 23 3PZ -0.00118 -0.00084 0.00000 0.00687 0.00312 + 24 3 H 1S 0.01402 0.01002 -0.01736 -0.01506 -0.01970 + 25 2S 0.00783 0.00560 -0.00970 -0.01970 -0.01316 + 26 3PX -0.00072 -0.00051 0.00049 -0.00058 0.00068 + 27 3PY -0.00014 -0.00010 -0.00051 0.00289 0.00103 + 28 3PZ 0.00059 0.00042 -0.00073 -0.00128 -0.00143 + 29 4 H 1S 0.01402 0.01002 0.01736 -0.01506 -0.01970 + 30 2S 0.00783 0.00560 0.00970 -0.01970 -0.01316 + 31 3PX 0.00072 0.00051 0.00049 0.00058 -0.00068 + 32 3PY -0.00014 -0.00010 0.00051 0.00289 0.00103 + 33 3PZ 0.00059 0.00042 0.00073 -0.00128 -0.00143 + 21 22 23 24 25 + 21 3PX 0.00005 + 22 3PY 0.00000 0.00062 + 23 3PZ 0.00000 -0.00038 0.00037 + 24 3 H 1S 0.00221 -0.00195 -0.00128 0.17909 + 25 2S 0.00123 0.00007 -0.00143 0.08876 0.04743 + 26 3PX -0.00006 0.00023 0.00000 -0.00827 -0.00362 + 27 3PY 0.00007 -0.00023 0.00011 0.00478 0.00209 + 28 3PZ 0.00009 -0.00006 0.00002 0.00687 0.00312 + 29 4 H 1S -0.00221 -0.00195 -0.00128 -0.01506 -0.01970 + 30 2S -0.00123 0.00007 -0.00143 -0.01970 -0.01316 + 31 3PX -0.00006 -0.00023 0.00000 0.00279 0.00056 + 32 3PY -0.00007 -0.00023 0.00011 -0.00094 -0.00110 + 33 3PZ -0.00009 -0.00006 0.00002 -0.00128 -0.00143 + 26 27 28 29 30 + 26 3PX 0.00047 + 27 3PY -0.00025 0.00019 + 28 3PZ -0.00033 0.00019 0.00037 + 29 4 H 1S -0.00279 -0.00094 -0.00128 0.17909 + 30 2S -0.00056 -0.00110 -0.00143 0.08876 0.04743 + 31 3PX -0.00032 0.00008 0.00010 0.00827 0.00362 + 32 3PY -0.00008 0.00002 -0.00005 0.00478 0.00209 + 33 3PZ -0.00010 -0.00005 0.00002 0.00687 0.00312 + 31 32 33 + 31 3PX 0.00047 + 32 3PY 0.00025 0.00019 + 33 3PZ 0.00033 0.00019 0.00037 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.15970 + 2 2S -0.16084 2.28281 + 3 3S -0.00181 -0.03146 0.45086 + 4 4S 0.00296 -0.08293 0.37858 0.51687 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03646 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02814 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00690 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00005 -0.00185 0.02229 0.00528 0.00000 + 20 2S -0.00003 0.00118 -0.00145 -0.02259 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00001 -0.00031 0.00253 0.00077 0.00000 + 23 3PZ 0.00000 -0.00019 0.00160 0.00103 0.00000 + 24 3 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267 + 25 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160 + 26 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008 + 27 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007 + 28 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012 + 29 4 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267 + 30 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160 + 31 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008 + 32 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007 + 33 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012 + 6 7 8 9 10 + 6 5PY 2.03646 + 7 5PZ 0.00000 2.06175 + 8 6PX 0.00000 0.00000 0.26664 + 9 6PY -0.02814 0.00000 0.00000 0.26664 + 10 6PZ 0.00000 -0.04584 0.00000 0.00000 0.38708 + 11 7PX 0.00000 0.00000 0.09837 0.00000 0.00000 + 12 7PY -0.00690 0.00000 0.00000 0.09837 0.00000 + 13 7PZ 0.00000 -0.01560 0.00000 0.00000 0.23701 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00356 -0.00127 0.00000 0.07789 0.02752 + 20 2S -0.00213 -0.00064 0.00000 0.03842 0.01210 + 21 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 22 3PY -0.00020 -0.00017 0.00000 0.00229 0.00252 + 23 3PZ -0.00017 0.00001 0.00000 0.00257 -0.00002 + 24 3 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752 + 25 2S -0.00053 -0.00064 0.02881 0.00960 0.01210 + 26 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189 + 27 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063 + 28 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002 + 29 4 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752 + 30 2S -0.00053 -0.00064 0.02881 0.00960 0.01210 + 31 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189 + 32 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063 + 33 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002 + 11 12 13 14 15 + 11 7PX 0.08862 + 12 7PY 0.00000 0.08862 + 13 7PZ 0.00000 0.00000 0.35940 + 14 8D 0 0.00000 0.00000 0.00000 0.00019 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01216 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.06420 0.03318 -0.00005 0.00000 + 20 2S 0.00000 0.04315 0.02176 -0.00001 0.00000 + 21 3PX 0.00057 0.00000 0.00000 0.00000 0.00019 + 22 3PY 0.00000 0.00004 0.00112 0.00002 0.00000 + 23 3PZ 0.00000 0.00082 0.00031 0.00002 0.00000 + 24 3 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377 + 25 2S 0.03236 0.01079 0.02176 -0.00001 0.00289 + 26 3PX -0.00016 0.00033 0.00084 0.00001 0.00021 + 27 3PY 0.00033 0.00011 0.00028 0.00000 0.00027 + 28 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003 + 29 4 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377 + 30 2S 0.03236 0.01079 0.02176 -0.00001 0.00289 + 31 3PX -0.00016 0.00033 0.00084 0.00001 0.00021 + 32 3PY 0.00033 0.00011 0.00028 0.00000 0.00027 + 33 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003 + 16 17 18 19 20 + 16 8D-1 0.01216 + 17 8D+2 0.00000 0.00621 + 18 8D-2 0.00000 0.00000 0.00621 + 19 2 H 1S 0.01836 0.01012 0.00000 0.35819 + 20 2S 0.00386 0.00213 0.00000 0.12157 0.09486 + 21 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 22 3PY 0.00057 0.00011 0.00000 0.00000 0.00000 + 23 3PZ 0.00003 0.00037 0.00000 0.00000 0.00000 + 24 3 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608 + 25 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037 + 26 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008 + 27 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020 + 28 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000 + 29 4 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608 + 30 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037 + 31 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008 + 32 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020 + 33 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00010 + 22 3PY 0.00000 0.00123 + 23 3PZ 0.00000 0.00000 0.00073 + 24 3 H 1S 0.00007 0.00010 0.00000 0.35819 + 25 2S 0.00014 -0.00001 0.00000 0.12157 0.09486 + 26 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4 H 1S 0.00007 0.00010 0.00000 -0.00070 -0.00608 + 30 2S 0.00014 -0.00001 0.00000 -0.00608 -0.01037 + 31 3PX 0.00000 0.00001 0.00000 0.00016 0.00013 + 32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3PX 0.00095 + 27 3PY 0.00000 0.00038 + 28 3PZ 0.00000 0.00000 0.00073 + 29 4 H 1S 0.00016 0.00000 0.00000 0.35819 + 30 2S 0.00013 0.00000 0.00000 0.12157 0.09486 + 31 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00095 + 32 3PY 0.00000 0.00038 + 33 3PZ 0.00000 0.00000 0.00073 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00407 1.00203 1.00203 0.00000 + 3 3S 0.87107 0.43554 0.43554 0.00000 + 4 4S 0.76897 0.38448 0.38448 0.00000 + 5 5PX 1.99231 0.99615 0.99615 0.00000 + 6 5PY 1.99231 0.99615 0.99615 0.00000 + 7 5PZ 1.99409 0.99705 0.99705 0.00000 + 8 6PX 0.51967 0.25983 0.25983 0.00000 + 9 6PY 0.51967 0.25983 0.25983 0.00000 + 10 6PZ 0.70460 0.35230 0.35230 0.00000 + 11 7PX 0.34325 0.17163 0.17163 0.00000 + 12 7PY 0.34325 0.17163 0.17163 0.00000 + 13 7PZ 0.74990 0.37495 0.37495 0.00000 + 14 8D 0 0.00011 0.00006 0.00006 0.00000 + 15 8D+1 0.04668 0.02334 0.02334 0.00000 + 16 8D-1 0.04668 0.02334 0.02334 0.00000 + 17 8D+2 0.02496 0.01248 0.01248 0.00000 + 18 8D-2 0.02496 0.01248 0.01248 0.00000 + 19 2 H 1S 0.71867 0.35933 0.35933 0.00000 + 20 2S 0.27952 0.13976 0.13976 0.00000 + 21 3PX 0.00176 0.00088 0.00088 0.00000 + 22 3PY 0.01074 0.00537 0.00537 0.00000 + 23 3PZ 0.00711 0.00356 0.00356 0.00000 + 24 3 H 1S 0.71867 0.35933 0.35933 0.00000 + 25 2S 0.27952 0.13976 0.13976 0.00000 + 26 3PX 0.00849 0.00425 0.00425 0.00000 + 27 3PY 0.00400 0.00200 0.00200 0.00000 + 28 3PZ 0.00711 0.00356 0.00356 0.00000 + 29 4 H 1S 0.71867 0.35933 0.35933 0.00000 + 30 2S 0.27952 0.13976 0.13976 0.00000 + 31 3PX 0.00849 0.00425 0.00425 0.00000 + 32 3PY 0.00400 0.00200 0.00200 0.00000 + 33 3PZ 0.00711 0.00356 0.00356 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 P 13.852250 0.364793 0.364793 0.364793 + 2 H 0.364793 0.698254 -0.022629 -0.022629 + 3 H 0.364793 -0.022629 0.698254 -0.022629 + 4 H 0.364793 -0.022629 -0.022629 0.698254 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 P 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.053371 0.000000 + 2 H -0.017790 0.000000 + 3 H -0.017790 0.000000 + 4 H -0.017790 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + Electronic spatial extent (au): = 55.3699 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7205 Tot= 0.7205 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.8478 YY= -14.8478 ZZ= -17.0759 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7427 YY= 0.7427 ZZ= -1.4854 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.1828 ZZZ= -1.6593 XYY= 0.0000 + XXY= 0.1828 XXZ= -0.1614 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1614 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -31.0211 YYYY= -31.0211 ZZZZ= -34.5731 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5098 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.3404 XXZZ= -10.4840 YYZZ= -10.4840 + XXYZ= 0.5098 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.751352843320D+01 E-N=-8.506001570726D+02 KE= 3.423831434837D+02 + Symmetry A' KE= 3.108239635281D+02 + Symmetry A" KE= 3.155917995559D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.950315 106.213634 + 2 (A1)--O -7.492415 15.855327 + 3 (E)--O -5.386221 14.770446 + 4 (E)--O -5.386221 14.770446 + 5 (A1)--O -5.384640 14.782757 + 6 (A1)--O -0.854766 1.452347 + 7 (E)--O -0.516942 1.009144 + 8 (E)--O -0.516942 1.009144 + 9 (A1)--O -0.386903 1.328327 + 10 (E)--V 0.171621 0.771102 + 11 (E)--V 0.171621 0.771102 + 12 (A1)--V 0.176154 0.800903 + 13 (E)--V 0.454495 1.068586 + 14 (E)--V 0.454495 1.068586 + 15 (A1)--V 0.583867 2.053364 + 16 (A1)--V 0.627537 1.340519 + 17 (E)--V 0.634488 1.254667 + 18 (E)--V 0.634488 1.254667 + 19 (E)--V 0.721812 2.344654 + 20 (E)--V 0.721812 2.344654 + 21 (A1)--V 0.782494 2.544090 + 22 (A1)--V 0.875876 1.723264 + 23 (E)--V 1.165396 2.012637 + 24 (E)--V 1.165396 2.012637 + 25 (A2)--V 1.529669 1.907091 + 26 (E)--V 1.607270 1.994863 + 27 (E)--V 1.607270 1.994863 + 28 (E)--V 1.803979 2.220383 + 29 (E)--V 1.803979 2.220383 + 30 (A1)--V 1.911852 2.401657 + 31 (A1)--V 2.281353 3.478354 + 32 (E)--V 2.351218 3.431799 + 33 (E)--V 2.351218 3.431799 + Total kinetic energy from orbitals= 3.423831434837D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3P1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.4220557 + 2,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2 + ,122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.47 + 03439\MP2=-342.6051642\MP3=-342.6293284\PUHF=-342.4703439\PMP2-0=-342. + 6051642\MP4SDQ=-342.6332769\CCSD=-342.6339892\CCSD(T)=-342.6376242\RMS + D=1.519e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ + + + ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND + IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED + AND SO TRANSFORMED IT IS LITERATURE. + + -- JOHN BURROUGHS + Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:04 2019. diff --git a/Ref/Molecules/g09/VDZ/PH3.xyz b/Ref/Molecules/g09/VDZ/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/Ref/Molecules/g09/VDZ/S2.inp b/Ref/Molecules/g09/VDZ/S2.inp new file mode 100644 index 0000000..a483ace --- /dev/null +++ b/Ref/Molecules/g09/VDZ/S2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/Ref/Molecules/g09/VDZ/S2.out b/Ref/Molecules/g09/VDZ/S2.out new file mode 100644 index 0000000..c0dd89e --- /dev/null +++ b/Ref/Molecules/g09/VDZ/S2.out @@ -0,0 +1,1605 @@ + Entering Gaussian System, Link 0=g09 + Input=S2.inp + Output=S2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40013.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40014. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:04 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + S 1 R + Variables: + R 1.91216 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 32 32 + AtmWgt= 31.9720718 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 + Leave Link 101 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.912155 + --------------------------------------------------------------------- + Stoichiometry S2(3) + Framework group D*H[C*(S.S)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.956078 + 2 16 0 0.000000 0.000000 -0.956078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 + Leave Link 202 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 17 alpha electrons 15 beta electrons + nuclear repulsion energy 70.8464211727 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 2.94D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -794.227187652023 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) + (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1112104. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -795.033334445510 + DIIS: error= 5.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -795.033334445510 IErMin= 1 ErrMin= 5.51D-02 + ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-02 BMatP= 5.53D-02 + IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.279 Goal= None Shift= 0.000 + GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.80D-03 MaxDP=2.42D-02 OVMax= 2.14D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -795.040994249038 Delta-E= -0.007659803529 Rises=F Damp=T + DIIS: error= 2.81D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -795.040994249038 IErMin= 2 ErrMin= 2.81D-02 + ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 5.53D-02 + IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 + Coeff-Com: -0.105D+01 0.205D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.753D+00 0.175D+01 + Gap= 0.273 Goal= None Shift= 0.000 + RMSDP=1.60D-03 MaxDP=1.33D-02 DE=-7.66D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -795.049297134622 Delta-E= -0.008302885584 Rises=F Damp=F + DIIS: error= 9.77D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -795.049297134622 IErMin= 3 ErrMin= 9.77D-04 + ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.45D-02 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 + Coeff-Com: 0.347D+00-0.697D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.344D+00-0.690D+00 0.135D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.18D-04 MaxDP=1.40D-03 DE=-8.30D-03 OVMax= 3.40D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -795.049333977951 Delta-E= -0.000036843328 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -795.049333977951 IErMin= 4 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 1.79D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: 0.107D+00-0.211D+00 0.175D+00 0.929D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.107D+00-0.211D+00 0.175D+00 0.929D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=4.08D-05 MaxDP=3.50D-04 DE=-3.68D-05 OVMax= 2.60D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -795.049335183841 Delta-E= -0.000001205890 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -795.049335183841 IErMin= 5 ErrMin= 3.49D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 7.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00 + Coeff: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=5.41D-06 MaxDP=3.28D-05 DE=-1.21D-06 OVMax= 2.16D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -795.049335219071 Delta-E= -0.000000035230 Rises=F Damp=F + DIIS: error= 5.46D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -795.049335219071 IErMin= 6 ErrMin= 5.46D-06 + ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 3.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01 + Coeff: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.07D-05 DE=-3.52D-08 OVMax= 1.95D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -795.049335220567 Delta-E= -0.000000001496 Rises=F Damp=F + DIIS: error= 8.92D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -795.049335220567 IErMin= 7 ErrMin= 8.92D-07 + ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 9.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01 + Coeff-Com: 0.986D+00 + Coeff: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01 + Coeff: 0.986D+00 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=2.18D-07 MaxDP=1.96D-06 DE=-1.50D-09 OVMax= 4.88D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -795.049335220594 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -795.049335220594 IErMin= 8 ErrMin= 1.06D-07 + ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 2.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01 + Coeff-Com: -0.154D+00 0.117D+01 + Coeff: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01 + Coeff: -0.154D+00 0.117D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=4.81D-07 DE=-2.64D-11 OVMax= 1.14D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -795.049335220595 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.35D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -795.049335220595 IErMin= 9 ErrMin= 2.35D-08 + ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 4.52D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02 + Coeff-Com: 0.154D-01-0.320D+00 0.130D+01 + Coeff: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02 + Coeff: 0.154D-01-0.320D+00 0.130D+01 + Gap= 0.274 Goal= None Shift= 0.000 + RMSDP=7.61D-09 MaxDP=4.73D-08 DE=-6.82D-13 OVMax= 2.81D-08 + + SCF Done: E(ROHF) = -795.049335221 A.U. after 9 cycles + NFock= 9 Conv=0.76D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.950597607870D+02 PE=-2.034998378113D+03 EE= 3.740428609329D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.50D-04 + Largest core mixing into a valence orbital is 2.33D-04 + Largest valence mixing into a core orbital is 3.87D-04 + Largest core mixing into a valence orbital is 2.73D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 17 NBE= 15 NFC= 10 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.6455210424D-02 + Leave Link 801 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33342875 + LASXX= 6117 LTotXX= 6117 LenRXX= 13659 + LTotAB= 7542 MaxLAS= 77714 LenRXY= 0 + NonZer= 19776 LenScr= 720896 LnRSAI= 77714 + LnScr1= 720896 LExtra= 0 Total= 1533165 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33342875 + LASXX= 4769 LTotXX= 4769 LenRXX= 7869 + LTotAB= 3100 MaxLAS= 55510 LenRXY= 0 + NonZer= 12638 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1505171 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1536687794D-01 E2= -0.3550979504D-01 + alpha-beta T2 = 0.8367463690D-01 E2= -0.1774568986D+00 + beta-beta T2 = 0.2564298636D-01 E2= -0.3749788272D-01 + ANorm= 0.1063070457D+01 + E2 = -0.2569197868D+00 EUMP2 = -0.79530625500735D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.79504933522D+03 E(PMP2)= -0.79530625501D+03 + Leave Link 804 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.22010825D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.4373224D-02 conv= 1.00D-05. + RLE energy= -0.2492167885 + E3= -0.14165813D-01 EROMP3= -0.79532042082D+03 + E4(SDQ)= -0.91074783D-03 ROMP4(SDQ)= -0.79532133157D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24896746 E(Corr)= -795.29830268 + NORM(A)= 0.10586468D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.1150160D-01 conv= 1.00D-05. + RLE energy= -0.2543791295 + DE(Corr)= -0.26291130 E(CORR)= -795.31224653 Delta=-1.39D-02 + NORM(A)= 0.10604431D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.8028755D-01 conv= 1.00D-05. + RLE energy= -0.2628600586 + DE(Corr)= -0.26556032 E(CORR)= -795.31489554 Delta=-2.65D-03 + NORM(A)= 0.10648397D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6340576D-01 conv= 1.00D-05. + RLE energy= -0.2699990248 + DE(Corr)= -0.26783780 E(CORR)= -795.31717302 Delta=-2.28D-03 + NORM(A)= 0.10692794D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.1354444D-02 conv= 1.00D-05. + RLE energy= -0.2709848707 + DE(Corr)= -0.27071780 E(CORR)= -795.32005302 Delta=-2.88D-03 + NORM(A)= 0.10700111D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.5936012D-03 conv= 1.00D-05. + RLE energy= -0.2711306761 + DE(Corr)= -0.27106913 E(CORR)= -795.32040435 Delta=-3.51D-04 + NORM(A)= 0.10701343D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.7939128D-04 conv= 1.00D-05. + RLE energy= -0.2711262397 + DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta=-5.82D-05 + NORM(A)= 0.10701365D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5925651D-04 conv= 1.00D-05. + RLE energy= -0.2711277465 + DE(Corr)= -0.27112789 E(CORR)= -795.32046311 Delta=-5.86D-07 + NORM(A)= 0.10701374D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9915156D-05 conv= 1.00D-05. + RLE energy= -0.2711273537 + DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta= 5.87D-07 + NORM(A)= 0.10701373D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 9.4317468D-06 conv= 1.00D-05. + RLE energy= -0.2711274503 + DE(Corr)= -0.27112743 E(CORR)= -795.32046265 Delta=-1.36D-07 + NORM(A)= 0.10701373D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.7053490D-06 conv= 1.00D-05. + RLE energy= -0.2711274071 + DE(Corr)= -0.27112741 E(CORR)= -795.32046263 Delta= 2.66D-08 + NORM(A)= 0.10701373D+01 + CI/CC converged in 11 iterations to DelEn= 2.66D-08 Conv= 1.00D-07 ErrA1= 2.71D-06 Conv= 1.00D-05 + Largest amplitude= 9.47D-02 + Time for triples= 4.88 seconds. + T4(CCSD)= -0.10414339D-01 + T5(CCSD)= -0.32075947D-04 + CCSD(T)= -0.79533090904D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 9.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534 + Alpha occ. eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813 + Alpha occ. eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989 + Alpha occ. eigenvalues -- -0.36941 -0.36941 + Alpha virt. eigenvalues -- 0.14001 0.46738 0.58423 0.58423 0.62100 + Alpha virt. eigenvalues -- 0.63004 0.65315 0.65315 0.68667 0.68667 + Alpha virt. eigenvalues -- 0.70483 0.70483 0.81654 0.81654 0.88042 + Alpha virt. eigenvalues -- 1.05646 1.09182 1.09182 1.49754 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534 + 1 1 S 1S 0.70800 0.70800 -0.19452 -0.19448 -0.00121 + 2 2S -0.00317 -0.00315 0.73203 0.73244 0.00450 + 3 3S 0.00050 0.00058 0.02334 0.02473 -0.00093 + 4 4S -0.00025 -0.00052 -0.00638 -0.01171 0.00004 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00004 -0.00004 -0.00380 -0.00363 0.70425 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 -0.00001 -0.00085 -0.00117 0.00816 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00001 0.00016 0.00036 0.00321 -0.00048 + 14 8D 0 -0.00002 -0.00001 -0.00034 0.00032 -0.00047 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.70800 -0.70800 -0.19452 0.19448 -0.00121 + 20 2S -0.00317 0.00315 0.73203 -0.73244 0.00450 + 21 3S 0.00050 -0.00058 0.02334 -0.02473 -0.00093 + 22 4S -0.00025 0.00052 -0.00638 0.01171 0.00004 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00004 -0.00004 0.00380 -0.00363 -0.70425 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 -0.00001 0.00085 -0.00117 -0.00816 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00001 0.00016 -0.00036 0.00321 0.00048 + 32 8D 0 -0.00002 0.00001 -0.00034 -0.00032 -0.00047 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O + Eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813 + 1 1 S 1S -0.00110 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00413 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00066 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.00008 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.70467 0.00000 0.00000 0.70468 + 6 5PY 0.00000 0.00000 0.70467 0.70468 0.00000 + 7 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00730 0.00000 0.00000 0.00731 + 9 6PY 0.00000 0.00000 0.00730 0.00731 0.00000 + 10 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.00027 0.00000 0.00000 -0.00020 + 12 7PY 0.00000 0.00000 -0.00027 -0.00020 0.00000 + 13 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00052 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.00020 0.00000 0.00000 -0.00021 + 16 8D-1 0.00000 0.00000 -0.00020 -0.00021 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00110 0.00000 0.00000 0.00000 0.00000 + 20 2S -0.00413 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00066 0.00000 0.00000 0.00000 0.00000 + 22 4S 0.00008 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.70467 0.00000 0.00000 -0.70468 + 24 5PY 0.00000 0.00000 0.70467 -0.70468 0.00000 + 25 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00730 0.00000 0.00000 -0.00731 + 27 6PY 0.00000 0.00000 0.00730 -0.00731 0.00000 + 28 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 -0.00027 0.00000 0.00000 0.00020 + 30 7PY 0.00000 0.00000 -0.00027 0.00020 0.00000 + 31 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00052 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00020 0.00000 0.00000 -0.00021 + 34 8D-1 0.00000 0.00000 0.00020 -0.00021 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989 + 1 1 S 1S 0.05283 0.05607 0.01657 0.00000 0.00000 + 2 2S -0.19351 -0.20741 -0.07184 0.00000 0.00000 + 3 3S 0.33871 0.37006 0.09687 0.00000 0.00000 + 4 4S 0.28385 0.42405 0.25457 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227 + 7 5PZ 0.06416 -0.05044 -0.18563 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.39451 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.39451 + 10 6PZ -0.13123 0.11058 0.42942 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.32710 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.32710 + 13 7PZ -0.03911 0.05563 0.26479 0.00000 0.00000 + 14 8D 0 0.04304 -0.01514 -0.06282 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.05889 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05889 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.05283 -0.05607 0.01657 0.00000 0.00000 + 20 2S -0.19351 0.20741 -0.07184 0.00000 0.00000 + 21 3S 0.33871 -0.37006 0.09687 0.00000 0.00000 + 22 4S 0.28385 -0.42405 0.25457 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227 + 25 5PZ -0.06416 -0.05044 0.18563 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.39451 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.39451 + 28 6PZ 0.13123 0.11058 -0.42942 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.32710 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.32710 + 31 7PZ 0.03911 0.05563 -0.26479 0.00000 0.00000 + 32 8D 0 0.04304 0.01514 -0.06282 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.05889 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.05889 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- -0.36941 -0.36941 0.14001 0.46738 0.58423 + 1 1 S 1S 0.00000 0.00000 -0.02345 0.02501 0.00000 + 2 2S 0.00000 0.00000 0.12157 0.08073 0.00000 + 3 3S 0.00000 0.00000 -0.11485 0.47262 0.00000 + 4 4S 0.00000 0.00000 -0.89230 -0.35050 0.00000 + 5 5PX -0.18987 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.18987 0.00000 0.00000 0.06745 + 7 5PZ 0.00000 0.00000 -0.14142 0.08278 0.00000 + 8 6PX 0.45349 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.45349 0.00000 0.00000 -0.30849 + 10 6PZ 0.00000 0.00000 0.31351 -0.42247 0.00000 + 11 7PX 0.46289 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.46289 0.00000 0.00000 0.38318 + 13 7PZ 0.00000 0.00000 1.08310 0.57156 0.00000 + 14 8D 0 0.00000 0.00000 0.08134 0.38398 0.00000 + 15 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.02980 0.00000 0.00000 0.58739 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.02345 0.02501 0.00000 + 20 2S 0.00000 0.00000 -0.12157 0.08073 0.00000 + 21 3S 0.00000 0.00000 0.11485 0.47262 0.00000 + 22 4S 0.00000 0.00000 0.89230 -0.35050 0.00000 + 23 5PX 0.18987 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.18987 0.00000 0.00000 0.06745 + 25 5PZ 0.00000 0.00000 -0.14142 -0.08278 0.00000 + 26 6PX -0.45349 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 -0.45349 0.00000 0.00000 -0.30849 + 28 6PZ 0.00000 0.00000 0.31351 0.42247 0.00000 + 29 7PX -0.46289 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -0.46289 0.00000 0.00000 0.38318 + 31 7PZ 0.00000 0.00000 1.08310 -0.57156 0.00000 + 32 8D 0 0.00000 0.00000 -0.08134 0.38398 0.00000 + 33 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.02980 0.00000 0.00000 -0.58739 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V + Eigenvalues -- 0.58423 0.62100 0.63004 0.65315 0.65315 + 1 1 S 1S 0.00000 -0.06755 -0.02380 0.00000 0.00000 + 2 2S 0.00000 -0.10912 -0.00603 0.00000 0.00000 + 3 3S 0.00000 -1.10023 -0.34269 0.00000 0.00000 + 4 4S 0.00000 1.12739 -0.26796 0.00000 0.00000 + 5 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228 + 7 5PZ 0.00000 0.10711 0.21057 0.00000 0.00000 + 8 6PX -0.30849 0.00000 0.00000 0.82726 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.82726 + 10 6PZ 0.00000 -0.43622 -0.78545 0.00000 0.00000 + 11 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473 + 13 7PZ 0.00000 0.47750 1.14403 0.00000 0.00000 + 14 8D 0 0.00000 -0.01426 -0.24403 0.00000 0.00000 + 15 8D+1 0.58739 0.00000 0.00000 0.25582 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.25582 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 -0.06755 0.02380 0.00000 0.00000 + 20 2S 0.00000 -0.10912 0.00603 0.00000 0.00000 + 21 3S 0.00000 -1.10023 0.34269 0.00000 0.00000 + 22 4S 0.00000 1.12739 0.26796 0.00000 0.00000 + 23 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228 + 25 5PZ 0.00000 -0.10711 0.21057 0.00000 0.00000 + 26 6PX -0.30849 0.00000 0.00000 0.82726 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.82726 + 28 6PZ 0.00000 0.43622 -0.78545 0.00000 0.00000 + 29 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473 + 31 7PZ 0.00000 -0.47750 1.14403 0.00000 0.00000 + 32 8D 0 0.00000 -0.01426 0.24403 0.00000 0.00000 + 33 8D+1 -0.58739 0.00000 0.00000 -0.25582 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.25582 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (DLTU)-- + Eigenvalues -- 0.68667 0.68667 0.70483 0.70483 0.81654 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.21292 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.21292 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX -0.87180 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.87180 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 1.04556 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 1.04556 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.69210 0.72314 + 19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PX -0.21292 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 -0.21292 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.87180 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.87180 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX -1.04556 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 -1.04556 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.69210 -0.72314 + 31 32 33 34 35 + (DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.81654 0.88042 1.05646 1.09182 1.09182 + 1 1 S 1S 0.00000 -0.08024 -0.03651 0.00000 0.00000 + 2 2S 0.00000 -0.27084 -0.07772 0.00000 0.00000 + 3 3S 0.00000 -1.52850 -0.63755 0.00000 0.00000 + 4 4S 0.00000 2.85082 0.35716 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01715 + 6 5PY 0.00000 0.00000 0.00000 -0.01715 0.00000 + 7 5PZ 0.00000 -0.10683 -0.14802 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.12789 + 9 6PY 0.00000 0.00000 0.00000 0.12789 0.00000 + 10 6PZ 0.00000 0.41132 0.70464 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.41600 + 12 7PY 0.00000 0.00000 0.00000 -0.41600 0.00000 + 13 7PZ 0.00000 -1.43785 -0.59661 0.00000 0.00000 + 14 8D 0 0.00000 -0.07970 0.54177 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032 + 16 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000 + 17 8D+2 0.72314 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.08024 -0.03651 0.00000 0.00000 + 20 2S 0.00000 0.27084 -0.07772 0.00000 0.00000 + 21 3S 0.00000 1.52850 -0.63755 0.00000 0.00000 + 22 4S 0.00000 -2.85082 0.35716 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.01715 + 24 5PY 0.00000 0.00000 0.00000 0.01715 0.00000 + 25 5PZ 0.00000 -0.10683 0.14802 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.12789 + 27 6PY 0.00000 0.00000 0.00000 -0.12789 0.00000 + 28 6PZ 0.00000 0.41132 -0.70464 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.41600 + 30 7PY 0.00000 0.00000 0.00000 0.41600 0.00000 + 31 7PZ 0.00000 -1.43785 0.59661 0.00000 0.00000 + 32 8D 0 0.00000 0.07970 0.54177 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032 + 34 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000 + 35 8D+2 -0.72314 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 1.49754 + 1 1 S 1S -0.02675 + 2 2S -0.29737 + 3 3S -0.82852 + 4 4S 2.57037 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.12363 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.43174 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -1.38670 + 14 8D 0 1.09574 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 S 1S 0.02675 + 20 2S 0.29737 + 21 3S 0.82852 + 22 4S -2.57037 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.12363 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ -0.43174 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.38670 + 32 8D 0 -1.09574 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08440 + 2 2S -0.31237 1.15802 + 3 3S 0.03167 -0.11406 0.26221 + 4 4S 0.04597 -0.17441 0.27729 0.32537 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05886 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.14377 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14457 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000 + 14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00420 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000 + 20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000 + 21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000 + 22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00639 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.01814 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.03148 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000 + 32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01581 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.05886 + 7 5PZ 0.00000 1.03357 + 8 6PX 0.00000 0.00000 0.36140 + 9 6PY -0.14377 0.00000 0.00000 0.36140 + 10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398 + 11 7PX 0.00000 0.00000 0.33896 0.00000 0.00000 + 12 7PY -0.14457 0.00000 0.00000 0.33896 0.00000 + 13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498 + 14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431 + 15 8D+1 0.00000 0.00000 -0.00972 0.00000 0.00000 + 16 8D-1 0.00420 0.00000 0.00000 -0.00972 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607 + 20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772 + 21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377 + 22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517 + 23 5PX 0.00000 0.00000 0.01814 0.00000 0.00000 + 24 5PY -0.00639 0.00000 0.00000 0.01814 0.00000 + 25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240 + 26 6PX 0.00000 0.00000 -0.05002 0.00000 0.00000 + 27 6PY 0.01814 0.00000 0.00000 -0.05002 0.00000 + 28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939 + 29 7PX 0.00000 0.00000 -0.08087 0.00000 0.00000 + 30 7PY 0.03148 0.00000 0.00000 -0.08087 0.00000 + 31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269 + 32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095 + 33 8D+1 0.00000 0.00000 0.03675 0.00000 0.00000 + 34 8D-1 -0.01581 0.00000 0.00000 0.03675 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.32126 + 12 7PY 0.00000 0.32126 + 13 7PZ 0.00000 0.00000 0.07475 + 14 8D 0 0.00000 0.00000 -0.01916 0.00603 + 15 8D+1 -0.00547 0.00000 0.00000 0.00000 0.00436 + 16 8D-1 0.00000 -0.00547 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000 + 20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000 + 21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000 + 22 4S 0.00000 0.00000 0.03275 0.00265 0.00000 + 23 5PX 0.03148 0.00000 0.00000 0.00000 0.01581 + 24 5PY 0.00000 0.03148 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000 + 26 6PX -0.08087 0.00000 0.00000 0.00000 -0.03675 + 27 6PY 0.00000 -0.08087 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000 + 29 7PX -0.10727 0.00000 0.00000 0.00000 -0.03306 + 30 7PY 0.00000 -0.10727 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000 + 32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000 + 33 8D+1 0.03306 0.00000 0.00000 0.00000 -0.00258 + 34 8D-1 0.00000 0.03306 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00436 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 1.08440 + 20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802 + 21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406 + 22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01581 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.03675 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.03306 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038 + 32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00258 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26221 + 22 4S 0.27729 0.32537 + 23 5PX 0.00000 0.00000 1.05886 + 24 5PY 0.00000 0.00000 0.00000 1.05886 + 25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357 + 26 6PX 0.00000 0.00000 -0.14377 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.14377 0.00000 + 28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236 + 29 7PX 0.00000 0.00000 -0.14457 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.14457 0.00000 + 31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499 + 32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449 + 33 8D+1 0.00000 0.00000 -0.00420 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00420 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.36140 + 27 6PY 0.00000 0.36140 + 28 6PZ 0.00000 0.00000 0.21398 + 29 7PX 0.33896 0.00000 0.00000 0.32126 + 30 7PY 0.00000 0.33896 0.00000 0.00000 0.32126 + 31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000 + 33 8D+1 0.00972 0.00000 0.00000 0.00547 0.00000 + 34 8D-1 0.00000 0.00972 0.00000 0.00000 0.00547 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.07475 + 32 8D 0 0.01916 0.00603 + 33 8D+1 0.00000 0.00000 0.00436 + 34 8D-1 0.00000 0.00000 0.00000 0.00436 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08440 + 2 2S -0.31237 1.15802 + 3 3S 0.03167 -0.11406 0.26221 + 4 4S 0.04597 -0.17441 0.27729 0.32537 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.02281 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05766 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05668 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000 + 14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00986 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000 + 20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000 + 21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000 + 22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.02966 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.06797 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05641 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000 + 32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01015 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.02281 + 7 5PZ 0.00000 1.03357 + 8 6PX 0.00000 0.00000 0.15574 + 9 6PY -0.05766 0.00000 0.00000 0.15574 + 10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398 + 11 7PX 0.00000 0.00000 0.12904 0.00000 0.00000 + 12 7PY -0.05668 0.00000 0.00000 0.12904 0.00000 + 13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498 + 14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431 + 15 8D+1 0.00000 0.00000 -0.02324 0.00000 0.00000 + 16 8D-1 0.00986 0.00000 0.00000 -0.02324 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607 + 20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772 + 21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377 + 22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517 + 23 5PX 0.00000 0.00000 -0.06797 0.00000 0.00000 + 24 5PY 0.02966 0.00000 0.00000 -0.06797 0.00000 + 25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240 + 26 6PX 0.00000 0.00000 0.15563 0.00000 0.00000 + 27 6PY -0.06797 0.00000 0.00000 0.15563 0.00000 + 28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939 + 29 7PX 0.00000 0.00000 0.12904 0.00000 0.00000 + 30 7PY -0.05641 0.00000 0.00000 0.12904 0.00000 + 31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269 + 32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095 + 33 8D+1 0.00000 0.00000 0.02323 0.00000 0.00000 + 34 8D-1 -0.01015 0.00000 0.00000 0.02323 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.10700 + 12 7PY 0.00000 0.10700 + 13 7PZ 0.00000 0.00000 0.07475 + 14 8D 0 0.00000 0.00000 -0.01916 0.00603 + 15 8D+1 -0.01926 0.00000 0.00000 0.00000 0.00347 + 16 8D-1 0.00000 -0.01926 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000 + 20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000 + 21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000 + 22 4S 0.00000 0.00000 0.03275 0.00265 0.00000 + 23 5PX -0.05641 0.00000 0.00000 0.00000 0.01015 + 24 5PY 0.00000 -0.05641 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000 + 26 6PX 0.12904 0.00000 0.00000 0.00000 -0.02323 + 27 6PY 0.00000 0.12904 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000 + 29 7PX 0.10700 0.00000 0.00000 0.00000 -0.01926 + 30 7PY 0.00000 0.10700 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000 + 32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000 + 33 8D+1 0.01926 0.00000 0.00000 0.00000 -0.00347 + 34 8D-1 0.00000 0.01926 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00347 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 1.08440 + 20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802 + 21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406 + 22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01015 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02323 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.01926 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038 + 32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00347 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26221 + 22 4S 0.27729 0.32537 + 23 5PX 0.00000 0.00000 1.02281 + 24 5PY 0.00000 0.00000 0.00000 1.02281 + 25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357 + 26 6PX 0.00000 0.00000 -0.05766 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.05766 0.00000 + 28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236 + 29 7PX 0.00000 0.00000 -0.05668 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.05668 0.00000 + 31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499 + 32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449 + 33 8D+1 0.00000 0.00000 -0.00986 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.00986 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.15574 + 27 6PY 0.00000 0.15574 + 28 6PZ 0.00000 0.00000 0.21398 + 29 7PX 0.12904 0.00000 0.00000 0.10700 + 30 7PY 0.00000 0.12904 0.00000 0.00000 0.10700 + 31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000 + 33 8D+1 0.02324 0.00000 0.00000 0.01926 0.00000 + 34 8D-1 0.00000 0.02324 0.00000 0.00000 0.01926 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.07475 + 32 8D 0 0.01916 0.00603 + 33 8D+1 0.00000 0.00000 0.00347 + 34 8D-1 0.00000 0.00000 0.00000 0.00347 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16879 + 2 2S -0.16977 2.31604 + 3 3S -0.00290 -0.03911 0.52443 + 4 4S 0.00399 -0.10360 0.46971 0.65074 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.08167 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06678 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01797 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 + 20 2S 0.00000 0.00000 0.00003 0.00160 0.00000 + 21 3S 0.00000 0.00003 -0.00211 -0.01445 0.00000 + 22 4S -0.00006 0.00160 -0.01445 -0.02478 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00030 0.00032 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00008 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00001 -0.00043 0.01183 -0.01028 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00039 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00001 0.00050 0.00706 -0.03546 0.00000 + 32 8D 0 0.00001 -0.00045 0.00523 0.00080 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.08167 + 7 5PZ 0.00000 2.06714 + 8 6PX 0.00000 0.00000 0.51714 + 9 6PY -0.06678 0.00000 0.00000 0.51714 + 10 6PZ 0.00000 -0.05461 0.00000 0.00000 0.42796 + 11 7PX 0.00000 0.00000 0.29241 0.00000 0.00000 + 12 7PY -0.01797 0.00000 0.00000 0.29241 0.00000 + 13 7PZ 0.00000 -0.00982 0.00000 0.00000 0.15618 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00001 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00043 + 21 3S 0.00000 -0.00030 0.00000 0.00000 0.01183 + 22 4S 0.00000 0.00032 0.00000 0.00000 -0.01028 + 23 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00242 + 26 6PX 0.00000 0.00000 0.00425 0.00000 0.00000 + 27 6PY -0.00008 0.00000 0.00000 0.00425 0.00000 + 28 6PZ 0.00000 -0.00242 0.00000 0.00000 0.08039 + 29 7PX 0.00000 0.00000 0.00724 0.00000 0.00000 + 30 7PY -0.00039 0.00000 0.00000 0.00724 0.00000 + 31 7PZ 0.00000 -0.00381 0.00000 0.00000 0.06258 + 32 8D 0 0.00000 -0.00090 0.00000 0.00000 0.01613 + 33 8D+1 0.00000 0.00000 0.00631 0.00000 0.00000 + 34 8D-1 -0.00018 0.00000 0.00000 0.00631 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.42826 + 12 7PY 0.00000 0.42826 + 13 7PZ 0.00000 0.00000 0.14950 + 14 8D 0 0.00000 0.00000 0.00000 0.01206 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00782 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 0.00050 -0.00045 0.00000 + 21 3S 0.00000 0.00000 0.00706 0.00523 0.00000 + 22 4S 0.00000 0.00000 -0.03546 0.00080 0.00000 + 23 5PX -0.00039 0.00000 0.00000 0.00000 -0.00018 + 24 5PY 0.00000 -0.00039 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00381 -0.00090 0.00000 + 26 6PX 0.00724 0.00000 0.00000 0.00000 0.00631 + 27 6PY 0.00000 0.00724 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06258 0.01613 0.00000 + 29 7PX -0.00011 0.00000 0.00000 0.00000 0.00923 + 30 7PY 0.00000 -0.00011 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.04580 0.00299 0.00000 + 32 8D 0 0.00000 0.00000 0.00299 0.00278 0.00000 + 33 8D+1 0.00923 0.00000 0.00000 0.00000 0.00139 + 34 8D-1 0.00000 0.00923 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00782 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 S 1S 0.00000 0.00000 0.00000 2.16879 + 20 2S 0.00000 0.00000 0.00000 -0.16977 2.31604 + 21 3S 0.00000 0.00000 0.00000 -0.00290 -0.03911 + 22 4S 0.00000 0.00000 0.00000 0.00399 -0.10360 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00631 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00923 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00139 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.52443 + 22 4S 0.46971 0.65074 + 23 5PX 0.00000 0.00000 2.08167 + 24 5PY 0.00000 0.00000 0.00000 2.08167 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06714 + 26 6PX 0.00000 0.00000 -0.06678 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.06678 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05461 + 29 7PX 0.00000 0.00000 -0.01797 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.01797 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00982 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.51714 + 27 6PY 0.00000 0.51714 + 28 6PZ 0.00000 0.00000 0.42796 + 29 7PX 0.29241 0.00000 0.00000 0.42826 + 30 7PY 0.00000 0.29241 0.00000 0.00000 0.42826 + 31 7PZ 0.00000 0.00000 0.15618 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.14950 + 32 8D 0 0.00000 0.01206 + 33 8D+1 0.00000 0.00000 0.00782 + 34 8D-1 0.00000 0.00000 0.00000 0.00782 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00481 1.00241 1.00241 0.00000 + 3 3S 0.95943 0.47971 0.47971 0.00000 + 4 4S 0.93853 0.46927 0.46927 0.00000 + 5 5PX 1.99627 0.99870 0.99757 0.00114 + 6 5PY 1.99627 0.99870 0.99757 0.00114 + 7 5PZ 1.99561 0.99781 0.99781 0.00000 + 8 6PX 0.76048 0.51525 0.24523 0.27002 + 9 6PY 0.76048 0.51525 0.24523 0.27002 + 10 6PZ 0.68734 0.34367 0.34367 0.00000 + 11 7PX 0.71867 0.47151 0.24716 0.22435 + 12 7PY 0.71867 0.47151 0.24716 0.22435 + 13 7PZ 0.37553 0.18777 0.18777 0.00000 + 14 8D 0 0.03866 0.01933 0.01933 0.00000 + 15 8D+1 0.02458 0.01454 0.01004 0.00450 + 16 8D-1 0.02458 0.01454 0.01004 0.00450 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 S 1S 2.00008 1.00004 1.00004 0.00000 + 20 2S 2.00481 1.00241 1.00241 0.00000 + 21 3S 0.95943 0.47971 0.47971 0.00000 + 22 4S 0.93853 0.46927 0.46927 0.00000 + 23 5PX 1.99627 0.99870 0.99757 0.00114 + 24 5PY 1.99627 0.99870 0.99757 0.00114 + 25 5PZ 1.99561 0.99781 0.99781 0.00000 + 26 6PX 0.76048 0.51525 0.24523 0.27002 + 27 6PY 0.76048 0.51525 0.24523 0.27002 + 28 6PZ 0.68734 0.34367 0.34367 0.00000 + 29 7PX 0.71867 0.47151 0.24716 0.22435 + 30 7PY 0.71867 0.47151 0.24716 0.22435 + 31 7PZ 0.37553 0.18777 0.18777 0.00000 + 32 8D 0 0.03866 0.01933 0.01933 0.00000 + 33 8D+1 0.02458 0.01454 0.01004 0.00450 + 34 8D-1 0.02458 0.01454 0.01004 0.00450 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 S 15.717218 0.282782 + 2 S 0.282782 15.717218 + Atomic-Atomic Spin Densities. + 1 2 + 1 S 1.292785 -0.292785 + 2 S -0.292785 1.292785 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Electronic spatial extent (au): = 161.4108 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.1257 YY= -26.1257 ZZ= -24.3545 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5904 YY= -0.5904 ZZ= 1.1807 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -33.3911 YYYY= -33.3911 ZZZZ= -160.3092 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.1304 XXZZ= -34.7460 YYZZ= -34.7460 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.084642117266D+01 E-N=-2.034998378008D+03 KE= 7.950597607870D+02 + Symmetry AG KE= 3.237137043854D+02 + Symmetry B1G KE= 7.086717772671D-35 + Symmetry B2G KE= 3.718507251581D+01 + Symmetry B3G KE= 3.718507251581D+01 + Symmetry AU KE= 2.036769073977D-34 + Symmetry B1U KE= 3.201680987947D+02 + Symmetry B2U KE= 3.840390628764D+01 + Symmetry B3U KE= 3.840390628764D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -92.019494 121.178267 + 2 (SGU)--O -92.019492 121.179156 + 3 (SGG)--O -9.020631 18.716218 + 4 (SGU)--O -9.020376 18.714863 + 5 (SGG)--O -6.705341 17.573543 + 6 (SGU)--O -6.705341 17.591748 + 7 (PIU)--O -6.705274 17.592992 + 8 (PIU)--O -6.705274 17.592992 + 9 (PIG)--O -6.698986 17.593822 + 10 (PIG)--O -6.698132 17.593822 + 11 (SGG)--O -1.112559 2.299728 + 12 (SGU)--O -0.861697 2.598283 + 13 (SGG)--O -0.535267 2.089097 + 14 (PIU)--O -0.529888 1.608961 + 15 (PIU)--O -0.529888 1.608961 + 16 (PIG)--O -0.369411 1.997428 + 17 (PIG)--O -0.369411 1.997428 + 18 (SGU)--V 0.140013 1.891049 + 19 (SGG)--V 0.467376 1.444537 + 20 (PIU)--V 0.584232 1.538822 + 21 (PIU)--V 0.584232 1.538822 + 22 (SGG)--V 0.621002 2.849659 + 23 (SGU)--V 0.630042 2.985076 + 24 (PIU)--V 0.653150 2.872569 + 25 (PIU)--V 0.653150 2.872569 + 26 (PIG)--V 0.686668 2.771834 + 27 (PIG)--V 0.686668 2.771834 + 28 (DLTG)--V 0.704834 1.613587 + 29 (DLTG)--V 0.704834 1.613587 + 30 (DLTU)--V 0.816537 1.745183 + 31 (DLTU)--V 0.816537 1.745183 + 32 (SGU)--V 0.880425 3.219548 + 33 (SGG)--V 1.056465 2.998136 + 34 (PIG)--V 1.091822 2.047460 + 35 (PIG)--V 1.091822 2.047460 + 36 (SGU)--V 1.497536 3.040074 + Total kinetic energy from orbitals= 7.990546172371D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.028050 1.028050 -2.056101 + 2 Atom 1.028050 1.028050 -2.056101 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0000 0.0000 + Bcc 1.0281 42.149 15.040 14.059 0.0000 1.0000 0.0000 + + Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0087 0.0000 + Bcc 1.0281 42.149 15.040 14.059 -0.0087 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S2(3)\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Ver + sion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0493352\MP2=-795.306255\MP3= + -795.3204208\PUHF=-795.0493352\PMP2-0=-795.306255\MP4SDQ=-795.3213316\ + CCSD=-795.3204626\CCSD(T)=-795.330909\RMSD=7.605e-09\PG=D*H [C*(S1.S1) + ]\\@ + + + THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED + IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. + ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE + DETERMINED TO MAKE THEM OTHERWISE. + + -- F. SCOTT FITZGERALD + Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:27 2019. diff --git a/Ref/Molecules/g09/VDZ/S2.xyz b/Ref/Molecules/g09/VDZ/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/Ref/Molecules/g09/VDZ/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/Ref/Molecules/g09/VDZ/SO.inp b/Ref/Molecules/g09/VDZ/SO.inp new file mode 100644 index 0000000..384eed1 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/Ref/Molecules/g09/VDZ/SO.out b/Ref/Molecules/g09/VDZ/SO.out new file mode 100644 index 0000000..8bb47b0 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SO.out @@ -0,0 +1,1473 @@ + Entering Gaussian System, Link 0=g09 + Input=SO.inp + Output=SO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40016.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40017. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:27 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + S 1 OS + Variables: + OS 1.49682 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 32 + AtmWgt= 15.9949146 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 16.0000000 + Leave Link 101 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.496819 + --------------------------------------------------------------------- + Stoichiometry OS(3) + Framework group C*V[C*(OS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 -0.997879 + 2 16 0 0.000000 0.000000 0.498940 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 + Leave Link 202 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.885718729256 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.885718729256 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.885718729256 + 0.1185000000D+01 0.1000000000D+01 + Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.942859364628 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.942859364628 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.942859364628 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.942859364628 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.942859364628 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.942859364628 + 0.4790000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 13 alpha electrons 11 beta electrons + nuclear repulsion energy 45.2524186187 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.45D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -471.923506441399 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014010. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -472.240329005164 + DIIS: error= 6.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -472.240329005164 IErMin= 1 ErrMin= 6.06D-02 + ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 1.49D-01 + IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.326 Goal= None Shift= 0.000 + GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.45D-02 MaxDP=1.75D-01 OVMax= 1.22D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -472.264675549316 Delta-E= -0.024346544152 Rises=F Damp=T + DIIS: error= 3.00D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -472.264675549316 IErMin= 2 ErrMin= 3.00D-02 + ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 1.49D-01 + IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01 + Coeff-Com: 0.130D+00 0.870D+00 + Coeff-En: 0.283D+00 0.717D+00 + Coeff: 0.176D+00 0.824D+00 + Gap= 0.318 Goal= None Shift= 0.000 + RMSDP=3.13D-03 MaxDP=3.70D-02 DE=-2.43D-02 OVMax= 6.28D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -472.328925178258 Delta-E= -0.064249628942 Rises=F Damp=F + DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -472.328925178258 IErMin= 3 ErrMin= 1.03D-02 + ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 2.27D-02 + IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 + Coeff-Com: -0.111D+00 0.193D+00 0.918D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.999D-01 0.173D+00 0.927D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.54D-03 MaxDP=1.51D-02 DE=-6.42D-02 OVMax= 9.94D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -472.332365968985 Delta-E= -0.003440790727 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -472.332365968985 IErMin= 4 ErrMin= 1.51D-03 + ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 3.52D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 + Coeff-Com: 0.340D-01-0.567D-01-0.162D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.335D-01-0.558D-01-0.159D+00 0.118D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.40D-04 MaxDP=3.05D-03 DE=-3.44D-03 OVMax= 2.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -472.332464030405 Delta-E= -0.000098061420 Rises=F Damp=F + DIIS: error= 7.95D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -472.332464030405 IErMin= 5 ErrMin= 7.95D-04 + ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 7.34D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 + Coeff-Com: -0.884D-03-0.190D-02 0.860D-01-0.287D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.877D-03-0.188D-02 0.854D-01-0.285D+00 0.120D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.52D-04 MaxDP=1.58D-03 DE=-9.81D-05 OVMax= 2.04D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -472.332497494252 Delta-E= -0.000033463847 Rises=F Damp=F + DIIS: error= 4.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -472.332497494252 IErMin= 6 ErrMin= 4.18D-04 + ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 3.08D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 + Coeff-Com: 0.232D-02-0.421D-02 0.765D-02-0.263D-01-0.467D+00 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.231D-02-0.419D-02 0.761D-02-0.262D-01-0.465D+00 0.149D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.29D-04 MaxDP=1.15D-03 DE=-3.35D-05 OVMax= 1.49D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -472.332511248979 Delta-E= -0.000013754727 Rises=F Damp=F + DIIS: error= 2.83D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -472.332511248979 IErMin= 7 ErrMin= 2.83D-04 + ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 8.26D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 + Coeff-Com: 0.243D-02-0.419D-02 0.278D-02 0.222D-01-0.243D+00-0.304D-01 + Coeff-Com: 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.243D-02-0.417D-02 0.277D-02 0.221D-01-0.242D+00-0.303D-01 + Coeff: 0.125D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=8.89D-05 MaxDP=7.11D-04 DE=-1.38D-05 OVMax= 9.51D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -472.332516780029 Delta-E= -0.000005531050 Rises=F Damp=F + DIIS: error= 1.76D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -472.332516780029 IErMin= 8 ErrMin= 1.76D-04 + ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 4.18D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 + Coeff-Com: 0.115D-02-0.251D-02 0.442D-02 0.190D-02 0.746D-02-0.895D-01 + Coeff-Com: -0.270D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.115D-02-0.250D-02 0.441D-02 0.190D-02 0.745D-02-0.893D-01 + Coeff: -0.269D+00 0.135D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=5.04D-05 MaxDP=3.72D-04 DE=-5.53D-06 OVMax= 5.09D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -472.332518374163 Delta-E= -0.000001594134 Rises=F Damp=F + DIIS: error= 7.92D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -472.332518374163 IErMin= 9 ErrMin= 7.92D-05 + ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00 + Coeff-Com: 0.657D-01-0.936D+00 0.180D+01 + Coeff: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00 + Coeff: 0.657D-01-0.936D+00 0.180D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=2.73D-05 MaxDP=1.93D-04 DE=-1.59D-06 OVMax= 2.56D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -472.332518687359 Delta-E= -0.000000313196 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -472.332518687359 IErMin=10 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01 + Coeff-Com: 0.184D-01 0.551D-01-0.304D+00 0.124D+01 + Coeff: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01 + Coeff: 0.184D-01 0.551D-01-0.304D+00 0.124D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=4.16D-06 MaxDP=2.99D-05 DE=-3.13D-07 OVMax= 3.75D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -472.332518694030 Delta-E= -0.000000006671 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -472.332518694030 IErMin=11 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03 + Coeff-Com: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01 + Coeff: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03 + Coeff: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=3.35D-06 DE=-6.67D-09 OVMax= 2.97D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -472.332518694087 Delta-E= -0.000000000056 Rises=F Damp=F + DIIS: error= 9.65D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -472.332518694087 IErMin=12 ErrMin= 9.65D-08 + ErrMax= 9.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 6.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04 + Coeff-Com: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01 + Coeff: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04 + Coeff: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=1.64D-07 DE=-5.64D-11 OVMax= 7.39D-08 + + Cycle 13 Pass 1 IDiag 1: + E= -472.332518694087 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.15D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -472.332518694087 IErMin=13 ErrMin= 1.15D-08 + ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 3.29D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05 + Coeff-Com: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05 + Coeff: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00 + Coeff: 0.113D+01 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=8.27D-09 MaxDP=6.09D-08 DE= 0.00D+00 OVMax= 8.24D-08 + + SCF Done: E(ROHF) = -472.332518694 A.U. after 13 cycles + NFock= 13 Conv=0.83D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 4.722872972065D+02 PE=-1.214705133923D+03 EE= 2.248328994038D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.12D-04 + Largest core mixing into a valence orbital is 1.72D-04 + Largest valence mixing into a core orbital is 3.53D-04 + Largest core mixing into a valence orbital is 1.98D-04 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 13 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 + Singles contribution to E2= -0.8185998388D-02 + Leave Link 801 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33357441 + LASXX= 12179 LTotXX= 12179 LenRXX= 12179 + LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 + NonZer= 116480 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 841365 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33357441 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 6190 MaxLAS= 77350 LenRXY= 6190 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 804436 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1257873526D-01 E2= -0.4142105991D-01 + alpha-beta T2 = 0.7497156267D-01 E2= -0.2187862405D+00 + beta-beta T2 = 0.2523391860D-01 E2= -0.5073850566D-01 + ANorm= 0.1057431396D+01 + E2 = -0.3191318045D+00 EUMP2 = -0.47265165049858D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.47233251869D+03 E(PMP2)= -0.47265165050D+03 + Leave Link 804 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.21915433D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1406265D-02 conv= 1.00D-05. + RLE energy= -0.3137526973 + E3= 0.75589422D-02 EROMP3= -0.47264409156D+03 + E4(SDQ)= -0.10870373D-01 ROMP4(SDQ)= -0.47265496193D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31365126 E(Corr)= -472.64616996 + NORM(A)= 0.10547726D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.0456415D-01 conv= 1.00D-05. + RLE energy= -0.3120606275 + DE(Corr)= -0.30543053 E(CORR)= -472.63794923 Delta= 8.22D-03 + NORM(A)= 0.10537869D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9420128D-01 conv= 1.00D-05. + RLE energy= -0.3159886633 + DE(Corr)= -0.30825949 E(CORR)= -472.64077818 Delta=-2.83D-03 + NORM(A)= 0.10560361D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.3930176D-01 conv= 1.00D-05. + RLE energy= -0.3198652775 + DE(Corr)= -0.31244460 E(CORR)= -472.64496329 Delta=-4.19D-03 + NORM(A)= 0.10626449D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.9251226D-02 conv= 1.00D-05. + RLE energy= -0.3193925178 + DE(Corr)= -0.32106016 E(CORR)= -472.65357886 Delta=-8.62D-03 + NORM(A)= 0.10616417D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.4514226D-03 conv= 1.00D-05. + RLE energy= -0.3194042130 + DE(Corr)= -0.31920002 E(CORR)= -472.65171872 Delta= 1.86D-03 + NORM(A)= 0.10621030D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.2937427D-03 conv= 1.00D-05. + RLE energy= -0.3193750304 + DE(Corr)= -0.31939067 E(CORR)= -472.65190937 Delta=-1.91D-04 + NORM(A)= 0.10621493D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.4945236D-04 conv= 1.00D-05. + RLE energy= -0.3193884114 + DE(Corr)= -0.31939282 E(CORR)= -472.65191152 Delta=-2.15D-06 + NORM(A)= 0.10621599D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.4208449D-04 conv= 1.00D-05. + RLE energy= -0.3193863140 + DE(Corr)= -0.31938502 E(CORR)= -472.65190372 Delta= 7.80D-06 + NORM(A)= 0.10621600D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.7050103D-05 conv= 1.00D-05. + RLE energy= -0.3193871493 + DE(Corr)= -0.31938667 E(CORR)= -472.65190536 Delta=-1.64D-06 + NORM(A)= 0.10621605D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.0020394D-05 conv= 1.00D-05. + RLE energy= -0.3193868892 + DE(Corr)= -0.31938670 E(CORR)= -472.65190540 Delta=-3.69D-08 + NORM(A)= 0.10621608D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0631766D-05 conv= 1.00D-05. + RLE energy= -0.3193870442 + DE(Corr)= -0.31938706 E(CORR)= -472.65190575 Delta=-3.52D-07 + NORM(A)= 0.10621609D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9572811D-06 conv= 1.00D-05. + RLE energy= -0.3193870376 + DE(Corr)= -0.31938701 E(CORR)= -472.65190570 Delta= 4.83D-08 + NORM(A)= 0.10621610D+01 + CI/CC converged in 13 iterations to DelEn= 4.83D-08 Conv= 1.00D-07 ErrA1= 3.96D-06 Conv= 1.00D-05 + Largest amplitude= 8.96D-02 + Time for triples= 6.85 seconds. + T4(CCSD)= -0.11229554D-01 + T5(CCSD)= 0.63778344D-03 + CCSD(T)= -0.47266249747D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 10.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214 + Alpha occ. eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011 + Alpha occ. eigenvalues -- -0.62497 -0.40907 -0.40907 + Alpha virt. eigenvalues -- 0.17817 0.60553 0.61692 0.61692 0.69107 + Alpha virt. eigenvalues -- 0.71812 0.71812 0.80027 0.80027 1.01015 + Alpha virt. eigenvalues -- 1.23873 1.23873 1.41232 1.91575 2.88400 + Alpha virt. eigenvalues -- 2.88400 3.05176 3.05176 3.56685 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214 + 1 1 O 1S 0.00001 0.99726 -0.00014 0.00051 0.00000 + 2 2S 0.00001 0.01504 0.00039 -0.00081 0.00000 + 3 3S -0.00005 -0.00484 -0.00091 0.00036 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00011 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ -0.00002 0.00153 0.00007 -0.00109 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00012 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ -0.00008 -0.00162 -0.00169 0.00039 0.00000 + 10 6D 0 -0.00005 -0.00009 -0.00056 -0.00050 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 1.00126 0.00000 -0.27510 -0.00187 0.00000 + 16 2S -0.00450 -0.00004 1.03522 0.00697 0.00000 + 17 3S 0.00073 -0.00007 0.03295 -0.00127 0.00000 + 18 4S -0.00033 0.00179 -0.00872 -0.00017 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.99658 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ -0.00006 0.00001 -0.00593 0.99619 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.01026 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 6PZ -0.00003 -0.00042 -0.00199 0.01137 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 -0.00029 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 7PZ -0.00002 -0.00123 -0.00013 -0.00035 0.00000 + 28 8D 0 0.00003 0.00017 0.00103 -0.00084 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011 + 1 1 O 1S 0.00000 -0.19511 0.10605 0.04174 0.00000 + 2 2S 0.00000 0.41727 -0.23287 -0.09097 0.00000 + 3 3S 0.00000 0.42328 -0.34586 -0.17902 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00011 0.00000 0.00000 0.00000 0.49043 + 6 4PZ 0.00000 0.12239 0.22167 0.46065 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.00012 0.00000 0.00000 0.00000 0.35120 + 9 5PZ 0.00000 0.04962 0.11581 0.30894 0.00000 + 10 6D 0 0.00000 0.01706 0.01348 0.02299 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00010 0.00000 0.00000 0.00000 0.02874 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.03340 0.06886 -0.02069 0.00000 + 16 2S 0.00000 -0.11997 -0.24504 0.09381 0.00000 + 17 3S 0.00000 0.21019 0.46958 -0.11178 0.00000 + 18 4S 0.00000 0.11021 0.42795 -0.35737 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.99658 0.00000 0.00000 0.00000 -0.15087 + 21 5PZ 0.00000 0.07991 -0.02291 0.18415 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.01026 0.00000 0.00000 0.00000 0.34332 + 24 6PZ 0.00000 -0.14941 0.04625 -0.42462 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY -0.00029 0.00000 0.00000 0.00000 0.24664 + 27 7PZ 0.00000 -0.01758 0.05747 -0.16065 0.00000 + 28 8D 0 0.00000 0.05780 -0.00051 0.07564 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 -0.00026 0.00000 0.00000 0.00000 -0.07362 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.62497 -0.40907 -0.40907 0.17817 0.60553 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.07528 0.01268 + 2 2S 0.00000 0.00000 0.00000 0.08802 -0.03894 + 3 3S 0.00000 0.00000 0.00000 0.86392 -0.23095 + 4 4PX 0.49043 0.00000 -0.41309 0.00000 0.00000 + 5 4PY 0.00000 -0.41309 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.27687 0.07502 + 7 5PX 0.35120 0.00000 -0.36772 0.00000 0.00000 + 8 5PY 0.00000 -0.36772 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.50218 -0.09957 + 10 6D 0 0.00000 0.00000 0.00000 0.00986 -0.02809 + 11 6D+1 0.02874 0.00000 -0.00509 0.00000 0.00000 + 12 6D-1 0.00000 -0.00509 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 -0.01543 -0.10499 + 16 2S 0.00000 0.00000 0.00000 0.10903 -0.21217 + 17 3S 0.00000 0.00000 0.00000 -0.03204 -1.77629 + 18 4S 0.00000 0.00000 0.00000 -0.74184 1.96227 + 19 5PX -0.15087 0.00000 -0.21791 0.00000 0.00000 + 20 5PY 0.00000 -0.21791 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 -0.11073 0.09057 + 22 6PX 0.34332 0.00000 0.53583 0.00000 0.00000 + 23 6PY 0.00000 0.53583 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.23373 -0.36532 + 25 7PX 0.24664 0.00000 0.48582 0.00000 0.00000 + 26 7PY 0.00000 0.48582 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 1.14683 0.17609 + 28 8D 0 0.00000 0.00000 0.00000 0.17554 -0.07295 + 29 8D+1 -0.07362 0.00000 0.07844 0.00000 0.00000 + 30 8D-1 0.00000 0.07844 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.61692 0.61692 0.69107 0.71812 0.71812 + 1 1 O 1S 0.00000 0.00000 -0.00610 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.09203 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.77499 0.00000 0.00000 + 4 4PX 0.00744 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00744 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -0.32829 0.00000 0.00000 + 7 5PX -0.09976 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.09976 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.16613 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.06828 0.00000 0.00000 + 11 6D+1 -0.03025 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.03025 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.02554 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.02554 + 15 2 S 1S 0.00000 0.00000 0.03478 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.08246 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.59918 0.00000 0.00000 + 18 4S 0.00000 0.00000 -0.88419 0.00000 0.00000 + 19 5PX 0.29391 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.29391 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.29162 0.00000 0.00000 + 22 6PX -1.19091 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 -1.19091 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 -1.11431 0.00000 0.00000 + 25 7PX 1.20389 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 1.20389 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 1.34306 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 -0.36617 0.00000 0.00000 + 29 8D+1 0.17455 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.17455 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.99850 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.99850 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.80027 0.80027 1.01015 1.23873 1.23873 + 1 1 O 1S 0.00000 0.00000 -0.09354 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.31541 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.80833 0.00000 0.00000 + 4 4PX 0.32497 0.00000 0.00000 0.00000 -0.91764 + 5 4PY 0.00000 0.32497 0.00000 -0.91764 0.00000 + 6 4PZ 0.00000 0.00000 -0.28370 0.00000 0.00000 + 7 5PX 0.12142 0.00000 0.00000 0.00000 1.23642 + 8 5PY 0.00000 0.12142 0.00000 1.23642 0.00000 + 9 5PZ 0.00000 0.00000 1.46129 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.02129 0.00000 0.00000 + 11 6D+1 -0.04602 0.00000 0.00000 0.00000 -0.05713 + 12 6D-1 0.00000 -0.04602 0.00000 -0.05713 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.01035 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.03529 0.00000 0.00000 + 17 3S 0.00000 0.00000 -0.10385 0.00000 0.00000 + 18 4S 0.00000 0.00000 -0.94548 0.00000 0.00000 + 19 5PX -0.05236 0.00000 0.00000 0.00000 -0.00692 + 20 5PY 0.00000 -0.05236 0.00000 -0.00692 0.00000 + 21 5PZ 0.00000 0.00000 -0.13408 0.00000 0.00000 + 22 6PX 0.23107 0.00000 0.00000 0.00000 0.03727 + 23 6PY 0.00000 0.23107 0.00000 0.03727 0.00000 + 24 6PZ 0.00000 0.00000 0.69508 0.00000 0.00000 + 25 7PX -0.31230 0.00000 0.00000 0.00000 -0.39353 + 26 7PY 0.00000 -0.31230 0.00000 -0.39353 0.00000 + 27 7PZ 0.00000 0.00000 0.42064 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 -0.90635 0.00000 0.00000 + 29 8D+1 0.97666 0.00000 0.00000 0.00000 0.33058 + 30 8D-1 0.00000 0.97666 0.00000 0.33058 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.41232 1.91575 2.88400 2.88400 3.05176 + 1 1 O 1S -0.02809 0.00622 0.00000 0.00000 0.00000 + 2 2S 0.05304 -1.82514 0.00000 0.00000 0.00000 + 3 3S 0.51920 3.07701 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08028 + 6 4PZ 0.94169 -0.08752 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.20832 + 9 5PZ -0.60001 1.06740 0.00000 0.00000 0.00000 + 10 6D 0 0.03002 -0.17678 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 1.02964 + 13 6D+2 0.00000 0.00000 1.00074 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 1.00074 0.00000 + 15 2 S 1S 0.01113 0.00644 0.00000 0.00000 0.00000 + 16 2S 0.13233 0.09609 0.00000 0.00000 0.00000 + 17 3S 0.37545 0.21033 0.00000 0.00000 0.00000 + 18 4S -0.46930 -1.51690 0.00000 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.03316 + 21 5PZ -0.05523 -0.04396 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.10203 + 24 6PZ 0.02845 0.38852 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.09418 + 27 7PZ 0.34738 1.00831 0.00000 0.00000 0.00000 + 28 8D 0 -0.80051 -0.45080 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.32675 + 31 8D+2 0.00000 0.00000 -0.07167 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 -0.07167 0.00000 + 31 32 + V V + Eigenvalues -- 3.05176 3.56685 + 1 1 O 1S 0.00000 -0.03681 + 2 2S 0.00000 -0.68090 + 3 3S 0.00000 1.63808 + 4 4PX -0.08028 0.00000 + 5 4PY 0.00000 0.00000 + 6 4PZ 0.00000 -0.02852 + 7 5PX 0.20832 0.00000 + 8 5PY 0.00000 0.00000 + 9 5PZ 0.00000 0.98787 + 10 6D 0 0.00000 1.12456 + 11 6D+1 1.02964 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 + 15 2 S 1S 0.00000 -0.02550 + 16 2S 0.00000 0.03879 + 17 3S 0.00000 -0.33130 + 18 4S 0.00000 -0.75455 + 19 5PX 0.03316 0.00000 + 20 5PY 0.00000 0.00000 + 21 5PZ 0.00000 -0.15125 + 22 6PX -0.10203 0.00000 + 23 6PY 0.00000 0.00000 + 24 6PZ 0.00000 0.81131 + 25 7PX -0.09418 0.00000 + 26 7PY 0.00000 0.00000 + 27 7PZ 0.00000 0.40476 + 28 8D 0 0.00000 -0.60155 + 29 8D+1 0.32675 0.00000 + 30 8D-1 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04559 + 2 2S -0.09491 0.23685 + 3 3S -0.13157 0.27338 0.33086 + 4 4PX 0.00000 0.00000 0.00000 0.41117 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41117 + 6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.32414 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32414 + 9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000 + 10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01620 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01620 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S -0.00004 -0.00031 -0.00577 0.00000 0.00000 + 16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000 + 17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000 + 18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.01614 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.01614 + 21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.05297 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05297 + 24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.07973 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.07973 + 27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000 + 28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.06851 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.06851 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.27632 + 7 5PX 0.00000 0.25856 + 8 5PY 0.00000 0.00000 0.25856 + 9 5PZ 0.17406 0.00000 0.00000 0.11133 + 10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100 + 11 6D+1 0.00000 0.01196 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01196 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00978 0.00000 0.00000 0.00363 0.00112 + 16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377 + 17 3S 0.07833 0.00000 0.00000 0.03023 0.00733 + 18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056 + 19 5PX 0.00000 0.02703 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.02703 0.00000 0.00000 + 21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480 + 22 6PX 0.00000 -0.07646 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.07646 0.00000 0.00000 + 24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169 + 25 7PX 0.00000 -0.09203 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.09203 0.00000 0.00000 + 27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322 + 28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272 + 29 8D+1 0.00000 -0.05470 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.05470 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00085 + 12 6D-1 0.00000 0.00085 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08449 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03333 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04261 + 19 5PX -0.00313 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00313 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301 + 22 6PX 0.00714 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00714 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748 + 25 7PX 0.00461 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00461 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008 + 29 8D+1 -0.00252 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00252 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.15499 + 17 3S -0.11667 0.27827 + 18 4S -0.16064 0.26378 0.32308 + 19 5PX 0.00000 0.00000 0.00000 1.06342 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.06342 + 21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.15833 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.15833 + 24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.14336 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.14336 + 27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000 + 28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.00624 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00624 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.03326 + 22 6PX 0.00000 0.40509 + 23 6PY 0.00000 0.00000 0.40509 + 24 6PZ -0.07985 0.00000 0.00000 0.20490 + 25 7PX 0.00000 0.34499 0.00000 0.00000 0.29686 + 26 7PY 0.00000 0.00000 0.34499 0.00000 0.00000 + 27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000 + 28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000 + 29 8D+1 0.00000 0.01675 0.00000 0.00000 0.01995 + 30 8D-1 0.00000 0.00000 0.01675 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.29686 + 27 7PZ 0.00000 0.02942 + 28 8D 0 0.00000 -0.01320 0.00906 + 29 8D+1 0.00000 0.00000 0.00000 0.01157 + 30 8D-1 0.01995 0.00000 0.00000 0.00000 0.01157 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04559 + 2 2S -0.09491 0.23685 + 3 3S -0.13157 0.27338 0.33086 + 4 4PX 0.00000 0.00000 0.00000 0.24052 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.24052 + 6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.17224 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.17224 + 9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000 + 10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.01409 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01409 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S -0.00004 -0.00031 -0.00577 0.00000 0.00000 + 16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000 + 17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000 + 18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.07388 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.07388 + 21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.16837 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.16837 + 24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.12096 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.12096 + 27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000 + 28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 -0.03611 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.03611 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.27632 + 7 5PX 0.00000 0.12334 + 8 5PY 0.00000 0.00000 0.12334 + 9 5PZ 0.17406 0.00000 0.00000 0.11133 + 10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100 + 11 6D+1 0.00000 0.01009 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.01009 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00978 0.00000 0.00000 0.00363 0.00112 + 16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377 + 17 3S 0.07833 0.00000 0.00000 0.03023 0.00733 + 18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056 + 19 5PX 0.00000 -0.05310 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.05310 0.00000 0.00000 + 21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480 + 22 6PX 0.00000 0.12057 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.12057 0.00000 0.00000 + 24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169 + 25 7PX 0.00000 0.08662 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.08662 0.00000 0.00000 + 27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322 + 28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272 + 29 8D+1 0.00000 -0.02586 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 -0.02586 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00083 + 12 6D-1 0.00000 0.00083 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08449 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.03333 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.04261 + 19 5PX -0.00424 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00424 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301 + 22 6PX 0.00987 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00987 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748 + 25 7PX 0.00709 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00709 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008 + 29 8D+1 -0.00212 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 -0.00212 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 1.15499 + 17 3S -0.11667 0.27827 + 18 4S -0.16064 0.26378 0.32308 + 19 5PX 0.00000 0.00000 0.00000 1.01593 + 20 5PY 0.00000 0.00000 0.00000 0.00000 1.01593 + 21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.04157 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04157 + 24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.03750 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03750 + 27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000 + 28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01085 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01085 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 1.03326 + 22 6PX 0.00000 0.11797 + 23 6PY 0.00000 0.00000 0.11797 + 24 6PZ -0.07985 0.00000 0.00000 0.20490 + 25 7PX 0.00000 0.08467 0.00000 0.00000 0.06083 + 26 7PY 0.00000 0.00000 0.08467 0.00000 0.00000 + 27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000 + 28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000 + 29 8D+1 0.00000 -0.02528 0.00000 0.00000 -0.01816 + 30 8D-1 0.00000 0.00000 -0.02528 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.06083 + 27 7PZ 0.00000 0.02942 + 28 8D 0 0.00000 -0.01320 0.00906 + 29 8D+1 0.00000 0.00000 0.00000 0.00542 + 30 8D-1 -0.01816 0.00000 0.00000 0.00000 0.00542 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09117 + 2 2S -0.04274 0.47369 + 3 3S -0.04837 0.43315 0.66172 + 4 4PX 0.00000 0.00000 0.00000 0.65169 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.65169 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.24882 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.24882 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 + 16 2S 0.00000 -0.00001 0.00167 0.00000 0.00000 + 17 3S 0.00009 -0.00226 -0.02751 0.00000 0.00000 + 18 4S 0.00072 -0.00837 -0.03022 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00007 + 21 5PZ 0.00000 -0.00023 -0.00066 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00527 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00527 + 24 6PZ -0.00076 0.01233 0.00206 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00420 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00420 + 27 7PZ -0.00023 0.00466 -0.00175 0.00000 0.00000 + 28 8D 0 -0.00085 0.00984 0.00642 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.01377 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01377 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.55264 + 7 5PX 0.00000 0.38191 + 8 5PY 0.00000 0.00000 0.38191 + 9 5PZ 0.17450 0.00000 0.00000 0.22265 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00200 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00016 0.00000 + 16 2S -0.00033 0.00000 0.00000 -0.00221 -0.00010 + 17 3S 0.01887 0.00000 0.00000 0.02821 0.00173 + 18 4S -0.01290 0.00000 0.00000 -0.05059 -0.00006 + 19 5PX 0.00000 -0.00065 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 -0.00065 0.00000 0.00000 + 21 5PZ -0.00208 0.00000 0.00000 -0.00870 -0.00022 + 22 6PX 0.00000 0.00959 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00959 0.00000 0.00000 + 24 6PZ 0.08153 0.00000 0.00000 0.10528 0.00409 + 25 7PX 0.00000 -0.00224 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.00224 0.00000 0.00000 + 27 7PZ 0.01296 0.00000 0.00000 0.01776 0.00000 + 28 8D 0 0.02163 0.00000 0.00000 0.00774 0.00092 + 29 8D+1 0.00000 0.02586 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.02586 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00168 + 12 6D-1 0.00000 0.00168 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16899 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16964 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00306 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00370 + 19 5PX -0.00003 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00146 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00146 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00083 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00083 0.00000 0.00000 0.00000 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00095 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00095 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 2.30999 + 17 3S -0.04001 0.55654 + 18 4S -0.09542 0.44684 0.64617 + 19 5PX 0.00000 0.00000 0.00000 2.07935 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.07935 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.06627 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06627 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01615 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01615 + 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PZ 2.06651 + 22 6PX 0.00000 0.52306 + 23 6PY 0.00000 0.00000 0.52306 + 24 6PZ -0.05294 0.00000 0.00000 0.40980 + 25 7PX 0.00000 0.26846 0.00000 0.00000 0.35769 + 26 7PY 0.00000 0.00000 0.26846 0.00000 0.00000 + 27 7PZ -0.00583 0.00000 0.00000 0.09184 0.00000 + 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 7PY 0.35769 + 27 7PZ 0.00000 0.05885 + 28 8D 0 0.00000 0.00000 0.01813 + 29 8D+1 0.00000 0.00000 0.00000 0.01699 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01699 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 8D+2 0.00000 + 32 8D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99903 0.99952 0.99952 0.00000 + 2 2S 0.88005 0.44003 0.44003 0.00000 + 3 3S 0.99643 0.49821 0.49821 0.00000 + 4 4PX 0.92369 0.57214 0.35155 0.22059 + 5 4PY 0.92369 0.57214 0.35155 0.22059 + 6 4PZ 0.84682 0.42341 0.42341 0.00000 + 7 5PX 0.66329 0.38460 0.27869 0.10592 + 8 5PY 0.66329 0.38460 0.27869 0.10592 + 9 5PZ 0.49480 0.24740 0.24740 0.00000 + 10 6D 0 0.00837 0.00419 0.00419 0.00000 + 11 6D+1 0.00490 0.00230 0.00260 -0.00030 + 12 6D-1 0.00490 0.00230 0.00260 -0.00030 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 S 1S 2.00008 1.00004 1.00004 0.00000 + 16 2S 2.00395 1.00197 1.00197 0.00000 + 17 3S 0.97944 0.48972 0.48972 0.00000 + 18 4S 0.89987 0.44994 0.44994 0.00000 + 19 5PX 1.99618 0.99881 0.99737 0.00144 + 20 5PY 1.99618 0.99881 0.99737 0.00144 + 21 5PZ 1.99584 0.99792 0.99792 0.00000 + 22 6PX 0.74157 0.54972 0.19186 0.35786 + 23 6PY 0.74157 0.54972 0.19186 0.35786 + 24 6PZ 0.65323 0.32662 0.32662 0.00000 + 25 7PX 0.61280 0.45376 0.15904 0.29473 + 26 7PY 0.61280 0.45376 0.15904 0.29473 + 27 7PZ 0.17827 0.08913 0.08913 0.00000 + 28 8D 0 0.06381 0.03191 0.03191 0.00000 + 29 8D+1 0.05757 0.03866 0.01891 0.01976 + 30 8D-1 0.05757 0.03866 0.01891 0.01976 + 31 8D+2 0.00000 0.00000 0.00000 0.00000 + 32 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.102801 0.306455 + 2 S 0.306455 15.284290 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.916364 -0.263937 + 2 S -0.263937 1.611511 + Mulliken charges and spin densities: + 1 2 + 1 O -0.409256 0.652427 + 2 S 0.409256 1.347573 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.409256 0.652427 + 2 S 0.409256 1.347573 + Electronic spatial extent (au): = 82.2220 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2327 Tot= 2.2327 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.3900 YY= -17.3900 ZZ= -18.4170 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3423 YY= 0.3423 ZZ= -0.6847 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5865 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.8985 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8985 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.3133 YYYY= -18.3133 ZZZZ= -66.0905 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.1044 XXZZ= -14.4285 YYZZ= -14.4285 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.525241861867D+01 E-N=-1.214705134021D+03 KE= 4.722872972065D+02 + Symmetry A1 KE= 3.894410517533D+02 + Symmetry A2 KE=-1.318055326129D-50 + Symmetry B1 KE= 4.142312272660D+01 + Symmetry B2 KE= 4.142312272660D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.067359 121.179466 + 2 O -20.634844 29.211043 + 3 O -9.065349 18.717282 + 4 O -6.752139 17.582252 + 5 O -6.752139 17.594059 + 6 O -6.743026 17.594059 + 7 O -1.436180 2.820704 + 8 O -0.945178 2.794454 + 9 O -0.650109 2.415325 + 10 O -0.650109 1.978307 + 11 O -0.624969 1.978307 + 12 O -0.409067 2.278390 + 13 O -0.409067 2.278390 + 14 V 0.178171 1.583843 + 15 V 0.605534 2.805899 + 16 V 0.616918 2.644127 + 17 V 0.616918 2.644127 + 18 V 0.691070 3.367898 + 19 V 0.718122 1.675405 + 20 V 0.718122 1.675405 + 21 V 0.800269 2.122614 + 22 V 0.800269 2.122614 + 23 V 1.010145 2.617214 + 24 V 1.238735 3.436912 + 25 V 1.238735 3.436912 + 26 V 1.412324 4.171357 + 27 V 1.915752 4.017687 + 28 V 2.884003 4.158767 + 29 V 2.884003 4.158767 + 30 V 3.051761 4.410632 + 31 V 3.051761 4.410632 + 32 V 3.566853 5.528240 + Total kinetic energy from orbitals= 4.768440775076D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.666443 0.666443 -1.332886 + 2 Atom 1.348820 1.348820 -2.697640 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3329 96.447 34.415 32.171 0.0000 0.0000 1.0000 + 1 O(17) Bbb 0.6664 -48.223 -17.207 -16.086 0.0000 1.0000 0.0000 + Bcc 0.6664 -48.223 -17.207 -16.086 1.0000 0.0000 0.0000 + + Baa -2.6976 -110.601 -39.465 -36.892 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.3488 55.300 19.733 18.446 1.0000 0.0000 0.0000 + Bcc 1.3488 55.300 19.733 18.446 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1S1(3)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\V + ersion=ES64L-G09RevD.01\State=3-SG\HF=-472.3325187\MP2=-472.6516505\MP + 3=-472.6440916\PUHF=-472.3325187\PMP2-0=-472.6516505\MP4SDQ=-472.65496 + 19\CCSD=-472.6519057\CCSD(T)=-472.6624975\RMSD=8.267e-09\PG=C*V [C*(O1 + S1)]\\@ + + + QED = W**5 (WHICH WAS WHAT WE WANTED) + Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:05:55 2019. diff --git a/Ref/Molecules/g09/VDZ/SO.xyz b/Ref/Molecules/g09/VDZ/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/Ref/Molecules/g09/SO2.inp b/Ref/Molecules/g09/VDZ/SO2.inp similarity index 62% rename from Ref/Molecules/g09/SO2.inp rename to Ref/Molecules/g09/VDZ/SO2.inp index 76aa49e..1c7ffc8 100644 --- a/Ref/Molecules/g09/SO2.inp +++ b/Ref/Molecules/g09/VDZ/SO2.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/SO2.out b/Ref/Molecules/g09/VDZ/SO2.out new file mode 100644 index 0000000..e91f95f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SO2.out @@ -0,0 +1,2153 @@ + Entering Gaussian System, Link 0=g09 + Input=SO2.inp + Output=SO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40018.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40019. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:05:55 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + O 1 SO + O 1 SO 2 OSO + Variables: + SO 1.44255 + OSO 119.22405 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 16 16 + AtmWgt= 31.9720718 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 8.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.442554 + 3 8 0 1.258942 0.000000 -0.704292 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 O 1.442554 0.000000 + 3 O 1.442554 2.488752 0.000000 + Stoichiometry O2S + Framework group C2V[C2(S),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.364860 + 2 8 0 0.000000 1.244376 -0.364860 + 3 8 0 0.000000 -1.244376 -0.364860 + --------------------------------------------------------------------- + Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 + Leave Link 202 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 94 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.689485531503 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.689485531503 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.689485531503 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.689485531503 + 0.4790000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 15 S 7 bf 33 - 33 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 16 S 7 bf 34 - 34 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 17 S 1 bf 35 - 35 0.000000000000 -2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 18 P 3 bf 36 - 38 0.000000000000 -2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 19 P 1 bf 39 - 41 0.000000000000 -2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 20 D 1 bf 42 - 46 0.000000000000 -2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of A1 symmetry. + There are 5 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 15 symmetry adapted cartesian basis functions of B2 symmetry. + There are 19 symmetry adapted basis functions of A1 symmetry. + There are 5 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 137 primitive gaussians, 49 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 107.5175357906 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 2.70D-02 NBF= 19 5 8 14 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 8 14 + Leave Link 302 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -546.887352489291 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B1) (A2) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) + (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) + (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1477787. + IVT= 26531 IEndB= 26531 NGot= 33554432 MDV= 33218012 + LenX= 33218012 LenY= 33215170 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -547.007662874561 + DIIS: error= 5.95D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -547.007662874561 IErMin= 1 ErrMin= 5.95D-02 + ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-01 BMatP= 2.80D-01 + IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.408 Goal= None Shift= 0.000 + GapD= 0.408 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.09D-02 MaxDP=1.26D-01 OVMax= 2.04D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -547.078834754175 Delta-E= -0.071171879614 Rises=F Damp=F + DIIS: error= 4.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -547.078834754175 IErMin= 2 ErrMin= 4.07D-02 + ErrMax= 4.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 2.80D-01 + IDIUse=3 WtCom= 5.93D-01 WtEn= 4.07D-01 + Coeff-Com: 0.397D+00 0.603D+00 + Coeff-En: 0.332D+00 0.668D+00 + Coeff: 0.370D+00 0.630D+00 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=5.65D-03 MaxDP=6.03D-02 DE=-7.12D-02 OVMax= 1.03D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -547.175811101988 Delta-E= -0.096976347813 Rises=F Damp=F + DIIS: error= 8.50D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -547.175811101988 IErMin= 3 ErrMin= 8.50D-03 + ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 1.33D-01 + IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 + Coeff-Com: -0.373D-01 0.900D-01 0.947D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.341D-01 0.823D-01 0.952D+00 + Gap= 0.499 Goal= None Shift= 0.000 + RMSDP=1.00D-03 MaxDP=1.67D-02 DE=-9.70D-02 OVMax= 1.80D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -547.178459443294 Delta-E= -0.002648341307 Rises=F Damp=F + DIIS: error= 1.40D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -547.178459443294 IErMin= 4 ErrMin= 1.40D-03 + ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 3.06D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 + Coeff-Com: 0.987D-02-0.553D-01-0.360D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.974D-02-0.545D-01-0.355D+00 0.140D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=3.77D-04 MaxDP=5.08D-03 DE=-2.65D-03 OVMax= 5.77D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -547.178605171443 Delta-E= -0.000145728149 Rises=F Damp=F + DIIS: error= 3.36D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -547.178605171443 IErMin= 5 ErrMin= 3.36D-04 + ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 5.71D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 + Coeff-Com: -0.167D-02 0.162D-01 0.906D-01-0.574D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.167D-02 0.162D-01 0.903D-01-0.572D+00 0.147D+01 + Gap= 0.502 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=9.44D-04 DE=-1.46D-04 OVMax= 2.05D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -547.178616644521 Delta-E= -0.000011473078 Rises=F Damp=F + DIIS: error= 5.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -547.178616644521 IErMin= 6 ErrMin= 5.05D-05 + ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01 + Coeff: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.32D-04 DE=-1.15D-05 OVMax= 3.09D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -547.178616956643 Delta-E= -0.000000312122 Rises=F Damp=F + DIIS: error= 8.57D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -547.178616956643 IErMin= 7 ErrMin= 8.57D-06 + ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00 + Coeff: 0.112D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=3.78D-05 DE=-3.12D-07 OVMax= 2.42D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -547.178616962692 Delta-E= -0.000000006049 Rises=F Damp=F + DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -547.178616962692 IErMin= 8 ErrMin= 1.68D-06 + ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01 + Coeff-Com: 0.560D-02 0.104D+01 + Coeff: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01 + Coeff: 0.560D-02 0.104D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=4.44D-06 DE=-6.05D-09 OVMax= 5.29D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -547.178616962994 Delta-E= -0.000000000303 Rises=F Damp=F + DIIS: error= 4.74D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -547.178616962994 IErMin= 9 ErrMin= 4.74D-07 + ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 1.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01 + Coeff-Com: -0.413D-01-0.206D+00 0.124D+01 + Coeff: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01 + Coeff: -0.413D-01-0.206D+00 0.124D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.65D-06 DE=-3.03D-10 OVMax= 2.00D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -547.178616963019 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -547.178616963019 IErMin=10 ErrMin= 1.23D-07 + ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 9.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02 + Coeff-Com: 0.161D-01 0.187D-01-0.478D+00 0.145D+01 + Coeff: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02 + Coeff: 0.161D-01 0.187D-01-0.478D+00 0.145D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=4.53D-08 MaxDP=5.23D-07 DE=-2.43D-11 OVMax= 7.70D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -547.178616963021 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.65D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -547.178616963021 IErMin=11 ErrMin= 2.65D-08 + ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 8.42D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03 + Coeff-Com: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01 + Coeff: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03 + Coeff: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=1.70D-07 DE=-2.61D-12 OVMax= 1.98D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -547.178616963019 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 6.81D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -547.178616963021 IErMin=12 ErrMin= 6.81D-09 + ErrMax= 6.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-15 BMatP= 2.90D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04 + Coeff-Com: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01 + Coeff: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04 + Coeff: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01 + Gap= 0.503 Goal= None Shift= 0.000 + RMSDP=2.96D-09 MaxDP=5.32D-08 DE= 2.05D-12 OVMax= 5.64D-08 + + SCF Done: E(ROHF) = -547.178616963 A.U. after 12 cycles + NFock= 12 Conv=0.30D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.470255888892D+02 PE=-1.515485011249D+03 EE= 3.137632696058D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.42D-04 + Largest core mixing into a valence orbital is 1.75D-04 + Largest valence mixing into a core orbital is 3.42D-04 + Largest core mixing into a valence orbital is 1.75D-04 + Range of M.O.s used for correlation: 8 46 + NBasis= 46 NAE= 16 NBE= 16 NFC= 7 NFV= 0 + NROrb= 39 NOA= 9 NOB= 9 NVA= 30 NVB= 30 + Singles contribution to E2= -0.2633429079D-15 + Leave Link 801 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 33331418 + LASXX= 55372 LTotXX= 55372 LenRXX= 119105 + LTotAB= 63733 MaxLAS= 273780 LenRXY= 0 + NonZer= 174477 LenScr= 720896 LnRSAI= 273780 + LnScr1= 786432 LExtra= 0 Total= 1900213 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 33331418 + LASXX= 55372 LTotXX= 55372 LenRXX= 93150 + LTotAB= 37778 MaxLAS= 273780 LenRXY= 0 + NonZer= 148522 LenScr= 720896 LnRSAI= 273780 + LnScr1= 786432 LExtra= 0 Total= 1874258 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2442461709D-01 E2= -0.7270554071D-01 + alpha-beta T2 = 0.1254669221D+00 E2= -0.3751152196D+00 + beta-beta T2 = 0.2442461709D-01 E2= -0.7270554071D-01 + ANorm= 0.1083658690D+01 + E2 = -0.5205263010D+00 EUMP2 = -0.54769914326400D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.54717861696D+03 E(PMP2)= -0.54769914326D+03 + Leave Link 804 at Tue Mar 26 00:05:58 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 7 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409495. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= -0.63108416D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6779458D-01 conv= 1.00D-05. + RLE energy= -0.5099876392 + E3= 0.17067280D-01 EROMP3= -0.54768207598D+03 + E4(SDQ)= -0.18492017D-01 ROMP4(SDQ)= -0.54770056800D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.50976986 E(Corr)= -547.68838683 + NORM(A)= 0.10787029D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.8591581D-01 conv= 1.00D-05. + RLE energy= -0.5037313131 + DE(Corr)= -0.49298168 E(CORR)= -547.67159864 Delta= 1.68D-02 + NORM(A)= 0.10764232D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.3276428D-01 conv= 1.00D-05. + RLE energy= -0.5120961633 + DE(Corr)= -0.50205252 E(CORR)= -547.68066948 Delta=-9.07D-03 + NORM(A)= 0.10804624D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1694315D-01 conv= 1.00D-05. + RLE energy= -0.5184690829 + DE(Corr)= -0.50242146 E(CORR)= -547.68103842 Delta=-3.69D-04 + NORM(A)= 0.10982386D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.8239361D-01 conv= 1.00D-05. + RLE energy= -0.5172432310 + DE(Corr)= -0.52440548 E(CORR)= -547.70302244 Delta=-2.20D-02 + NORM(A)= 0.10912714D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1836360D-02 conv= 1.00D-05. + RLE energy= -0.5172358656 + DE(Corr)= -0.51583206 E(CORR)= -547.69444903 Delta= 8.57D-03 + NORM(A)= 0.10926607D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1540759D-03 conv= 1.00D-05. + RLE energy= -0.5172891120 + DE(Corr)= -0.51730202 E(CORR)= -547.69591899 Delta=-1.47D-03 + NORM(A)= 0.10927956D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5249210D-03 conv= 1.00D-05. + RLE energy= -0.5172940609 + DE(Corr)= -0.51729234 E(CORR)= -547.69590930 Delta= 9.69D-06 + NORM(A)= 0.10928031D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.6394666D-04 conv= 1.00D-05. + RLE energy= -0.5172898132 + DE(Corr)= -0.51728593 E(CORR)= -547.69590289 Delta= 6.40D-06 + NORM(A)= 0.10928044D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5306637D-04 conv= 1.00D-05. + RLE energy= -0.5172898384 + DE(Corr)= -0.51729129 E(CORR)= -547.69590826 Delta=-5.36D-06 + NORM(A)= 0.10928027D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.7806619D-05 conv= 1.00D-05. + RLE energy= -0.5172895455 + DE(Corr)= -0.51728929 E(CORR)= -547.69590625 Delta= 2.01D-06 + NORM(A)= 0.10928028D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.9091028D-05 conv= 1.00D-05. + RLE energy= -0.5172900702 + DE(Corr)= -0.51729011 E(CORR)= -547.69590707 Delta=-8.20D-07 + NORM(A)= 0.10928031D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0311280D-05 conv= 1.00D-05. + RLE energy= -0.5172900179 + DE(Corr)= -0.51728995 E(CORR)= -547.69590691 Delta= 1.57D-07 + NORM(A)= 0.10928033D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.5295518D-06 conv= 1.00D-05. + RLE energy= -0.5172901090 + DE(Corr)= -0.51729009 E(CORR)= -547.69590706 Delta=-1.42D-07 + NORM(A)= 0.10928034D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.1159549D-06 conv= 1.00D-05. + RLE energy= -0.5172901216 + DE(Corr)= -0.51729010 E(CORR)= -547.69590706 Delta=-7.35D-09 + NORM(A)= 0.10928035D+01 + CI/CC converged in 15 iterations to DelEn=-7.35D-09 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 15 15 17 17 -0.109767D+00 + Largest amplitude= 1.10D-01 + Time for triples= 21.30 seconds. + T4(CCSD)= -0.23462792D-01 + T5(CCSD)= 0.26606538D-02 + CCSD(T)= -0.54771670920D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 28.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) + (B2) (A1) (B1) (B2) (A2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) + (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) + (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404 + Alpha occ. eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884 + Alpha occ. eigenvalues -- -0.68960 -0.68730 -0.65609 -0.52885 -0.50405 + Alpha occ. eigenvalues -- -0.48275 + Alpha virt. eigenvalues -- 0.01980 0.24265 0.24931 0.58272 0.58653 + Alpha virt. eigenvalues -- 0.63417 0.68379 0.77337 0.80080 0.82490 + Alpha virt. eigenvalues -- 0.98774 1.01041 1.21589 1.22332 1.30294 + Alpha virt. eigenvalues -- 1.30370 1.36002 1.53844 1.91557 2.06646 + Alpha virt. eigenvalues -- 2.89329 2.89573 2.90217 2.92413 2.96947 + Alpha virt. eigenvalues -- 3.06429 3.14582 3.29360 3.59923 3.69902 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404 + 1 1 S 1S 1.00127 0.00000 -0.00001 -0.27508 0.00000 + 2 2S -0.00450 0.00000 -0.00007 1.03522 0.00000 + 3 3S 0.00078 0.00000 -0.00015 0.03312 0.00000 + 4 4S -0.00026 0.00000 0.00337 -0.00767 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00002 0.00000 0.00000 0.99638 + 7 5PZ -0.00008 0.00000 0.00003 -0.00916 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00031 0.00000 0.00000 0.01047 + 10 6PZ -0.00004 0.00000 -0.00040 -0.00226 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00146 0.00000 0.00000 -0.00006 + 13 7PZ -0.00003 0.00000 -0.00143 0.00024 0.00000 + 14 8D 0 -0.00002 0.00000 0.00010 -0.00041 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00008 0.00000 0.00000 -0.00117 + 17 8D+2 -0.00006 0.00000 -0.00018 -0.00124 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00001 0.70510 0.70513 -0.00022 -0.00062 + 20 2S 0.00002 0.01081 0.01099 0.00034 0.00083 + 21 3S -0.00009 -0.00319 -0.00400 -0.00086 -0.00001 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00002 -0.00100 -0.00098 -0.00014 -0.00105 + 24 4PZ -0.00001 0.00055 0.00048 0.00011 0.00077 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00008 0.00076 0.00138 0.00134 0.00004 + 27 5PZ -0.00006 -0.00065 -0.00042 -0.00100 0.00008 + 28 6D 0 0.00000 0.00004 0.00013 -0.00005 0.00004 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00005 0.00002 0.00003 0.00023 -0.00057 + 31 6D+2 0.00004 -0.00007 0.00001 0.00017 -0.00036 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00001 -0.70510 0.70513 -0.00022 0.00062 + 34 2S 0.00002 -0.01081 0.01099 0.00034 -0.00083 + 35 3S -0.00009 0.00319 -0.00400 -0.00086 0.00001 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00002 -0.00100 0.00098 0.00014 -0.00105 + 38 4PZ -0.00001 -0.00055 0.00048 0.00011 -0.00077 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00008 0.00076 -0.00138 -0.00134 0.00004 + 41 5PZ -0.00006 0.00065 -0.00042 -0.00100 -0.00008 + 42 6D 0 0.00000 -0.00004 0.00013 -0.00005 -0.00004 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 -0.00005 0.00002 -0.00003 -0.00023 -0.00057 + 45 6D+2 0.00004 0.00007 0.00001 0.00017 0.00036 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (B1)--O (A1)--O (A1)--O (B2)--O (A1)--O + Eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884 + 1 1 S 1S 0.00000 -0.00278 0.04636 0.00000 0.06065 + 2 2S 0.00000 0.01031 -0.16021 0.00000 -0.19851 + 3 3S 0.00000 -0.00160 0.30122 0.00000 0.44782 + 4 4S 0.00000 0.00128 0.10011 0.00000 0.29414 + 5 5PX 0.99653 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.12371 0.00000 + 7 5PZ 0.00000 0.99690 0.06030 0.00000 -0.03719 + 8 6PX 0.01047 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.24110 0.00000 + 10 6PZ 0.00000 0.00885 -0.11243 0.00000 0.08069 + 11 7PX -0.00058 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.03664 0.00000 + 13 7PZ 0.00000 -0.00011 0.00469 0.00000 0.08398 + 14 8D 0 0.00000 -0.00057 -0.00957 0.00000 -0.00139 + 15 8D+1 -0.00038 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.08590 0.00000 + 17 8D+2 0.00000 -0.00020 -0.04610 0.00000 0.00679 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00036 -0.12738 -0.14771 0.09457 + 20 2S 0.00000 -0.00039 0.26599 0.31331 -0.20609 + 21 3S 0.00000 -0.00064 0.26977 0.31145 -0.30812 + 22 4PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 0.00086 -0.09152 -0.06758 -0.16376 + 24 4PZ 0.00000 -0.00017 0.04881 0.05116 0.12811 + 25 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.00022 -0.03995 -0.01998 -0.09070 + 27 5PZ 0.00000 -0.00024 0.01609 0.01931 0.06051 + 28 6D 0 0.00000 0.00016 -0.00389 0.00107 -0.00107 + 29 6D+1 0.00008 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00028 -0.01078 -0.00866 -0.01061 + 31 6D+2 0.00000 0.00034 -0.01083 -0.00532 -0.00678 + 32 6D-2 -0.00012 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00000 0.00036 -0.12738 0.14771 0.09457 + 34 2S 0.00000 -0.00039 0.26599 -0.31331 -0.20609 + 35 3S 0.00000 -0.00064 0.26977 -0.31145 -0.30812 + 36 4PX 0.00023 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.00086 0.09152 -0.06758 0.16376 + 38 4PZ 0.00000 -0.00017 0.04881 -0.05116 0.12811 + 39 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 -0.00022 0.03995 -0.01998 0.09070 + 41 5PZ 0.00000 -0.00024 0.01609 -0.01931 0.06051 + 42 6D 0 0.00000 0.00016 -0.00389 -0.00107 -0.00107 + 43 6D+1 0.00008 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 -0.00028 0.01078 -0.00866 0.01061 + 45 6D+2 0.00000 0.00034 -0.01083 0.00532 -0.00678 + 46 6D-2 0.00012 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (B2)--O (A1)--O (B1)--O (B2)--O (A2)--O + Eigenvalues -- -0.68960 -0.68730 -0.65609 -0.52885 -0.50405 + 1 1 S 1S 0.00000 0.00606 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.03480 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.02153 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.18394 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.17449 0.00000 0.00000 + 6 5PY -0.16031 0.00000 0.00000 0.01376 0.00000 + 7 5PZ 0.00000 -0.16740 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.40057 0.00000 0.00000 + 9 6PY 0.38114 0.00000 0.00000 -0.04736 0.00000 + 10 6PZ 0.00000 0.38821 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.23898 0.00000 0.00000 + 12 7PY 0.05858 0.00000 0.00000 0.07015 0.00000 + 13 7PZ 0.00000 0.17000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.06911 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.06498 0.00000 0.00000 + 16 8D-1 -0.06166 0.00000 0.00000 0.12325 0.00000 + 17 8D+2 0.00000 -0.02122 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.15893 + 19 2 O 1S 0.05943 -0.02381 0.00000 -0.00396 0.00000 + 20 2S -0.12826 0.05116 0.00000 0.01373 0.00000 + 21 3S -0.24420 0.08632 0.00000 0.01567 0.00000 + 22 4PX 0.00000 0.00000 0.31380 0.00000 0.42061 + 23 4PY -0.24722 0.27856 0.00000 0.33288 0.00000 + 24 4PZ 0.27624 0.19095 0.00000 0.30495 0.00000 + 25 5PX 0.00000 0.00000 0.21485 0.00000 0.34568 + 26 5PY -0.13742 0.18703 0.00000 0.23940 0.00000 + 27 5PZ 0.17470 0.12380 0.00000 0.23839 0.00000 + 28 6D 0 0.00443 0.01543 0.00000 0.01759 0.00000 + 29 6D+1 0.00000 0.00000 0.01249 0.00000 0.01196 + 30 6D-1 -0.01733 -0.00191 0.00000 -0.00667 0.00000 + 31 6D+2 -0.00725 0.01485 0.00000 0.01196 0.00000 + 32 6D-2 0.00000 0.00000 -0.02159 0.00000 -0.01953 + 33 3 O 1S -0.05943 -0.02381 0.00000 0.00396 0.00000 + 34 2S 0.12826 0.05116 0.00000 -0.01373 0.00000 + 35 3S 0.24420 0.08632 0.00000 -0.01567 0.00000 + 36 4PX 0.00000 0.00000 0.31380 0.00000 -0.42061 + 37 4PY -0.24722 -0.27856 0.00000 0.33288 0.00000 + 38 4PZ -0.27624 0.19095 0.00000 -0.30495 0.00000 + 39 5PX 0.00000 0.00000 0.21485 0.00000 -0.34568 + 40 5PY -0.13742 -0.18703 0.00000 0.23940 0.00000 + 41 5PZ -0.17470 0.12380 0.00000 -0.23839 0.00000 + 42 6D 0 -0.00443 0.01543 0.00000 -0.01759 0.00000 + 43 6D+1 0.00000 0.00000 0.01249 0.00000 -0.01196 + 44 6D-1 -0.01733 0.00191 0.00000 -0.00667 0.00000 + 45 6D+2 0.00725 0.01485 0.00000 -0.01196 0.00000 + 46 6D-2 0.00000 0.00000 0.02159 0.00000 -0.01953 + 16 17 18 19 20 + (A1)--O (B1)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- -0.48275 0.01980 0.24265 0.24931 0.58272 + 1 1 S 1S 0.02075 0.00000 0.01867 0.00000 -0.08515 + 2 2S -0.10273 0.00000 -0.15579 0.00000 -0.18603 + 3 3S 0.10363 0.00000 0.00534 0.00000 -1.46404 + 4 4S 0.50451 0.00000 1.24567 0.00000 1.72235 + 5 5PX 0.00000 -0.19292 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.11437 0.00000 + 7 5PZ -0.13668 0.00000 0.10552 0.00000 0.18193 + 8 6PX 0.00000 0.46614 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.26065 0.00000 + 10 6PZ 0.33740 0.00000 -0.25209 0.00000 -0.74114 + 11 7PX 0.00000 0.62105 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.47714 0.00000 + 13 7PZ 0.14489 0.00000 -1.08211 0.00000 0.61422 + 14 8D 0 0.09656 0.00000 -0.08559 0.00000 0.05955 + 15 8D+1 0.00000 0.08527 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.16543 0.00000 + 17 8D+2 0.12804 0.00000 0.19976 0.00000 0.09358 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00301 0.00000 0.06001 0.05593 0.00989 + 20 2S -0.00056 0.00000 -0.08338 -0.05240 -0.03688 + 21 3S -0.03100 0.00000 -0.66309 -0.75806 -0.14991 + 22 4PX 0.00000 -0.31270 0.00000 0.00000 0.00000 + 23 4PY 0.06836 0.00000 0.25696 0.03654 -0.02484 + 24 4PZ -0.37054 0.00000 0.02607 -0.20579 0.05171 + 25 5PX 0.00000 -0.37155 0.00000 0.00000 0.00000 + 26 5PY 0.04804 0.00000 0.48507 0.15517 0.04890 + 27 5PZ -0.29642 0.00000 0.02631 -0.35197 -0.06282 + 28 6D 0 -0.00409 0.00000 -0.00504 0.00465 -0.01109 + 29 6D+1 0.00000 0.00023 0.00000 0.00000 0.00000 + 30 6D-1 0.01238 0.00000 0.00764 0.00615 0.02218 + 31 6D+2 0.00444 0.00000 0.00900 0.00654 0.00565 + 32 6D-2 0.00000 0.00158 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00301 0.00000 0.06001 -0.05593 0.00989 + 34 2S -0.00056 0.00000 -0.08338 0.05240 -0.03688 + 35 3S -0.03100 0.00000 -0.66309 0.75806 -0.14991 + 36 4PX 0.00000 -0.31270 0.00000 0.00000 0.00000 + 37 4PY -0.06836 0.00000 -0.25696 0.03654 0.02484 + 38 4PZ -0.37054 0.00000 0.02607 0.20579 0.05171 + 39 5PX 0.00000 -0.37155 0.00000 0.00000 0.00000 + 40 5PY -0.04804 0.00000 -0.48507 0.15517 -0.04890 + 41 5PZ -0.29642 0.00000 0.02631 0.35197 -0.06282 + 42 6D 0 -0.00409 0.00000 -0.00504 -0.00465 -0.01109 + 43 6D+1 0.00000 0.00023 0.00000 0.00000 0.00000 + 44 6D-1 -0.01238 0.00000 -0.00764 0.00615 -0.02218 + 45 6D+2 0.00444 0.00000 0.00900 -0.00654 0.00565 + 46 6D-2 0.00000 -0.00158 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (B1)--V (A1)--V (B2)--V (B1)--V (A1)--V + Eigenvalues -- 0.58653 0.63417 0.68379 0.77337 0.80080 + 1 1 S 1S 0.00000 -0.06828 0.00000 0.00000 -0.00426 + 2 2S 0.00000 -0.16279 0.00000 0.00000 -0.05720 + 3 3S 0.00000 -1.18396 0.00000 0.00000 -0.14277 + 4 4S 0.00000 1.72518 0.00000 0.00000 0.69319 + 5 5PX 0.29196 0.00000 0.00000 -0.07273 0.00000 + 6 5PY 0.00000 0.00000 0.27458 0.00000 0.00000 + 7 5PZ 0.00000 -0.22159 0.00000 0.00000 -0.01963 + 8 6PX -1.17660 0.00000 0.00000 0.31949 0.00000 + 9 6PY 0.00000 0.00000 -1.03214 0.00000 0.00000 + 10 6PZ 0.00000 0.85329 0.00000 0.00000 0.09475 + 11 7PX 1.19925 0.00000 0.00000 -0.47151 0.00000 + 12 7PY 0.00000 0.00000 1.53490 0.00000 0.00000 + 13 7PZ 0.00000 -1.11043 0.00000 0.00000 -0.57315 + 14 8D 0 0.00000 -0.25554 0.00000 0.00000 0.90357 + 15 8D+1 0.24787 0.00000 0.00000 0.97063 0.00000 + 16 8D-1 0.00000 0.00000 -0.57074 0.00000 0.00000 + 17 8D+2 0.00000 -0.31102 0.00000 0.00000 -0.39981 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00910 0.00849 0.00000 0.02371 + 20 2S 0.00000 0.04675 0.06871 0.00000 -0.07209 + 21 3S 0.00000 -0.60793 -0.69417 0.00000 -0.32739 + 22 4PX 0.01345 0.00000 0.00000 0.18286 0.00000 + 23 4PY 0.00000 -0.21362 -0.19180 0.00000 0.08915 + 24 4PZ 0.00000 0.08283 0.12593 0.00000 0.19735 + 25 5PX -0.07599 0.00000 0.00000 0.13488 0.00000 + 26 5PY 0.00000 0.13494 0.13621 0.00000 0.27080 + 27 5PZ 0.00000 -0.06293 -0.09051 0.00000 -0.01241 + 28 6D 0 0.00000 0.02292 -0.01224 0.00000 -0.00118 + 29 6D+1 -0.00998 0.00000 0.00000 0.01493 0.00000 + 30 6D-1 0.00000 0.02334 0.04494 0.00000 0.03388 + 31 6D+2 0.00000 0.04201 0.02539 0.00000 -0.01548 + 32 6D-2 0.02795 0.00000 0.00000 0.02387 0.00000 + 33 3 O 1S 0.00000 0.00910 -0.00849 0.00000 0.02371 + 34 2S 0.00000 0.04675 -0.06871 0.00000 -0.07209 + 35 3S 0.00000 -0.60793 0.69417 0.00000 -0.32739 + 36 4PX 0.01345 0.00000 0.00000 0.18286 0.00000 + 37 4PY 0.00000 0.21362 -0.19180 0.00000 -0.08915 + 38 4PZ 0.00000 0.08283 -0.12593 0.00000 0.19735 + 39 5PX -0.07599 0.00000 0.00000 0.13488 0.00000 + 40 5PY 0.00000 -0.13494 0.13621 0.00000 -0.27080 + 41 5PZ 0.00000 -0.06293 0.09051 0.00000 -0.01241 + 42 6D 0 0.00000 0.02292 0.01224 0.00000 -0.00118 + 43 6D+1 -0.00998 0.00000 0.00000 0.01493 0.00000 + 44 6D-1 0.00000 -0.02334 0.04494 0.00000 -0.03388 + 45 6D+2 0.00000 0.04201 -0.02539 0.00000 -0.01548 + 46 6D-2 -0.02795 0.00000 0.00000 -0.02387 0.00000 + 26 27 28 29 30 + (A2)--V (A1)--V (B2)--V (A1)--V (A2)--V + Eigenvalues -- 0.82490 0.98774 1.01041 1.21589 1.22332 + 1 1 S 1S 0.00000 0.02490 0.00000 -0.00610 0.00000 + 2 2S 0.00000 -0.00968 0.00000 -0.01317 0.00000 + 3 3S 0.00000 0.35483 0.00000 -0.10624 0.00000 + 4 4S 0.00000 1.31944 0.00000 0.10655 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.18570 0.00000 0.00000 + 7 5PZ 0.00000 0.12187 0.00000 -0.02759 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.01819 0.00000 0.00000 + 10 6PZ 0.00000 -0.65229 0.00000 0.11343 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.38231 0.00000 0.00000 + 13 7PZ 0.00000 -0.14224 0.00000 -0.58434 0.00000 + 14 8D 0 0.00000 -0.32223 0.00000 0.35552 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.79444 0.00000 0.00000 + 17 8D+2 0.00000 -0.85644 0.00000 0.16846 0.00000 + 18 8D-2 1.03236 0.00000 0.00000 0.00000 -0.26672 + 19 2 O 1S 0.00000 0.06354 0.06390 0.00598 0.00000 + 20 2S 0.00000 -0.16391 -0.17192 -0.10181 0.00000 + 21 3S 0.00000 -0.70186 -0.62878 0.02419 0.00000 + 22 4PX -0.21856 0.00000 0.00000 0.00000 -0.67075 + 23 4PY 0.00000 -0.21470 -0.14738 -0.39302 0.00000 + 24 4PZ 0.00000 -0.00739 0.13865 -0.49697 0.00000 + 25 5PX -0.20089 0.00000 0.00000 0.00000 0.81669 + 26 5PY 0.00000 0.89757 0.97507 0.46348 0.00000 + 27 5PZ 0.00000 -0.59026 -0.54373 0.78212 0.00000 + 28 6D 0 0.00000 0.01822 -0.01232 -0.02951 0.00000 + 29 6D+1 0.03431 0.00000 0.00000 0.00000 -0.01919 + 30 6D-1 0.00000 -0.01415 -0.01490 0.02523 0.00000 + 31 6D+2 0.00000 -0.00188 -0.01272 -0.00954 0.00000 + 32 6D-2 -0.02678 0.00000 0.00000 0.00000 0.02968 + 33 3 O 1S 0.00000 0.06354 -0.06390 0.00598 0.00000 + 34 2S 0.00000 -0.16391 0.17192 -0.10181 0.00000 + 35 3S 0.00000 -0.70186 0.62878 0.02419 0.00000 + 36 4PX 0.21856 0.00000 0.00000 0.00000 0.67075 + 37 4PY 0.00000 0.21470 -0.14738 0.39302 0.00000 + 38 4PZ 0.00000 -0.00739 -0.13865 -0.49697 0.00000 + 39 5PX 0.20089 0.00000 0.00000 0.00000 -0.81669 + 40 5PY 0.00000 -0.89757 0.97507 -0.46348 0.00000 + 41 5PZ 0.00000 -0.59026 0.54373 0.78212 0.00000 + 42 6D 0 0.00000 0.01822 0.01232 -0.02951 0.00000 + 43 6D+1 -0.03431 0.00000 0.00000 0.00000 0.01919 + 44 6D-1 0.00000 0.01415 -0.01490 -0.02523 0.00000 + 45 6D+2 0.00000 -0.00188 0.01272 -0.00954 0.00000 + 46 6D-2 -0.02678 0.00000 0.00000 0.00000 0.02968 + 31 32 33 34 35 + (B1)--V (B2)--V (A1)--V (B2)--V (B2)--V + Eigenvalues -- 1.30294 1.30370 1.36002 1.53844 1.91557 + 1 1 S 1S 0.00000 0.00000 0.00757 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.18170 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.40713 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.42538 0.00000 0.00000 + 5 5PX -0.02127 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.03982 0.00000 0.10731 0.02662 + 7 5PZ 0.00000 0.00000 -0.06060 0.00000 0.00000 + 8 6PX 0.07710 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.15401 0.00000 -0.24303 -0.41345 + 10 6PZ 0.00000 0.00000 0.10396 0.00000 0.00000 + 11 7PX -0.62689 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.31976 0.00000 -0.67162 -1.27189 + 13 7PZ 0.00000 0.00000 0.13422 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.14325 0.00000 0.00000 + 15 8D+1 0.24327 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.27486 0.00000 0.90224 0.26470 + 17 8D+2 0.00000 0.00000 0.72256 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00332 -0.01625 -0.02686 0.00971 + 20 2S 0.00000 0.11385 0.10646 -0.00960 -1.30863 + 21 3S 0.00000 -0.10692 0.21648 0.66249 2.16335 + 22 4PX -0.67640 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.00000 -0.19922 -0.50763 -0.68381 0.03928 + 24 4PZ 0.00000 -0.63545 0.44777 0.17139 -0.12570 + 25 5PX 0.93863 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.00000 0.41348 0.39111 0.32588 -0.48314 + 27 5PZ 0.00000 0.74726 -0.28708 0.02789 0.54828 + 28 6D 0 0.00000 -0.02957 -0.04277 0.04395 -0.01288 + 29 6D+1 -0.01570 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.01241 -0.01885 0.00393 0.09095 + 31 6D+2 0.00000 -0.02561 -0.01858 -0.00364 0.06265 + 32 6D-2 0.03799 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00000 0.00332 -0.01625 0.02686 -0.00971 + 34 2S 0.00000 -0.11385 0.10646 0.00960 1.30863 + 35 3S 0.00000 0.10692 0.21648 -0.66249 -2.16335 + 36 4PX -0.67640 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 -0.19922 0.50763 -0.68381 0.03928 + 38 4PZ 0.00000 0.63545 0.44777 -0.17139 0.12570 + 39 5PX 0.93863 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.41348 -0.39111 0.32588 -0.48314 + 41 5PZ 0.00000 -0.74726 -0.28708 -0.02789 -0.54828 + 42 6D 0 0.00000 0.02957 -0.04277 -0.04395 0.01288 + 43 6D+1 -0.01570 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.01241 0.01885 0.00393 0.09095 + 45 6D+2 0.00000 0.02561 -0.01858 0.00364 -0.06265 + 46 6D-2 -0.03799 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + (A1)--V (A2)--V (B2)--V (B1)--V (A1)--V + Eigenvalues -- 2.06646 2.89329 2.89573 2.90217 2.92413 + 1 1 S 1S -0.00939 0.00000 0.00000 0.00000 0.00261 + 2 2S -0.14248 0.00000 0.00000 0.00000 0.01314 + 3 3S -0.30827 0.00000 0.00000 0.00000 0.05991 + 4 4S 2.63440 0.00000 0.00000 0.00000 -0.05702 + 5 5PX 0.00000 0.00000 0.00000 0.02036 0.00000 + 6 5PY 0.00000 0.00000 0.00657 0.00000 0.00000 + 7 5PZ 0.03068 0.00000 0.00000 0.00000 0.00402 + 8 6PX 0.00000 0.00000 0.00000 -0.07008 0.00000 + 9 6PY 0.00000 0.00000 -0.00663 0.00000 0.00000 + 10 6PZ -0.30504 0.00000 0.00000 0.00000 -0.02663 + 11 7PX 0.00000 0.00000 0.00000 -0.02155 0.00000 + 12 7PY 0.00000 0.00000 -0.04493 0.00000 0.00000 + 13 7PZ -1.10499 0.00000 0.00000 0.00000 0.02511 + 14 8D 0 0.04263 0.00000 0.00000 0.00000 -0.05620 + 15 8D+1 0.00000 0.00000 0.00000 -0.01760 0.00000 + 16 8D-1 0.00000 0.00000 -0.03537 0.00000 0.00000 + 17 8D+2 -0.45031 0.00000 0.00000 0.00000 0.10528 + 18 8D-2 0.00000 0.02807 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00655 0.00000 -0.00071 0.00000 -0.00153 + 20 2S 1.34289 0.00000 0.00378 0.00000 0.02574 + 21 3S -2.54427 0.00000 0.00665 0.00000 0.00749 + 22 4PX 0.00000 0.01442 0.00000 -0.02517 0.00000 + 23 4PY -0.06151 0.00000 -0.02963 0.00000 -0.03192 + 24 4PZ -0.06767 0.00000 -0.02532 0.00000 0.01186 + 25 5PX 0.00000 -0.01950 0.00000 0.03453 0.00000 + 26 5PY 0.88009 0.00000 0.04630 0.00000 0.02093 + 27 5PZ -0.19014 0.00000 0.03588 0.00000 -0.00648 + 28 6D 0 -0.04564 0.00000 -0.21067 0.00000 0.48701 + 29 6D+1 0.00000 0.51045 0.00000 0.69807 0.00000 + 30 6D-1 -0.08014 0.00000 -0.39771 0.00000 0.32175 + 31 6D+2 -0.11337 0.00000 0.54624 0.00000 -0.40037 + 32 6D-2 0.00000 0.48974 0.00000 0.11826 0.00000 + 33 3 O 1S 0.00655 0.00000 0.00071 0.00000 -0.00153 + 34 2S 1.34289 0.00000 -0.00378 0.00000 0.02574 + 35 3S -2.54427 0.00000 -0.00665 0.00000 0.00749 + 36 4PX 0.00000 -0.01442 0.00000 -0.02517 0.00000 + 37 4PY 0.06151 0.00000 -0.02963 0.00000 0.03192 + 38 4PZ -0.06767 0.00000 0.02532 0.00000 0.01186 + 39 5PX 0.00000 0.01950 0.00000 0.03453 0.00000 + 40 5PY -0.88009 0.00000 0.04630 0.00000 -0.02093 + 41 5PZ -0.19014 0.00000 -0.03588 0.00000 -0.00648 + 42 6D 0 -0.04564 0.00000 0.21067 0.00000 0.48701 + 43 6D+1 0.00000 -0.51045 0.00000 0.69807 0.00000 + 44 6D-1 0.08014 0.00000 -0.39771 0.00000 -0.32175 + 45 6D+2 -0.11337 0.00000 -0.54624 0.00000 -0.40037 + 46 6D-2 0.00000 0.48974 0.00000 -0.11826 0.00000 + 41 42 43 44 45 + (B2)--V (B1)--V (A2)--V (A1)--V (A1)--V + Eigenvalues -- 2.96947 3.06429 3.14582 3.29360 3.59923 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00267 -0.04087 + 2 2S 0.00000 0.00000 0.00000 -0.00617 0.02022 + 3 3S 0.00000 0.00000 0.00000 0.03859 -0.61110 + 4 4S 0.00000 0.00000 0.00000 0.29368 -1.23205 + 5 5PX 0.00000 -0.05265 0.00000 0.00000 0.00000 + 6 5PY 0.02891 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.05486 -0.10414 + 8 6PX 0.00000 0.17531 0.00000 0.00000 0.00000 + 9 6PY -0.14429 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 -0.22230 0.63917 + 11 7PX 0.00000 0.13433 0.00000 0.00000 0.00000 + 12 7PY -0.00268 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 -0.28892 0.33743 + 14 8D 0 0.00000 0.00000 0.00000 0.42700 0.14314 + 15 8D+1 0.00000 -0.27641 0.00000 0.00000 0.00000 + 16 8D-1 -0.26117 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.18292 0.60278 + 18 8D-2 0.00000 0.00000 0.44276 0.00000 0.00000 + 19 2 O 1S 0.00185 0.00000 0.00000 0.00321 -0.02900 + 20 2S -0.09985 0.00000 0.00000 0.19189 -0.54191 + 21 3S 0.06584 0.00000 0.00000 -0.33342 1.37048 + 22 4PX 0.00000 0.06710 0.04477 0.00000 0.00000 + 23 4PY 0.03125 0.00000 0.00000 -0.07300 0.01539 + 24 4PZ -0.07894 0.00000 0.00000 -0.01788 0.00409 + 25 5PX 0.00000 -0.17041 -0.16384 0.00000 0.00000 + 26 5PY -0.00001 0.00000 0.00000 0.24985 -0.68325 + 27 5PZ 0.11421 0.00000 0.00000 0.15038 0.39777 + 28 6D 0 0.66578 0.00000 0.00000 0.54429 0.01704 + 29 6D+1 0.00000 -0.12833 -0.50855 0.00000 0.00000 + 30 6D-1 -0.25122 0.00000 0.00000 -0.32730 -0.63481 + 31 6D+2 0.08237 0.00000 0.00000 0.40159 -0.49166 + 32 6D-2 0.00000 0.71758 0.54042 0.00000 0.00000 + 33 3 O 1S -0.00185 0.00000 0.00000 0.00321 -0.02900 + 34 2S 0.09985 0.00000 0.00000 0.19189 -0.54191 + 35 3S -0.06584 0.00000 0.00000 -0.33342 1.37048 + 36 4PX 0.00000 0.06710 -0.04477 0.00000 0.00000 + 37 4PY 0.03125 0.00000 0.00000 0.07300 -0.01539 + 38 4PZ 0.07894 0.00000 0.00000 -0.01788 0.00409 + 39 5PX 0.00000 -0.17041 0.16384 0.00000 0.00000 + 40 5PY -0.00001 0.00000 0.00000 -0.24985 0.68325 + 41 5PZ -0.11421 0.00000 0.00000 0.15038 0.39777 + 42 6D 0 -0.66578 0.00000 0.00000 0.54429 0.01704 + 43 6D+1 0.00000 -0.12833 0.50855 0.00000 0.00000 + 44 6D-1 -0.25122 0.00000 0.00000 0.32730 0.63481 + 45 6D+2 -0.08237 0.00000 0.00000 0.40159 -0.49166 + 46 6D-2 0.00000 -0.71758 0.54042 0.00000 0.00000 + 46 + (B2)--V + Eigenvalues -- 3.69902 + 1 1 S 1S 0.00000 + 2 2S 0.00000 + 3 3S 0.00000 + 4 4S 0.00000 + 5 5PX 0.00000 + 6 5PY 0.19383 + 7 5PZ 0.00000 + 8 6PX 0.00000 + 9 6PY -1.12593 + 10 6PZ 0.00000 + 11 7PX 0.00000 + 12 7PY -0.50968 + 13 7PZ 0.00000 + 14 8D 0 0.00000 + 15 8D+1 0.00000 + 16 8D-1 0.71264 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 O 1S -0.03091 + 20 2S -0.43516 + 21 3S 1.24061 + 22 4PX 0.00000 + 23 4PY -0.05339 + 24 4PZ 0.01641 + 25 5PX 0.00000 + 26 5PY -0.62814 + 27 5PZ 0.37888 + 28 6D 0 -0.18244 + 29 6D+1 0.00000 + 30 6D-1 -0.61438 + 31 6D+2 -0.53067 + 32 6D-2 0.00000 + 33 3 O 1S 0.03091 + 34 2S 0.43516 + 35 3S -1.24061 + 36 4PX 0.00000 + 37 4PY -0.05339 + 38 4PZ -0.01641 + 39 5PX 0.00000 + 40 5PY -0.62814 + 41 5PZ -0.37888 + 42 6D 0 0.18244 + 43 6D+1 0.00000 + 44 6D-1 -0.61438 + 45 6D+2 0.53067 + 46 6D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08451 + 2 2S -0.31111 1.14864 + 3 3S 0.03508 -0.11429 0.30358 + 4 4S 0.03591 -0.14058 0.21786 0.38497 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.02352 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00364 0.01839 -0.01816 -0.10331 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05946 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00959 -0.04842 0.04550 0.25413 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.04228 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00925 -0.03797 0.05770 0.12953 0.00000 + 14 8D 0 0.00115 -0.00613 0.00500 0.03464 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01096 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00108 -0.00766 0.00193 0.05809 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000 + 20 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000 + 21 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 23 4PY -0.01101 0.03031 -0.08783 0.02840 0.00000 + 24 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750 + 26 5PY -0.00551 0.01435 -0.04360 0.02796 0.00000 + 27 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000 + 28 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 + 30 6D-1 -0.00092 0.00287 -0.00675 0.00169 0.00000 + 31 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00365 + 33 3 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000 + 34 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000 + 35 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 37 4PY 0.01101 -0.03031 0.08783 -0.02840 0.00000 + 38 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750 + 40 5PY 0.00551 -0.01435 0.04360 -0.02796 0.00000 + 41 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000 + 42 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 + 44 6D-1 0.00092 -0.00287 0.00675 -0.00169 0.00000 + 45 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00365 + 6 7 8 9 10 + 6 5PY 1.03398 + 7 5PZ 0.00000 1.04563 + 8 6PX 0.00000 0.00000 0.16057 + 9 6PY -0.08115 0.00000 0.00000 0.20575 + 10 6PZ 0.00000 -0.11204 0.00000 0.00000 0.28377 + 11 7PX 0.00000 0.00000 0.09572 0.00000 0.00000 + 12 7PY -0.01302 0.00000 0.00000 0.02784 0.00000 + 13 7PZ 0.00000 -0.05121 0.00000 0.00000 0.12113 + 14 8D 0 0.00000 -0.00272 0.00000 0.00000 0.00671 + 15 8D+1 0.00000 0.00000 -0.02603 0.00000 0.00000 + 16 8D-1 0.02104 0.00000 0.00000 -0.05006 0.00000 + 17 8D+2 0.00000 -0.01717 0.00000 0.00000 0.04070 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00809 -0.00724 0.00000 -0.01257 0.01345 + 20 2S -0.01718 0.01482 0.00000 0.02602 -0.02687 + 21 3S 0.00083 0.01689 0.00000 -0.01873 -0.03214 + 22 4PX 0.00000 0.00000 0.12570 0.00000 0.00000 + 23 4PY 0.05152 -0.05455 0.00000 -0.12629 0.12829 + 24 4PZ -0.04565 0.01669 0.00000 0.10319 -0.04604 + 25 5PX 0.00000 0.00000 0.08606 0.00000 0.00000 + 26 5PY 0.02784 -0.03670 0.00000 -0.06853 0.08599 + 27 5PZ -0.02704 0.01828 0.00000 0.05995 -0.04888 + 28 6D 0 -0.00056 -0.00206 0.00000 0.00111 0.00496 + 29 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000 + 30 6D-1 0.00319 -0.00135 0.00000 -0.00838 0.00379 + 31 6D+2 0.00163 -0.00316 0.00000 -0.00461 0.00794 + 32 6D-2 0.00000 0.00000 -0.00865 0.00000 0.00000 + 33 3 O 1S -0.00809 -0.00724 0.00000 0.01257 0.01345 + 34 2S 0.01718 0.01482 0.00000 -0.02602 -0.02687 + 35 3S -0.00083 0.01689 0.00000 0.01873 -0.03214 + 36 4PX 0.00000 0.00000 0.12570 0.00000 0.00000 + 37 4PY 0.05152 0.05455 0.00000 -0.12629 -0.12829 + 38 4PZ 0.04565 0.01669 0.00000 -0.10319 -0.04604 + 39 5PX 0.00000 0.00000 0.08606 0.00000 0.00000 + 40 5PY 0.02784 0.03670 0.00000 -0.06853 -0.08599 + 41 5PZ 0.02704 0.01828 0.00000 -0.05995 -0.04888 + 42 6D 0 0.00056 -0.00206 0.00000 -0.00111 0.00496 + 43 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000 + 44 6D-1 0.00319 0.00135 0.00000 -0.00838 -0.00379 + 45 6D+2 -0.00163 -0.00316 0.00000 0.00461 0.00794 + 46 6D-2 0.00000 0.00000 0.00865 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.05711 + 12 7PY 0.00000 0.00970 + 13 7PZ 0.00000 0.00000 0.05697 + 14 8D 0 0.00000 0.00000 0.00208 0.01419 + 15 8D+1 -0.01553 0.00000 0.00000 0.00000 0.00422 + 16 8D-1 0.00000 0.00189 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01530 0.01426 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00118 0.00272 0.00309 0.00000 + 20 2S 0.00000 0.00495 -0.00746 -0.00585 0.00000 + 21 3S 0.00000 -0.00180 -0.01442 -0.01111 0.00000 + 22 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039 + 23 4PY 0.00000 0.00639 0.04308 -0.01155 0.00000 + 24 4PZ 0.00000 0.03945 -0.01024 -0.04962 0.00000 + 25 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396 + 26 5PY 0.00000 0.00801 0.03095 -0.00778 0.00000 + 27 5PZ 0.00000 0.02766 -0.01675 -0.03742 0.00000 + 28 6D 0 0.00000 0.00153 0.00192 -0.00142 0.00000 + 29 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081 + 30 6D-1 0.00000 -0.00180 0.00053 0.00144 0.00000 + 31 6D+2 0.00000 0.00022 0.00255 -0.00049 0.00000 + 32 6D-2 -0.00516 0.00000 0.00000 0.00000 0.00140 + 33 3 O 1S 0.00000 0.00118 0.00272 0.00309 0.00000 + 34 2S 0.00000 -0.00495 -0.00746 -0.00585 0.00000 + 35 3S 0.00000 0.00180 -0.01442 -0.01111 0.00000 + 36 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039 + 37 4PY 0.00000 0.00639 -0.04308 0.01155 0.00000 + 38 4PZ 0.00000 -0.03945 -0.01024 -0.04962 0.00000 + 39 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396 + 40 5PY 0.00000 0.00801 -0.03095 0.00778 0.00000 + 41 5PZ 0.00000 -0.02766 -0.01675 -0.03742 0.00000 + 42 6D 0 0.00000 -0.00153 0.00192 -0.00142 0.00000 + 43 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081 + 44 6D-1 0.00000 -0.00180 -0.00053 -0.00144 0.00000 + 45 6D+2 0.00000 -0.00022 0.00255 -0.00049 0.00000 + 46 6D-2 0.00516 0.00000 0.00000 0.00000 -0.00140 + 16 17 18 19 20 + 16 8D-1 0.02637 + 17 8D+2 0.00000 0.01902 + 18 8D-2 0.00000 0.00000 0.02526 + 19 2 O 1S 0.00859 0.00728 0.00000 1.04548 + 20 2S -0.01731 -0.01482 0.00000 -0.09317 0.23088 + 21 3S -0.00976 -0.02033 0.00000 -0.13130 0.26873 + 22 4PX 0.00000 0.00000 0.06685 0.00000 0.00000 + 23 4PY 0.06208 0.00595 0.00000 -0.01768 0.03870 + 24 4PZ 0.01616 -0.05288 0.00000 0.00861 -0.01865 + 25 5PX 0.00000 0.00000 0.05494 0.00000 0.00000 + 26 5PY 0.03970 0.00341 0.00000 -0.01245 0.03229 + 27 5PZ 0.01695 -0.04091 0.00000 0.00566 -0.01479 + 28 6D 0 0.00180 -0.00068 0.00000 0.00017 -0.00001 + 29 6D+1 0.00000 0.00000 0.00190 0.00000 0.00000 + 30 6D-1 0.00099 0.00205 0.00000 0.00076 -0.00137 + 31 6D+2 0.00238 0.00071 0.00000 0.00066 -0.00130 + 32 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 33 3 O 1S -0.00859 0.00728 0.00000 0.00042 -0.00051 + 34 2S 0.01731 -0.01482 0.00000 -0.00051 0.00105 + 35 3S 0.00976 -0.02033 0.00000 -0.00565 0.01057 + 36 4PX 0.00000 0.00000 -0.06685 0.00000 0.00000 + 37 4PY 0.06208 -0.00595 0.00000 0.00420 -0.00851 + 38 4PZ -0.01616 -0.05288 0.00000 -0.00747 0.01177 + 39 5PX 0.00000 0.00000 -0.05494 0.00000 0.00000 + 40 5PY 0.03970 -0.00341 0.00000 0.00119 -0.00296 + 41 5PZ -0.01695 -0.04091 0.00000 -0.00659 0.01139 + 42 6D 0 -0.00180 -0.00068 0.00000 0.00004 -0.00003 + 43 6D+1 0.00000 0.00000 -0.00190 0.00000 0.00000 + 44 6D-1 0.00099 -0.00205 0.00000 -0.00019 0.00020 + 45 6D+2 -0.00238 0.00071 0.00000 0.00015 -0.00015 + 46 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.33303 + 22 4PX 0.00000 0.27538 + 23 4PY 0.09224 0.00000 0.29396 + 24 4PZ -0.04509 0.00000 0.03218 0.36447 + 25 5PX 0.00000 0.21282 0.00000 0.00000 0.16566 + 26 5PY 0.06290 0.00000 0.18891 0.03837 0.00000 + 27 5PZ -0.02733 0.00000 0.03770 0.26395 0.00000 + 28 6D 0 0.00026 0.00000 0.00924 0.01078 0.00000 + 29 6D+1 0.00000 0.00895 0.00000 0.00000 0.00682 + 30 6D-1 0.00124 0.00000 0.00569 -0.01410 0.00000 + 31 6D+2 0.00061 0.00000 0.01267 0.00117 0.00000 + 32 6D-2 0.00000 -0.01499 0.00000 0.00000 -0.01139 + 33 3 O 1S -0.00565 0.00000 -0.00420 -0.00747 0.00000 + 34 2S 0.01057 0.00000 0.00851 0.01177 0.00000 + 35 3S 0.01925 0.00000 0.00315 0.04841 0.00000 + 36 4PX 0.00000 -0.07844 0.00000 0.00000 -0.07798 + 37 4PY -0.00315 0.00000 0.05903 0.02735 0.00000 + 38 4PZ 0.04841 0.00000 -0.02735 0.02064 0.00000 + 39 5PX 0.00000 -0.07798 0.00000 0.00000 -0.07333 + 40 5PY -0.00073 0.00000 0.04113 0.02968 0.00000 + 41 5PZ 0.03849 0.00000 -0.03202 0.02007 0.00000 + 42 6D 0 0.00121 0.00000 -0.00014 -0.00251 0.00000 + 43 6D+1 0.00000 -0.00111 0.00000 0.00000 -0.00145 + 44 6D-1 0.00162 0.00000 -0.00039 -0.00043 0.00000 + 45 6D+2 0.00001 0.00000 0.00041 -0.00158 0.00000 + 46 6D-2 0.00000 -0.00144 0.00000 0.00000 -0.00211 + 26 27 28 29 30 + 26 5PY 0.12371 + 27 5PZ 0.03546 0.19483 + 28 6D 0 0.00652 0.00798 0.00060 + 29 6D+1 0.00000 0.00000 0.00000 0.00030 + 30 6D-1 0.00259 -0.00951 -0.00023 0.00000 0.00081 + 31 6D+2 0.00800 0.00142 0.00043 0.00000 0.00031 + 32 6D-2 0.00000 0.00000 0.00000 -0.00050 0.00000 + 33 3 O 1S -0.00119 -0.00659 0.00004 0.00000 0.00019 + 34 2S 0.00296 0.01139 -0.00003 0.00000 -0.00020 + 35 3S 0.00073 0.03849 0.00121 0.00000 -0.00162 + 36 4PX 0.00000 0.00000 0.00000 -0.00111 0.00000 + 37 4PY 0.04113 0.03202 0.00014 0.00000 -0.00039 + 38 4PZ -0.02968 0.02007 -0.00251 0.00000 0.00043 + 39 5PX 0.00000 0.00000 0.00000 -0.00145 0.00000 + 40 5PY 0.02949 0.02989 0.00064 0.00000 -0.00067 + 41 5PZ -0.02989 0.01939 -0.00199 0.00000 0.00006 + 42 6D 0 -0.00064 -0.00199 -0.00006 0.00000 0.00018 + 43 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 44 6D-1 -0.00067 -0.00006 -0.00018 0.00000 0.00003 + 45 6D+2 0.00007 -0.00154 0.00009 0.00000 0.00012 + 46 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000 + 31 32 33 34 35 + 31 6D+2 0.00063 + 32 6D-2 0.00000 0.00085 + 33 3 O 1S 0.00015 0.00000 1.04548 + 34 2S -0.00015 0.00000 -0.09317 0.23088 + 35 3S 0.00001 0.00000 -0.13130 0.26873 0.33303 + 36 4PX 0.00000 0.00144 0.00000 0.00000 0.00000 + 37 4PY -0.00041 0.00000 0.01768 -0.03870 -0.09224 + 38 4PZ -0.00158 0.00000 0.00861 -0.01865 -0.04509 + 39 5PX 0.00000 0.00211 0.00000 0.00000 0.00000 + 40 5PY -0.00007 0.00000 0.01245 -0.03229 -0.06290 + 41 5PZ -0.00154 0.00000 0.00566 -0.01479 -0.02733 + 42 6D 0 0.00009 0.00000 0.00017 -0.00001 0.00026 + 43 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 + 44 6D-1 -0.00012 0.00000 -0.00076 0.00137 -0.00124 + 45 6D+2 0.00018 0.00000 0.00066 -0.00130 0.00061 + 46 6D-2 0.00000 -0.00008 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.27538 + 37 4PY 0.00000 0.29396 + 38 4PZ 0.00000 -0.03218 0.36447 + 39 5PX 0.21282 0.00000 0.00000 0.16566 + 40 5PY 0.00000 0.18891 -0.03837 0.00000 0.12371 + 41 5PZ 0.00000 -0.03770 0.26395 0.00000 -0.03546 + 42 6D 0 0.00000 -0.00924 0.01078 0.00000 -0.00652 + 43 6D+1 0.00895 0.00000 0.00000 0.00682 0.00000 + 44 6D-1 0.00000 0.00569 0.01410 0.00000 0.00259 + 45 6D+2 0.00000 -0.01267 0.00117 0.00000 -0.00800 + 46 6D-2 0.01499 0.00000 0.00000 0.01139 0.00000 + 41 42 43 44 45 + 41 5PZ 0.19483 + 42 6D 0 0.00798 0.00060 + 43 6D+1 0.00000 0.00000 0.00030 + 44 6D-1 0.00951 0.00023 0.00000 0.00081 + 45 6D+2 0.00142 0.00043 0.00000 -0.00031 0.00063 + 46 6D-2 0.00000 0.00000 0.00050 0.00000 0.00000 + 46 + 46 6D-2 0.00085 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08451 + 2 2S -0.31111 1.14864 + 3 3S 0.03508 -0.11429 0.30358 + 4 4S 0.03591 -0.14058 0.21786 0.38497 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.02352 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00364 0.01839 -0.01816 -0.10331 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05946 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00959 -0.04842 0.04550 0.25413 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.04228 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00925 -0.03797 0.05770 0.12953 0.00000 + 14 8D 0 0.00115 -0.00613 0.00500 0.03464 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01096 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00108 -0.00766 0.00193 0.05809 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000 + 20 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000 + 21 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 23 4PY -0.01101 0.03031 -0.08783 0.02840 0.00000 + 24 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750 + 26 5PY -0.00551 0.01435 -0.04360 0.02796 0.00000 + 27 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000 + 28 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 + 30 6D-1 -0.00092 0.00287 -0.00675 0.00169 0.00000 + 31 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00365 + 33 3 O 1S -0.00019 0.00188 0.00367 0.01459 0.00000 + 34 2S 0.00005 -0.00308 -0.01112 -0.02483 0.00000 + 35 3S -0.00615 0.01723 -0.05810 -0.06339 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.05453 + 37 4PY 0.01101 -0.03031 0.08783 -0.02840 0.00000 + 38 4PZ 0.00346 -0.00172 0.03779 -0.10924 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.03750 + 40 5PY 0.00551 -0.01435 0.04360 -0.02796 0.00000 + 41 5PZ -0.00076 0.01052 0.00386 -0.10736 0.00000 + 42 6D 0 -0.00022 0.00067 -0.00174 0.00008 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00210 + 44 6D-1 0.00092 -0.00287 0.00675 -0.00169 0.00000 + 45 6D+2 -0.00074 0.00229 -0.00551 0.00189 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00365 + 6 7 8 9 10 + 6 5PY 1.03398 + 7 5PZ 0.00000 1.04563 + 8 6PX 0.00000 0.00000 0.16057 + 9 6PY -0.08115 0.00000 0.00000 0.20575 + 10 6PZ 0.00000 -0.11204 0.00000 0.00000 0.28377 + 11 7PX 0.00000 0.00000 0.09572 0.00000 0.00000 + 12 7PY -0.01302 0.00000 0.00000 0.02784 0.00000 + 13 7PZ 0.00000 -0.05121 0.00000 0.00000 0.12113 + 14 8D 0 0.00000 -0.00272 0.00000 0.00000 0.00671 + 15 8D+1 0.00000 0.00000 -0.02603 0.00000 0.00000 + 16 8D-1 0.02104 0.00000 0.00000 -0.05006 0.00000 + 17 8D+2 0.00000 -0.01717 0.00000 0.00000 0.04070 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00809 -0.00724 0.00000 -0.01257 0.01345 + 20 2S -0.01718 0.01482 0.00000 0.02602 -0.02687 + 21 3S 0.00083 0.01689 0.00000 -0.01873 -0.03214 + 22 4PX 0.00000 0.00000 0.12570 0.00000 0.00000 + 23 4PY 0.05152 -0.05455 0.00000 -0.12629 0.12829 + 24 4PZ -0.04565 0.01669 0.00000 0.10319 -0.04604 + 25 5PX 0.00000 0.00000 0.08606 0.00000 0.00000 + 26 5PY 0.02784 -0.03670 0.00000 -0.06853 0.08599 + 27 5PZ -0.02704 0.01828 0.00000 0.05995 -0.04888 + 28 6D 0 -0.00056 -0.00206 0.00000 0.00111 0.00496 + 29 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000 + 30 6D-1 0.00319 -0.00135 0.00000 -0.00838 0.00379 + 31 6D+2 0.00163 -0.00316 0.00000 -0.00461 0.00794 + 32 6D-2 0.00000 0.00000 -0.00865 0.00000 0.00000 + 33 3 O 1S -0.00809 -0.00724 0.00000 0.01257 0.01345 + 34 2S 0.01718 0.01482 0.00000 -0.02602 -0.02687 + 35 3S -0.00083 0.01689 0.00000 0.01873 -0.03214 + 36 4PX 0.00000 0.00000 0.12570 0.00000 0.00000 + 37 4PY 0.05152 0.05455 0.00000 -0.12629 -0.12829 + 38 4PZ 0.04565 0.01669 0.00000 -0.10319 -0.04604 + 39 5PX 0.00000 0.00000 0.08606 0.00000 0.00000 + 40 5PY 0.02784 0.03670 0.00000 -0.06853 -0.08599 + 41 5PZ 0.02704 0.01828 0.00000 -0.05995 -0.04888 + 42 6D 0 0.00056 -0.00206 0.00000 -0.00111 0.00496 + 43 6D+1 0.00000 0.00000 0.00500 0.00000 0.00000 + 44 6D-1 0.00319 0.00135 0.00000 -0.00838 -0.00379 + 45 6D+2 -0.00163 -0.00316 0.00000 0.00461 0.00794 + 46 6D-2 0.00000 0.00000 0.00865 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.05711 + 12 7PY 0.00000 0.00970 + 13 7PZ 0.00000 0.00000 0.05697 + 14 8D 0 0.00000 0.00000 0.00208 0.01419 + 15 8D+1 -0.01553 0.00000 0.00000 0.00000 0.00422 + 16 8D-1 0.00000 0.00189 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01530 0.01426 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00118 0.00272 0.00309 0.00000 + 20 2S 0.00000 0.00495 -0.00746 -0.00585 0.00000 + 21 3S 0.00000 -0.00180 -0.01442 -0.01111 0.00000 + 22 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039 + 23 4PY 0.00000 0.00639 0.04308 -0.01155 0.00000 + 24 4PZ 0.00000 0.03945 -0.01024 -0.04962 0.00000 + 25 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396 + 26 5PY 0.00000 0.00801 0.03095 -0.00778 0.00000 + 27 5PZ 0.00000 0.02766 -0.01675 -0.03742 0.00000 + 28 6D 0 0.00000 0.00153 0.00192 -0.00142 0.00000 + 29 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081 + 30 6D-1 0.00000 -0.00180 0.00053 0.00144 0.00000 + 31 6D+2 0.00000 0.00022 0.00255 -0.00049 0.00000 + 32 6D-2 -0.00516 0.00000 0.00000 0.00000 0.00140 + 33 3 O 1S 0.00000 0.00118 0.00272 0.00309 0.00000 + 34 2S 0.00000 -0.00495 -0.00746 -0.00585 0.00000 + 35 3S 0.00000 0.00180 -0.01442 -0.01111 0.00000 + 36 4PX 0.07499 0.00000 0.00000 0.00000 -0.02039 + 37 4PY 0.00000 0.00639 -0.04308 0.01155 0.00000 + 38 4PZ 0.00000 -0.03945 -0.01024 -0.04962 0.00000 + 39 5PX 0.05134 0.00000 0.00000 0.00000 -0.01396 + 40 5PY 0.00000 0.00801 -0.03095 0.00778 0.00000 + 41 5PZ 0.00000 -0.02766 -0.01675 -0.03742 0.00000 + 42 6D 0 0.00000 -0.00153 0.00192 -0.00142 0.00000 + 43 6D+1 0.00299 0.00000 0.00000 0.00000 -0.00081 + 44 6D-1 0.00000 -0.00180 -0.00053 -0.00144 0.00000 + 45 6D+2 0.00000 -0.00022 0.00255 -0.00049 0.00000 + 46 6D-2 0.00516 0.00000 0.00000 0.00000 -0.00140 + 16 17 18 19 20 + 16 8D-1 0.02637 + 17 8D+2 0.00000 0.01902 + 18 8D-2 0.00000 0.00000 0.02526 + 19 2 O 1S 0.00859 0.00728 0.00000 1.04548 + 20 2S -0.01731 -0.01482 0.00000 -0.09317 0.23088 + 21 3S -0.00976 -0.02033 0.00000 -0.13130 0.26873 + 22 4PX 0.00000 0.00000 0.06685 0.00000 0.00000 + 23 4PY 0.06208 0.00595 0.00000 -0.01768 0.03870 + 24 4PZ 0.01616 -0.05288 0.00000 0.00861 -0.01865 + 25 5PX 0.00000 0.00000 0.05494 0.00000 0.00000 + 26 5PY 0.03970 0.00341 0.00000 -0.01245 0.03229 + 27 5PZ 0.01695 -0.04091 0.00000 0.00566 -0.01479 + 28 6D 0 0.00180 -0.00068 0.00000 0.00017 -0.00001 + 29 6D+1 0.00000 0.00000 0.00190 0.00000 0.00000 + 30 6D-1 0.00099 0.00205 0.00000 0.00076 -0.00137 + 31 6D+2 0.00238 0.00071 0.00000 0.00066 -0.00130 + 32 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 33 3 O 1S -0.00859 0.00728 0.00000 0.00042 -0.00051 + 34 2S 0.01731 -0.01482 0.00000 -0.00051 0.00105 + 35 3S 0.00976 -0.02033 0.00000 -0.00565 0.01057 + 36 4PX 0.00000 0.00000 -0.06685 0.00000 0.00000 + 37 4PY 0.06208 -0.00595 0.00000 0.00420 -0.00851 + 38 4PZ -0.01616 -0.05288 0.00000 -0.00747 0.01177 + 39 5PX 0.00000 0.00000 -0.05494 0.00000 0.00000 + 40 5PY 0.03970 -0.00341 0.00000 0.00119 -0.00296 + 41 5PZ -0.01695 -0.04091 0.00000 -0.00659 0.01139 + 42 6D 0 -0.00180 -0.00068 0.00000 0.00004 -0.00003 + 43 6D+1 0.00000 0.00000 -0.00190 0.00000 0.00000 + 44 6D-1 0.00099 -0.00205 0.00000 -0.00019 0.00020 + 45 6D+2 -0.00238 0.00071 0.00000 0.00015 -0.00015 + 46 6D-2 0.00000 0.00000 -0.00310 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.33303 + 22 4PX 0.00000 0.27538 + 23 4PY 0.09224 0.00000 0.29396 + 24 4PZ -0.04509 0.00000 0.03218 0.36447 + 25 5PX 0.00000 0.21282 0.00000 0.00000 0.16566 + 26 5PY 0.06290 0.00000 0.18891 0.03837 0.00000 + 27 5PZ -0.02733 0.00000 0.03770 0.26395 0.00000 + 28 6D 0 0.00026 0.00000 0.00924 0.01078 0.00000 + 29 6D+1 0.00000 0.00895 0.00000 0.00000 0.00682 + 30 6D-1 0.00124 0.00000 0.00569 -0.01410 0.00000 + 31 6D+2 0.00061 0.00000 0.01267 0.00117 0.00000 + 32 6D-2 0.00000 -0.01499 0.00000 0.00000 -0.01139 + 33 3 O 1S -0.00565 0.00000 -0.00420 -0.00747 0.00000 + 34 2S 0.01057 0.00000 0.00851 0.01177 0.00000 + 35 3S 0.01925 0.00000 0.00315 0.04841 0.00000 + 36 4PX 0.00000 -0.07844 0.00000 0.00000 -0.07798 + 37 4PY -0.00315 0.00000 0.05903 0.02735 0.00000 + 38 4PZ 0.04841 0.00000 -0.02735 0.02064 0.00000 + 39 5PX 0.00000 -0.07798 0.00000 0.00000 -0.07333 + 40 5PY -0.00073 0.00000 0.04113 0.02968 0.00000 + 41 5PZ 0.03849 0.00000 -0.03202 0.02007 0.00000 + 42 6D 0 0.00121 0.00000 -0.00014 -0.00251 0.00000 + 43 6D+1 0.00000 -0.00111 0.00000 0.00000 -0.00145 + 44 6D-1 0.00162 0.00000 -0.00039 -0.00043 0.00000 + 45 6D+2 0.00001 0.00000 0.00041 -0.00158 0.00000 + 46 6D-2 0.00000 -0.00144 0.00000 0.00000 -0.00211 + 26 27 28 29 30 + 26 5PY 0.12371 + 27 5PZ 0.03546 0.19483 + 28 6D 0 0.00652 0.00798 0.00060 + 29 6D+1 0.00000 0.00000 0.00000 0.00030 + 30 6D-1 0.00259 -0.00951 -0.00023 0.00000 0.00081 + 31 6D+2 0.00800 0.00142 0.00043 0.00000 0.00031 + 32 6D-2 0.00000 0.00000 0.00000 -0.00050 0.00000 + 33 3 O 1S -0.00119 -0.00659 0.00004 0.00000 0.00019 + 34 2S 0.00296 0.01139 -0.00003 0.00000 -0.00020 + 35 3S 0.00073 0.03849 0.00121 0.00000 -0.00162 + 36 4PX 0.00000 0.00000 0.00000 -0.00111 0.00000 + 37 4PY 0.04113 0.03202 0.00014 0.00000 -0.00039 + 38 4PZ -0.02968 0.02007 -0.00251 0.00000 0.00043 + 39 5PX 0.00000 0.00000 0.00000 -0.00145 0.00000 + 40 5PY 0.02949 0.02989 0.00064 0.00000 -0.00067 + 41 5PZ -0.02989 0.01939 -0.00199 0.00000 0.00006 + 42 6D 0 -0.00064 -0.00199 -0.00006 0.00000 0.00018 + 43 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 + 44 6D-1 -0.00067 -0.00006 -0.00018 0.00000 0.00003 + 45 6D+2 0.00007 -0.00154 0.00009 0.00000 0.00012 + 46 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000 + 31 32 33 34 35 + 31 6D+2 0.00063 + 32 6D-2 0.00000 0.00085 + 33 3 O 1S 0.00015 0.00000 1.04548 + 34 2S -0.00015 0.00000 -0.09317 0.23088 + 35 3S 0.00001 0.00000 -0.13130 0.26873 0.33303 + 36 4PX 0.00000 0.00144 0.00000 0.00000 0.00000 + 37 4PY -0.00041 0.00000 0.01768 -0.03870 -0.09224 + 38 4PZ -0.00158 0.00000 0.00861 -0.01865 -0.04509 + 39 5PX 0.00000 0.00211 0.00000 0.00000 0.00000 + 40 5PY -0.00007 0.00000 0.01245 -0.03229 -0.06290 + 41 5PZ -0.00154 0.00000 0.00566 -0.01479 -0.02733 + 42 6D 0 0.00009 0.00000 0.00017 -0.00001 0.00026 + 43 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 + 44 6D-1 -0.00012 0.00000 -0.00076 0.00137 -0.00124 + 45 6D+2 0.00018 0.00000 0.00066 -0.00130 0.00061 + 46 6D-2 0.00000 -0.00008 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.27538 + 37 4PY 0.00000 0.29396 + 38 4PZ 0.00000 -0.03218 0.36447 + 39 5PX 0.21282 0.00000 0.00000 0.16566 + 40 5PY 0.00000 0.18891 -0.03837 0.00000 0.12371 + 41 5PZ 0.00000 -0.03770 0.26395 0.00000 -0.03546 + 42 6D 0 0.00000 -0.00924 0.01078 0.00000 -0.00652 + 43 6D+1 0.00895 0.00000 0.00000 0.00682 0.00000 + 44 6D-1 0.00000 0.00569 0.01410 0.00000 0.00259 + 45 6D+2 0.00000 -0.01267 0.00117 0.00000 -0.00800 + 46 6D-2 0.01499 0.00000 0.00000 0.01139 0.00000 + 41 42 43 44 45 + 41 5PZ 0.19483 + 42 6D 0 0.00798 0.00060 + 43 6D+1 0.00000 0.00000 0.00030 + 44 6D-1 0.00951 0.00023 0.00000 0.00081 + 45 6D+2 0.00142 0.00043 0.00000 -0.00031 0.00063 + 46 6D-2 0.00000 0.00000 0.00050 0.00000 0.00000 + 46 + 46 6D-2 0.00085 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16901 + 2 2S -0.16909 2.29728 + 3 3S -0.00322 -0.03919 0.60717 + 4 4S 0.00312 -0.08350 0.36905 0.76994 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.04704 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03942 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00755 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00010 0.00107 0.00000 + 20 2S 0.00000 -0.00002 -0.00259 -0.01062 0.00000 + 21 3S -0.00009 0.00207 -0.03289 -0.05435 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019 + 23 4PY 0.00001 -0.00049 0.02084 -0.00585 0.00000 + 24 4PZ 0.00000 -0.00002 0.00526 -0.01321 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00217 + 26 5PY 0.00023 -0.00427 0.03691 -0.02248 0.00000 + 27 5PZ -0.00002 0.00184 0.00192 -0.05063 0.00000 + 28 6D 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 30 6D-1 0.00000 -0.00008 0.00131 -0.00013 0.00000 + 31 6D+2 0.00000 -0.00006 0.00091 -0.00012 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004 + 33 3 O 1S 0.00000 0.00000 0.00010 0.00107 0.00000 + 34 2S 0.00000 -0.00002 -0.00259 -0.01062 0.00000 + 35 3S -0.00009 0.00207 -0.03289 -0.05435 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019 + 37 4PY 0.00001 -0.00049 0.02084 -0.00585 0.00000 + 38 4PZ 0.00000 -0.00002 0.00526 -0.01321 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00217 + 40 5PY 0.00023 -0.00427 0.03691 -0.02248 0.00000 + 41 5PZ -0.00002 0.00184 0.00192 -0.05063 0.00000 + 42 6D 0 0.00000 0.00000 0.00005 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 + 44 6D-1 0.00000 -0.00008 0.00131 -0.00013 0.00000 + 45 6D+2 0.00000 -0.00006 0.00091 -0.00012 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004 + 6 7 8 9 10 + 6 5PY 2.06795 + 7 5PZ 0.00000 2.09126 + 8 6PX 0.00000 0.00000 0.32113 + 9 6PY -0.05381 0.00000 0.00000 0.41151 + 10 6PZ 0.00000 -0.07429 0.00000 0.00000 0.56755 + 11 7PX 0.00000 0.00000 0.11962 0.00000 0.00000 + 12 7PY -0.00233 0.00000 0.00000 0.03479 0.00000 + 13 7PZ 0.00000 -0.00914 0.00000 0.00000 0.15136 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 -0.00064 -0.00040 + 20 2S -0.00023 -0.00012 0.00000 0.00928 0.00562 + 21 3S 0.00006 -0.00069 0.00000 -0.01108 0.01115 + 22 4PX 0.00000 0.00000 0.01391 0.00000 0.00000 + 23 4PY -0.00120 -0.00086 0.00000 0.03818 0.03107 + 24 4PZ -0.00072 -0.00010 0.00000 0.02499 0.00144 + 25 5PX 0.00000 0.00000 0.04138 0.00000 0.00000 + 26 5PY -0.00279 -0.00340 0.00000 0.03122 0.04722 + 27 5PZ -0.00251 0.00006 0.00000 0.03292 -0.00776 + 28 6D 0 0.00000 -0.00002 0.00000 0.00005 0.00076 + 29 6D+1 0.00000 0.00000 0.00051 0.00000 0.00000 + 30 6D-1 -0.00014 -0.00003 0.00000 0.00243 0.00021 + 31 6D+2 -0.00005 -0.00008 0.00000 0.00074 0.00155 + 32 6D-2 0.00000 0.00000 0.00151 0.00000 0.00000 + 33 3 O 1S 0.00000 0.00000 0.00000 -0.00064 -0.00040 + 34 2S -0.00023 -0.00012 0.00000 0.00928 0.00562 + 35 3S 0.00006 -0.00069 0.00000 -0.01108 0.01115 + 36 4PX 0.00000 0.00000 0.01391 0.00000 0.00000 + 37 4PY -0.00120 -0.00086 0.00000 0.03818 0.03107 + 38 4PZ -0.00072 -0.00010 0.00000 0.02499 0.00144 + 39 5PX 0.00000 0.00000 0.04138 0.00000 0.00000 + 40 5PY -0.00279 -0.00340 0.00000 0.03122 0.04722 + 41 5PZ -0.00251 0.00006 0.00000 0.03292 -0.00776 + 42 6D 0 0.00000 -0.00002 0.00000 0.00005 0.00076 + 43 6D+1 0.00000 0.00000 0.00051 0.00000 0.00000 + 44 6D-1 -0.00014 -0.00003 0.00000 0.00243 0.00021 + 45 6D+2 -0.00005 -0.00008 0.00000 0.00074 0.00155 + 46 6D-2 0.00000 0.00000 0.00151 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.11422 + 12 7PY 0.00000 0.01939 + 13 7PZ 0.00000 0.00000 0.11394 + 14 8D 0 0.00000 0.00000 0.00000 0.02839 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00845 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.00016 -0.00021 -0.00005 0.00000 + 20 2S 0.00000 0.00336 0.00297 0.00043 0.00000 + 21 3S 0.00000 -0.00191 0.00896 0.00077 0.00000 + 22 4PX 0.01642 0.00000 0.00000 0.00000 0.00317 + 23 4PY 0.00000 -0.00054 0.00765 0.00074 0.00000 + 24 4PZ 0.00000 0.00701 -0.00117 0.01151 0.00000 + 25 5PX 0.04477 0.00000 0.00000 0.00000 0.00483 + 26 5PY 0.00000 -0.00021 0.01630 0.00185 0.00000 + 27 5PZ 0.00000 0.01457 -0.00943 0.01719 0.00000 + 28 6D 0 0.00000 0.00009 0.00018 0.00030 0.00000 + 29 6D+1 0.00022 0.00000 0.00000 0.00000 0.00003 + 30 6D-1 0.00000 0.00005 -0.00003 0.00033 0.00000 + 31 6D+2 0.00000 0.00001 0.00013 0.00008 0.00000 + 32 6D-2 0.00066 0.00000 0.00000 0.00000 0.00035 + 33 3 O 1S 0.00000 -0.00016 -0.00021 -0.00005 0.00000 + 34 2S 0.00000 0.00336 0.00297 0.00043 0.00000 + 35 3S 0.00000 -0.00191 0.00896 0.00077 0.00000 + 36 4PX 0.01642 0.00000 0.00000 0.00000 0.00317 + 37 4PY 0.00000 -0.00054 0.00765 0.00074 0.00000 + 38 4PZ 0.00000 0.00701 -0.00117 0.01151 0.00000 + 39 5PX 0.04477 0.00000 0.00000 0.00000 0.00483 + 40 5PY 0.00000 -0.00021 0.01630 0.00185 0.00000 + 41 5PZ 0.00000 0.01457 -0.00943 0.01719 0.00000 + 42 6D 0 0.00000 0.00009 0.00018 0.00030 0.00000 + 43 6D+1 0.00022 0.00000 0.00000 0.00000 0.00003 + 44 6D-1 0.00000 0.00005 -0.00003 0.00033 0.00000 + 45 6D+2 0.00000 0.00001 0.00013 0.00008 0.00000 + 46 6D-2 0.00066 0.00000 0.00000 0.00000 0.00035 + 16 17 18 19 20 + 16 8D-1 0.05275 + 17 8D+2 0.00000 0.03804 + 18 8D-2 0.00000 0.00000 0.05051 + 19 2 O 1S -0.00083 -0.00060 0.00000 2.09097 + 20 2S 0.00825 0.00603 0.00000 -0.04196 0.46176 + 21 3S 0.00441 0.00782 0.00000 -0.04827 0.42578 + 22 4PX 0.00000 0.00000 0.01773 0.00000 0.00000 + 23 4PY 0.02647 0.00137 0.00000 0.00000 0.00000 + 24 4PZ -0.00123 0.01538 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.03239 0.00000 0.00000 + 26 5PY 0.01281 -0.00007 0.00000 0.00000 0.00000 + 27 5PZ 0.00335 0.01367 0.00000 0.00000 0.00000 + 28 6D 0 0.00041 0.00012 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 30 6D-1 0.00009 0.00045 0.00000 0.00000 0.00000 + 31 6D+2 0.00052 0.00006 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00096 0.00000 0.00000 + 33 3 O 1S -0.00083 -0.00060 0.00000 0.00000 0.00000 + 34 2S 0.00825 0.00603 0.00000 0.00000 0.00000 + 35 3S 0.00441 0.00782 0.00000 0.00000 0.00010 + 36 4PX 0.00000 0.00000 0.01773 0.00000 0.00000 + 37 4PY 0.02647 0.00137 0.00000 0.00000 0.00000 + 38 4PZ -0.00123 0.01538 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.03239 0.00000 0.00000 + 40 5PY 0.01281 -0.00007 0.00000 0.00001 -0.00015 + 41 5PZ 0.00335 0.01367 0.00000 0.00000 0.00000 + 42 6D 0 0.00041 0.00012 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00047 0.00000 0.00000 + 44 6D-1 0.00009 0.00045 0.00000 0.00000 0.00000 + 45 6D+2 0.00052 0.00006 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00096 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.66607 + 22 4PX 0.00000 0.55077 + 23 4PY 0.00000 0.00000 0.58792 + 24 4PZ 0.00000 0.00000 0.00000 0.72895 + 25 5PX 0.00000 0.21336 0.00000 0.00000 0.33132 + 26 5PY 0.00000 0.00000 0.18939 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.26462 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 2S 0.00010 0.00000 0.00000 0.00000 0.00000 + 35 3S 0.00136 0.00000 -0.00005 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00059 + 37 4PY -0.00005 0.00000 -0.00001 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 -0.00059 0.00000 0.00000 -0.00698 + 40 5PY -0.00016 0.00000 -0.00270 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00015 0.00000 + 42 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00003 + 26 27 28 29 30 + 26 5PY 0.24742 + 27 5PZ 0.00000 0.38967 + 28 6D 0 0.00000 0.00000 0.00120 + 29 6D+1 0.00000 0.00000 0.00000 0.00060 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00161 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 + 34 2S -0.00015 0.00000 0.00000 0.00000 0.00000 + 35 3S -0.00016 0.00000 -0.00001 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00270 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 0.00015 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.01429 0.00000 -0.00002 0.00000 0.00000 + 41 5PZ 0.00000 0.00185 0.00000 0.00000 0.00000 + 42 6D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6D+2 0.00126 + 32 6D-2 0.00000 0.00170 + 33 3 O 1S 0.00000 0.00000 2.09097 + 34 2S 0.00000 0.00000 -0.04196 0.46176 + 35 3S 0.00000 0.00000 -0.04827 0.42578 0.66607 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.55077 + 37 4PY 0.00000 0.58792 + 38 4PZ 0.00000 0.00000 0.72895 + 39 5PX 0.21336 0.00000 0.00000 0.33132 + 40 5PY 0.00000 0.18939 0.00000 0.00000 0.24742 + 41 5PZ 0.00000 0.00000 0.26462 0.00000 0.00000 + 42 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 5PZ 0.38967 + 42 6D 0 0.00000 0.00120 + 43 6D+1 0.00000 0.00000 0.00060 + 44 6D-1 0.00000 0.00000 0.00000 0.00161 + 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00126 + 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 6D-2 0.00170 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00009 1.00004 1.00004 0.00000 + 2 2S 2.00341 1.00170 1.00170 0.00000 + 3 3S 0.99745 0.49872 0.49872 0.00000 + 4 4S 0.74595 0.37297 0.37297 0.00000 + 5 5PX 1.99526 0.99763 0.99763 0.00000 + 6 5PY 1.99665 0.99833 0.99833 0.00000 + 7 5PZ 1.99737 0.99868 0.99868 0.00000 + 8 6PX 0.51595 0.25798 0.25798 0.00000 + 9 6PY 0.64867 0.32433 0.32433 0.00000 + 10 6PZ 0.82636 0.41318 0.41318 0.00000 + 11 7PX 0.35042 0.17521 0.17521 0.00000 + 12 7PY 0.09641 0.04820 0.04820 0.00000 + 13 7PZ 0.30685 0.15342 0.15342 0.00000 + 14 8D 0 0.09469 0.04735 0.04735 0.00000 + 15 8D+1 0.02519 0.01260 0.01260 0.00000 + 16 8D-1 0.16124 0.08062 0.08062 0.00000 + 17 8D+2 0.12651 0.06326 0.06326 0.00000 + 18 8D-2 0.15362 0.07681 0.07681 0.00000 + 19 2 O 1S 1.99902 0.99951 0.99951 0.00000 + 20 2S 0.86790 0.43395 0.43395 0.00000 + 21 3S 0.97904 0.48952 0.48952 0.00000 + 22 4PX 0.81458 0.40729 0.40729 0.00000 + 23 4PY 0.89194 0.44597 0.44597 0.00000 + 24 4PZ 1.04289 0.52144 0.52144 0.00000 + 25 5PX 0.65828 0.32914 0.32914 0.00000 + 26 5PY 0.53281 0.26641 0.26641 0.00000 + 27 5PZ 0.67145 0.33573 0.33573 0.00000 + 28 6D 0 0.00310 0.00155 0.00155 0.00000 + 29 6D+1 0.00182 0.00091 0.00091 0.00000 + 30 6D-1 0.00607 0.00304 0.00304 0.00000 + 31 6D+2 0.00496 0.00248 0.00248 0.00000 + 32 6D-2 0.00510 0.00255 0.00255 0.00000 + 33 3 O 1S 1.99902 0.99951 0.99951 0.00000 + 34 2S 0.86790 0.43395 0.43395 0.00000 + 35 3S 0.97904 0.48952 0.48952 0.00000 + 36 4PX 0.81458 0.40729 0.40729 0.00000 + 37 4PY 0.89194 0.44597 0.44597 0.00000 + 38 4PZ 1.04289 0.52144 0.52144 0.00000 + 39 5PX 0.65828 0.32914 0.32914 0.00000 + 40 5PY 0.53281 0.26641 0.26641 0.00000 + 41 5PZ 0.67145 0.33573 0.33573 0.00000 + 42 6D 0 0.00310 0.00155 0.00155 0.00000 + 43 6D+1 0.00182 0.00091 0.00091 0.00000 + 44 6D-1 0.00607 0.00304 0.00304 0.00000 + 45 6D+2 0.00496 0.00248 0.00248 0.00000 + 46 6D-2 0.00510 0.00255 0.00255 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 14.168333 0.436877 0.436877 + 2 O 0.436877 8.067049 -0.024970 + 3 O 0.436877 -0.024970 8.067049 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.957912 0.000000 + 2 O -0.478956 0.000000 + 3 O -0.478956 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.957912 0.000000 + 2 O -0.478956 0.000000 + 3 O -0.478956 0.000000 + Electronic spatial extent (au): = 156.3483 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2533 Tot= 2.2533 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.2958 YY= -28.0400 ZZ= -22.4948 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.3144 YY= -4.4298 ZZ= 1.1154 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3648 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.1822 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.5700 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.9870 YYYY= -130.6671 ZZZZ= -38.6856 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -22.8051 XXZZ= -8.9760 YYZZ= -26.8026 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.075175357906D+02 E-N=-1.515485011363D+03 KE= 5.470255888892D+02 + Symmetry A1 KE= 3.940490209354D+02 + Symmetry A2 KE= 4.295127533814D+00 + Symmetry B1 KE= 3.903761147666D+01 + Symmetry B2 KE= 1.096438289433D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -92.188557 121.180772 + 2 (B2)--O -20.619213 29.204192 + 3 (A1)--O -20.619184 29.204586 + 4 (A1)--O -9.171809 18.715902 + 5 (B2)--O -6.854036 17.587086 + 6 (B1)--O -6.851660 17.592521 + 7 (A1)--O -6.849887 17.605988 + 8 (A1)--O -1.499788 2.790710 + 9 (B2)--O -1.394833 2.974665 + 10 (A1)--O -0.868837 2.993315 + 11 (B2)--O -0.689603 2.682171 + 12 (A1)--O -0.687298 2.110123 + 13 (B1)--O -0.656093 1.926285 + 14 (B2)--O -0.528845 2.373801 + 15 (A2)--O -0.504052 2.147564 + 16 (A1)--O -0.482747 2.423115 + 17 (B1)--V 0.019802 2.257800 + 18 (A1)--V 0.242652 2.086600 + 19 (B2)--V 0.249312 1.567879 + 20 (A1)--V 0.582717 2.702838 + 21 (B1)--V 0.586528 2.656694 + 22 (A1)--V 0.634166 3.154058 + 23 (B2)--V 0.683792 3.086213 + 24 (B1)--V 0.773371 2.007379 + 25 (A1)--V 0.800797 2.086214 + 26 (A2)--V 0.824897 2.154675 + 27 (A1)--V 0.987741 2.618056 + 28 (B2)--V 1.010412 2.753757 + 29 (A1)--V 1.215889 3.370467 + 30 (A2)--V 1.223322 3.592369 + 31 (B1)--V 1.302943 3.663558 + 32 (B2)--V 1.303704 3.645458 + 33 (A1)--V 1.360023 4.206032 + 34 (B2)--V 1.538440 4.748993 + 35 (B2)--V 1.915574 4.194843 + 36 (A1)--V 2.066459 4.099729 + 37 (A2)--V 2.893287 4.149932 + 38 (B2)--V 2.895725 4.164505 + 39 (B1)--V 2.902175 4.172165 + 40 (A1)--V 2.924126 4.181629 + 41 (B2)--V 2.969466 4.339516 + 42 (B1)--V 3.064293 4.452722 + 43 (A2)--V 3.145820 4.492256 + 44 (A1)--V 3.293603 4.730676 + 45 (A1)--V 3.599235 5.565268 + 46 (B2)--V 3.699020 5.753525 + Total kinetic energy from orbitals= 5.470255888892D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O2S1\LOOS\26-Mar-2019\0\ + \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1 + .44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547. + 178617\MP2=-547.6991433\MP3=-547.682076\PUHF=-547.178617\PMP2-0=-547.6 + 991433\MP4SDQ=-547.700568\CCSD=-547.6959071\CCSD(T)=-547.7167092\RMSD= + 2.958e-09\PG=C02V [C2(S1),SGV(O2)]\\@ + + + BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. + -- E.P.WHIPPLE + Job cpu time: 0 days 0 hours 0 minutes 30.3 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:07:12 2019. diff --git a/Ref/Molecules/g09/VDZ/SO2.xyz b/Ref/Molecules/g09/VDZ/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/Ref/Molecules/g09/VDZ/Si2.inp b/Ref/Molecules/g09/VDZ/Si2.inp new file mode 100644 index 0000000..90cf0e9 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Si2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/Ref/Molecules/g09/VDZ/Si2.out b/Ref/Molecules/g09/VDZ/Si2.out new file mode 100644 index 0000000..ea22908 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Si2.out @@ -0,0 +1,1624 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2.inp + Output=Si2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40024.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40025. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:07:12 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + Si 1 R + Variables: + R 2.27043 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 28 + AtmWgt= 27.9769284 27.9769284 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 14.0000000 + Leave Link 101 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.270428 + --------------------------------------------------------------------- + Stoichiometry Si2(3) + Framework group D*H[C*(Si.Si)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.135214 + 2 14 0 0.000000 0.000000 -1.135214 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069 + Leave Link 202 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 100 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 4 symmetry adapted cartesian basis functions of B2U symmetry. + There are 4 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions + 15 alpha electrons 13 beta electrons + nuclear repulsion energy 45.6824591020 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T EigKep= 1.92D-02 NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 + Leave Link 302 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -577.061999085023 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1111824. + IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 + LenX= 33465865 LenY= 33463980 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -577.736418995362 + DIIS: error= 3.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -577.736418995362 IErMin= 1 ErrMin= 3.89D-02 + ErrMax= 3.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-02 BMatP= 3.67D-02 + IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.149 Goal= None Shift= 0.000 + GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.21D-03 MaxDP=2.94D-02 OVMax= 3.38D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -577.745484837109 Delta-E= -0.009065841747 Rises=F Damp=T + DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -577.745484837109 IErMin= 2 ErrMin= 1.97D-02 + ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-03 BMatP= 3.67D-02 + IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 + Coeff-Com: -0.103D+01 0.203D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.827D+00 0.183D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=2.53D-03 MaxDP=1.71D-02 DE=-9.07D-03 OVMax= 8.38D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -577.755932174614 Delta-E= -0.010447337505 Rises=F Damp=F + DIIS: error= 3.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -577.755932174614 IErMin= 3 ErrMin= 3.34D-03 + ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 9.65D-03 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 + Coeff-Com: -0.466D+00 0.888D+00 0.578D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.450D+00 0.858D+00 0.592D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.11D-04 MaxDP=3.75D-03 DE=-1.04D-02 OVMax= 3.20D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -577.756220522417 Delta-E= -0.000288347803 Rises=F Damp=F + DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -577.756220522417 IErMin= 4 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 1.98D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.685D-03-0.198D-02-0.915D+00 0.192D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.674D-03-0.195D-02-0.901D+00 0.190D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.39D-04 MaxDP=3.74D-03 DE=-2.88D-04 OVMax= 3.63D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -577.756319009230 Delta-E= -0.000098486813 Rises=F Damp=F + DIIS: error= 7.99D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -577.756319009230 IErMin= 5 ErrMin= 7.99D-05 + ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.73D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01 + Coeff: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.78D-05 MaxDP=6.13D-04 DE=-9.85D-05 OVMax= 3.28D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -577.756319568461 Delta-E= -0.000000559231 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -577.756319568461 IErMin= 6 ErrMin= 2.25D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 1.88D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01 + Coeff: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.13D-06 MaxDP=3.92D-05 DE=-5.59D-07 OVMax= 1.36D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -577.756319583768 Delta-E= -0.000000015308 Rises=F Damp=F + DIIS: error= 4.24D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -577.756319583768 IErMin= 7 ErrMin= 4.24D-06 + ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 8.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01 + Coeff-Com: 0.101D+01 + Coeff: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01 + Coeff: 0.101D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=6.86D-06 DE=-1.53D-08 OVMax= 3.79D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -577.756319584229 Delta-E= -0.000000000461 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -577.756319584229 IErMin= 8 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 2.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01 + Coeff-Com: -0.879D-01 0.116D+01 + Coeff: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01 + Coeff: -0.879D-01 0.116D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.40D-07 MaxDP=2.75D-06 DE=-4.61D-10 OVMax= 1.82D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -577.756319584278 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 1.50D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -577.756319584278 IErMin= 9 ErrMin= 1.50D-07 + ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 2.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01 + Coeff-Com: -0.558D-02-0.261D+00 0.125D+01 + Coeff: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01 + Coeff: -0.558D-02-0.261D+00 0.125D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=5.24D-07 DE=-4.87D-11 OVMax= 5.89D-08 + + Cycle 10 Pass 1 IDiag 1: + E= -577.756319584279 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.68D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -577.756319584279 IErMin=10 ErrMin= 2.68D-08 + ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02 + Coeff-Com: 0.342D-03 0.386D-01-0.280D+00 0.124D+01 + Coeff: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02 + Coeff: 0.342D-03 0.386D-01-0.280D+00 0.124D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.24D-09 MaxDP=4.93D-08 DE=-6.82D-13 OVMax= 4.04D-09 + + SCF Done: E(ROHF) = -577.756319584 A.U. after 10 cycles + NFock= 10 Conv=0.52D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.777324586795D+02 PE=-1.470309101000D+03 EE= 2.691378636340D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.52D-04 + Largest core mixing into a valence orbital is 1.74D-04 + Largest valence mixing into a core orbital is 2.65D-04 + Largest core mixing into a valence orbital is 1.86D-04 + Range of M.O.s used for correlation: 11 36 + NBasis= 36 NAE= 15 NBE= 13 NFC= 10 NFV= 0 + NROrb= 26 NOA= 5 NOB= 3 NVA= 21 NVB= 23 + Singles contribution to E2= -0.1722185105D-02 + Leave Link 801 at Tue Mar 26 00:07:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33342613 + LASXX= 4769 LTotXX= 4769 LenRXX= 10489 + LTotAB= 5720 MaxLAS= 55510 LenRXY= 0 + NonZer= 15258 LenScr= 720896 LnRSAI= 55510 + LnScr1= 720896 LExtra= 0 Total= 1507791 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33342613 + LASXX= 3118 LTotXX= 3118 LenRXX= 5530 + LTotAB= 2412 MaxLAS= 33306 LenRXY= 0 + NonZer= 8648 LenScr= 720896 LnRSAI= 33306 + LnScr1= 720896 LExtra= 0 Total= 1480628 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2268135119D-01 E2= -0.2702091408D-01 + alpha-beta T2 = 0.6808633282D-01 E2= -0.9867720474D-01 + beta-beta T2 = 0.2808177070D-02 E2= -0.4274708498D-02 + ANorm= 0.1046690473D+01 + E2 = -0.1316950124D+00 EUMP2 = -0.57788801459670D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.57775631958D+03 E(PMP2)= -0.57788801460D+03 + Leave Link 804 at Tue Mar 26 00:07:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.32210544D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7677711D-02 conv= 1.00D-05. + RLE energy= -0.1268202670 + E3= -0.27166864D-01 EROMP3= -0.57791518146D+03 + E4(SDQ)= -0.43797317D-02 ROMP4(SDQ)= -0.57791956119D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12662966 E(Corr)= -577.88294924 + NORM(A)= 0.10428775D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.4960561D-01 conv= 1.00D-05. + RLE energy= -0.1352236425 + DE(Corr)= -0.15308121 E(CORR)= -577.90940080 Delta=-2.65D-02 + NORM(A)= 0.10490071D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.7348072D-01 conv= 1.00D-05. + RLE energy= -0.1431803526 + DE(Corr)= -0.15529551 E(CORR)= -577.91161510 Delta=-2.21D-03 + NORM(A)= 0.10560462D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.9632746D-01 conv= 1.00D-05. + RLE energy= -0.1641154152 + DE(Corr)= -0.15768280 E(CORR)= -577.91400238 Delta=-2.39D-03 + NORM(A)= 0.10784030D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0356690D-02 conv= 1.00D-05. + RLE energy= -0.1672560622 + DE(Corr)= -0.16360567 E(CORR)= -577.91992526 Delta=-5.92D-03 + NORM(A)= 0.10822957D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.7610956D-02 conv= 1.00D-05. + RLE energy= -0.1633282106 + DE(Corr)= -0.16444915 E(CORR)= -577.92076873 Delta=-8.43D-04 + NORM(A)= 0.10775777D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.3621629D-03 conv= 1.00D-05. + RLE energy= -0.1634536474 + DE(Corr)= -0.16339706 E(CORR)= -577.91971665 Delta= 1.05D-03 + NORM(A)= 0.10777667D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.9675587D-04 conv= 1.00D-05. + RLE energy= -0.1634306921 + DE(Corr)= -0.16343606 E(CORR)= -577.91975564 Delta=-3.90D-05 + NORM(A)= 0.10777396D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.1432276D-04 conv= 1.00D-05. + RLE energy= -0.1634283383 + DE(Corr)= -0.16342931 E(CORR)= -577.91974890 Delta= 6.74D-06 + NORM(A)= 0.10777362D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.5723301D-05 conv= 1.00D-05. + RLE energy= -0.1634282334 + DE(Corr)= -0.16342833 E(CORR)= -577.91974792 Delta= 9.81D-07 + NORM(A)= 0.10777358D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.4194573D-05 conv= 1.00D-05. + RLE energy= -0.1634283291 + DE(Corr)= -0.16342826 E(CORR)= -577.91974785 Delta= 6.93D-08 + NORM(A)= 0.10777360D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.1704605D-06 conv= 1.00D-05. + RLE energy= -0.1634283375 + DE(Corr)= -0.16342833 E(CORR)= -577.91974791 Delta=-6.42D-08 + NORM(A)= 0.10777360D+01 + CI/CC converged in 12 iterations to DelEn=-6.42D-08 Conv= 1.00D-07 ErrA1= 4.17D-06 Conv= 1.00D-05 + Largest amplitude= 9.62D-02 + Time for triples= 4.56 seconds. + T4(CCSD)= -0.75541735D-02 + T5(CCSD)= 0.11343635D-03 + CCSD(T)= -0.57792718865D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 8.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615 + Alpha occ. eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938 + Alpha occ. eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505 + Alpha virt. eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917 + Alpha virt. eigenvalues -- 0.38917 0.40894 0.45941 0.45941 0.46031 + Alpha virt. eigenvalues -- 0.49384 0.49384 0.49997 0.49997 0.57848 + Alpha virt. eigenvalues -- 0.57848 0.58309 0.75433 0.78174 0.78174 + Alpha virt. eigenvalues -- 1.07181 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615 + 1 1 Si 1S 0.70770 0.70771 -0.18730 -0.18725 -0.00082 + 2 2S -0.00223 -0.00223 0.73004 0.73036 0.00321 + 3 3S 0.00039 0.00045 0.02063 0.02247 -0.00081 + 4 4S -0.00019 -0.00043 -0.00659 -0.01369 -0.00011 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00003 -0.00002 -0.00259 -0.00239 0.70317 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 -0.00003 -0.00065 -0.00142 0.01258 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00001 0.00013 0.00053 0.00410 -0.00157 + 14 8D 0 -0.00003 0.00001 -0.00059 0.00033 -0.00037 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.70770 -0.70771 -0.18730 0.18725 -0.00082 + 20 2S -0.00223 0.00223 0.73004 -0.73036 0.00321 + 21 3S 0.00039 -0.00045 0.02063 -0.02247 -0.00081 + 22 4S -0.00019 0.00043 -0.00659 0.01369 -0.00011 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00003 -0.00002 0.00259 -0.00239 -0.70317 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 -0.00003 0.00065 -0.00142 -0.01258 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00001 0.00013 -0.00053 0.00410 0.00157 + 32 8D 0 -0.00003 -0.00001 -0.00059 -0.00033 -0.00037 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00072 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00282 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00076 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00075 + 5 5PX 0.00000 0.70299 0.70299 0.00000 0.00000 + 6 5PY 0.70299 0.00000 0.00000 0.70299 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70359 + 8 6PX 0.00000 0.01418 0.01438 0.00000 0.00000 + 9 6PY 0.01418 0.00000 0.00000 0.01438 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313 + 11 7PX 0.00000 -0.00202 -0.00265 0.00000 0.00000 + 12 7PY -0.00202 0.00000 0.00000 -0.00265 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00106 + 15 8D+1 0.00000 0.00001 -0.00027 0.00000 0.00000 + 16 8D-1 0.00001 0.00000 0.00000 -0.00027 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00072 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00282 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00076 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00075 + 23 5PX 0.00000 0.70299 -0.70299 0.00000 0.00000 + 24 5PY 0.70299 0.00000 0.00000 -0.70299 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70359 + 26 6PX 0.00000 0.01418 -0.01438 0.00000 0.00000 + 27 6PY 0.01418 0.00000 0.00000 -0.01438 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313 + 29 7PX 0.00000 -0.00202 0.00265 0.00000 0.00000 + 30 7PY -0.00202 0.00000 0.00000 0.00265 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00106 + 33 8D+1 0.00000 -0.00001 -0.00027 0.00000 0.00000 + 34 8D-1 -0.00001 0.00000 0.00000 -0.00027 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O + Eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505 + 1 1 Si 1S 0.04540 0.04639 0.01182 0.00000 0.00000 + 2 2S -0.18496 -0.18848 -0.05690 0.00000 0.00000 + 3 3S 0.34464 0.36913 0.08082 0.00000 0.00000 + 4 4S 0.26307 0.39318 0.27898 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.13949 + 6 5PY 0.00000 0.00000 0.00000 -0.13949 0.00000 + 7 5PZ 0.05808 -0.05246 -0.16243 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.31294 + 9 6PY 0.00000 0.00000 0.00000 0.31294 0.00000 + 10 6PZ -0.11616 0.12097 0.37773 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.36531 + 12 7PY 0.00000 0.00000 0.00000 0.36531 0.00000 + 13 7PZ -0.03833 0.09965 0.32161 0.00000 0.00000 + 14 8D 0 0.03997 -0.01820 -0.05212 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08710 + 16 8D-1 0.00000 0.00000 0.00000 -0.08710 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.04540 -0.04639 0.01182 0.00000 0.00000 + 20 2S -0.18496 0.18848 -0.05690 0.00000 0.00000 + 21 3S 0.34464 -0.36913 0.08082 0.00000 0.00000 + 22 4S 0.26307 -0.39318 0.27898 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.13949 + 24 5PY 0.00000 0.00000 0.00000 -0.13949 0.00000 + 25 5PZ -0.05808 -0.05246 0.16243 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.31294 + 27 6PY 0.00000 0.00000 0.00000 0.31294 0.00000 + 28 6PZ 0.11616 0.12097 -0.37773 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.36531 + 30 7PY 0.00000 0.00000 0.00000 0.36531 0.00000 + 31 7PZ 0.03833 0.09965 -0.32161 0.00000 0.00000 + 32 8D 0 0.03997 0.01820 -0.05212 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.08710 + 34 8D-1 0.00000 0.00000 0.00000 0.08710 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V + Eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917 + 1 1 Si 1S 0.00000 0.00000 -0.02257 0.03635 0.00000 + 2 2S 0.00000 0.00000 0.13493 0.08505 0.00000 + 3 3S 0.00000 0.00000 -0.10852 0.83184 0.00000 + 4 4S 0.00000 0.00000 -1.44370 -0.68184 0.00000 + 5 5PX 0.00000 -0.13307 0.00000 0.00000 0.10329 + 6 5PY -0.13307 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.08454 0.06111 0.00000 + 8 6PX 0.00000 0.27619 0.00000 0.00000 -0.48944 + 9 6PY 0.27619 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.15912 -0.34849 0.00000 + 11 7PX 0.00000 0.68613 0.00000 0.00000 0.52538 + 12 7PY 0.68613 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 1.51255 0.50006 0.00000 + 14 8D 0 0.00000 0.00000 0.04271 0.27558 0.00000 + 15 8D+1 0.00000 0.02783 0.00000 0.00000 0.48305 + 16 8D-1 0.02783 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.02257 0.03635 0.00000 + 20 2S 0.00000 0.00000 -0.13493 0.08505 0.00000 + 21 3S 0.00000 0.00000 0.10852 0.83184 0.00000 + 22 4S 0.00000 0.00000 1.44370 -0.68184 0.00000 + 23 5PX 0.00000 0.13307 0.00000 0.00000 0.10329 + 24 5PY 0.13307 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.08454 -0.06111 0.00000 + 26 6PX 0.00000 -0.27619 0.00000 0.00000 -0.48944 + 27 6PY -0.27619 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.15912 0.34849 0.00000 + 29 7PX 0.00000 -0.68613 0.00000 0.00000 0.52538 + 30 7PY -0.68613 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 1.51255 -0.50006 0.00000 + 32 8D 0 0.00000 0.00000 -0.04271 0.27558 0.00000 + 33 8D+1 0.00000 0.02783 0.00000 0.00000 -0.48305 + 34 8D-1 0.02783 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (PIU)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.38917 0.40894 0.45941 0.45941 0.46031 + 1 1 Si 1S 0.00000 -0.04653 0.03450 0.00000 0.00000 + 2 2S 0.00000 -0.04119 0.07093 0.00000 0.00000 + 3 3S 0.00000 -0.92573 0.77926 0.00000 0.00000 + 4 4S 0.00000 0.96115 -0.67876 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.10329 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.12453 -0.16259 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY -0.48944 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.56182 0.63456 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.52538 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.61653 -0.53079 0.00000 0.00000 + 14 8D 0 0.00000 0.08457 0.29917 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.48305 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.68055 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.68055 + 19 2 Si 1S 0.00000 -0.04653 -0.03450 0.00000 0.00000 + 20 2S 0.00000 -0.04119 -0.07093 0.00000 0.00000 + 21 3S 0.00000 -0.92573 -0.77926 0.00000 0.00000 + 22 4S 0.00000 0.96115 0.67876 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.10329 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 -0.12453 -0.16259 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.48944 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.56182 0.63456 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.52538 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 -0.61653 -0.53079 0.00000 0.00000 + 32 8D 0 0.00000 0.08457 -0.29917 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.48305 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.68055 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.68055 + 26 27 28 29 30 + (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.49384 0.49384 0.49997 0.49997 0.57848 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.06049 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.22733 + 3 3S 0.00000 0.00000 0.00000 0.00000 -1.56064 + 4 4S 0.00000 0.00000 0.00000 0.00000 3.83835 + 5 5PX -0.18271 0.00000 0.00000 0.22035 0.00000 + 6 5PY 0.00000 -0.18271 0.22035 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.13174 + 8 6PX 0.76645 0.00000 0.00000 -0.95100 0.00000 + 9 6PY 0.00000 0.76645 -0.95100 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.52654 + 11 7PX -0.46983 0.00000 0.00000 1.01833 0.00000 + 12 7PY 0.00000 -0.46983 1.01833 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.18055 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.26072 + 15 8D+1 0.38406 0.00000 0.00000 -0.00211 0.00000 + 16 8D-1 0.00000 0.38406 -0.00211 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.06049 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.22733 + 21 3S 0.00000 0.00000 0.00000 0.00000 1.56064 + 22 4S 0.00000 0.00000 0.00000 0.00000 -3.83835 + 23 5PX -0.18271 0.00000 0.00000 -0.22035 0.00000 + 24 5PY 0.00000 -0.18271 -0.22035 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.13174 + 26 6PX 0.76645 0.00000 0.00000 0.95100 0.00000 + 27 6PY 0.00000 0.76645 0.95100 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.52654 + 29 7PX -0.46983 0.00000 0.00000 -1.01833 0.00000 + 30 7PY 0.00000 -0.46983 -1.01833 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -2.18055 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.26072 + 33 8D+1 -0.38406 0.00000 0.00000 -0.00211 0.00000 + 34 8D-1 0.00000 -0.38406 -0.00211 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V + Eigenvalues -- 0.57848 0.58309 0.75433 0.78174 0.78174 + 1 1 Si 1S 0.00000 0.00000 -0.02680 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.07552 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.66168 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.34307 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.01151 + 6 5PY 0.00000 0.00000 0.00000 0.01151 0.00000 + 7 5PZ 0.00000 0.00000 -0.11176 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00691 + 9 6PY 0.00000 0.00000 0.00000 0.00691 0.00000 + 10 6PZ 0.00000 0.00000 0.67821 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39409 + 12 7PY 0.00000 0.00000 0.00000 -0.39409 0.00000 + 13 7PZ 0.00000 0.00000 -0.60987 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.64891 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.91910 + 16 8D-1 0.00000 0.00000 0.00000 0.91910 0.00000 + 17 8D+2 0.73704 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.73704 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 -0.02680 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.07552 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.66168 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.34307 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.01151 + 24 5PY 0.00000 0.00000 0.00000 -0.01151 0.00000 + 25 5PZ 0.00000 0.00000 0.11176 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00691 + 27 6PY 0.00000 0.00000 0.00000 -0.00691 0.00000 + 28 6PZ 0.00000 0.00000 -0.67821 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.39409 + 30 7PY 0.00000 0.00000 0.00000 0.39409 0.00000 + 31 7PZ 0.00000 0.00000 0.60987 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.64891 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.91910 + 34 8D-1 0.00000 0.00000 0.00000 0.91910 0.00000 + 35 8D+2 -0.73704 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 -0.73704 0.00000 0.00000 0.00000 + 36 + (SGU)--V + Eigenvalues -- 1.07181 + 1 1 Si 1S -0.00167 + 2 2S -0.22670 + 3 3S -0.47699 + 4 4S 2.80890 + 5 5PX 0.00000 + 6 5PY 0.00000 + 7 5PZ 0.16952 + 8 6PX 0.00000 + 9 6PY 0.00000 + 10 6PZ -0.80536 + 11 7PX 0.00000 + 12 7PY 0.00000 + 13 7PZ -1.50926 + 14 8D 0 1.25387 + 15 8D+1 0.00000 + 16 8D-1 0.00000 + 17 8D+2 0.00000 + 18 8D-2 0.00000 + 19 2 Si 1S 0.00167 + 20 2S 0.22670 + 21 3S 0.47699 + 22 4S -2.80890 + 23 5PX 0.00000 + 24 5PY 0.00000 + 25 5PZ 0.16952 + 26 6PX 0.00000 + 27 6PY 0.00000 + 28 6PZ -0.80536 + 29 7PX 0.00000 + 30 7PY 0.00000 + 31 7PZ -1.50926 + 32 8D 0 -1.25387 + 33 8D+1 0.00000 + 34 8D-1 0.00000 + 35 8D+2 0.00000 + 36 8D-2 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07619 + 2 2S -0.29447 1.13938 + 3 3S 0.02625 -0.10645 0.26250 + 4 4S 0.03684 -0.15345 0.25790 0.30185 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.00786 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00190 0.00899 -0.01369 -0.05122 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02357 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00515 -0.02424 0.03508 0.12240 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05424 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00592 -0.02662 0.04967 0.11876 0.00000 + 14 8D 0 0.00039 -0.00119 0.00284 -0.01118 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01197 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00006 -0.00031 -0.00022 -0.00416 0.00000 + 20 2S -0.00031 0.00146 -0.00012 0.01477 0.00000 + 21 3S -0.00022 -0.00012 -0.01103 -0.03176 0.00000 + 22 4S -0.00416 0.01477 -0.03176 -0.00770 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.01946 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00311 0.01126 -0.02622 0.00898 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.04379 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00655 -0.02336 0.05414 -0.02725 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05052 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00198 -0.00497 0.02408 -0.04051 0.00000 + 32 8D 0 0.00219 -0.00852 0.01626 0.00314 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01235 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.00786 + 7 5PZ 0.00000 1.02200 + 8 6PX 0.00000 0.00000 0.09834 + 9 6PY -0.02357 0.00000 0.00000 0.09834 + 10 6PZ 0.00000 -0.05636 0.00000 0.00000 0.17114 + 11 7PX 0.00000 0.00000 0.11425 0.00000 0.00000 + 12 7PY -0.05424 0.00000 0.00000 0.11425 0.00000 + 13 7PZ 0.00000 -0.06135 0.00000 0.00000 0.13795 + 14 8D 0 0.00000 0.01074 0.00000 0.00000 -0.02655 + 15 8D+1 0.00000 0.00000 -0.02726 0.00000 0.00000 + 16 8D-1 0.01197 0.00000 0.00000 -0.02726 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00311 0.00000 0.00000 -0.00655 + 20 2S 0.00000 -0.01126 0.00000 0.00000 0.02336 + 21 3S 0.00000 0.02622 0.00000 0.00000 -0.05414 + 22 4S 0.00000 -0.00898 0.00000 0.00000 0.02725 + 23 5PX 0.00000 0.00000 -0.04379 0.00000 0.00000 + 24 5PY 0.01946 0.00000 0.00000 -0.04379 0.00000 + 25 5PZ 0.00000 -0.02642 0.00000 0.00000 0.06215 + 26 6PX 0.00000 0.00000 0.09793 0.00000 0.00000 + 27 6PY -0.04379 0.00000 0.00000 0.09793 0.00000 + 28 6PZ 0.00000 0.06215 0.00000 0.00000 -0.14152 + 29 7PX 0.00000 0.00000 0.11433 0.00000 0.00000 + 30 7PY -0.05052 0.00000 0.00000 0.11433 0.00000 + 31 7PZ 0.00000 0.04979 0.00000 0.00000 -0.11387 + 32 8D 0 0.00000 0.01033 0.00000 0.00000 -0.02212 + 33 8D+1 0.00000 0.00000 0.02725 0.00000 0.00000 + 34 8D-1 -0.01235 0.00000 0.00000 0.02725 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.13346 + 12 7PY 0.00000 0.13346 + 13 7PZ 0.00000 0.00000 0.11485 + 14 8D 0 0.00000 0.00000 -0.02011 0.00465 + 15 8D+1 -0.03182 0.00000 0.00000 0.00000 0.00759 + 16 8D-1 0.00000 -0.03182 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 -0.00198 0.00219 0.00000 + 20 2S 0.00000 0.00000 0.00497 -0.00852 0.00000 + 21 3S 0.00000 0.00000 -0.02408 0.01626 0.00000 + 22 4S 0.00000 0.00000 0.04051 0.00314 0.00000 + 23 5PX -0.05052 0.00000 0.00000 0.00000 0.01235 + 24 5PY 0.00000 -0.05052 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04979 -0.01033 0.00000 + 26 6PX 0.11433 0.00000 0.00000 0.00000 -0.02725 + 27 6PY 0.00000 0.11433 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11387 0.02212 0.00000 + 29 7PX 0.13345 0.00000 0.00000 0.00000 -0.03182 + 30 7PY 0.00000 0.13345 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.09496 0.01648 0.00000 + 32 8D 0 0.00000 0.00000 -0.01648 0.00398 0.00000 + 33 8D+1 0.03182 0.00000 0.00000 0.00000 -0.00759 + 34 8D-1 0.00000 0.03182 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00759 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 1.07619 + 20 2S 0.00000 0.00000 0.00000 -0.29447 1.13938 + 21 3S 0.00000 0.00000 0.00000 0.02625 -0.10645 + 22 4S 0.00000 0.00000 0.00000 0.03684 -0.15345 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.01235 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00190 -0.00899 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY -0.02725 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00515 0.02424 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY -0.03182 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00592 0.02662 + 32 8D 0 0.00000 0.00000 0.00000 0.00039 -0.00119 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00759 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26250 + 22 4S 0.25790 0.30185 + 23 5PX 0.00000 0.00000 1.00786 + 24 5PY 0.00000 0.00000 0.00000 1.00786 + 25 5PZ 0.01369 0.05122 0.00000 0.00000 1.02200 + 26 6PX 0.00000 0.00000 -0.02357 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.02357 0.00000 + 28 6PZ -0.03508 -0.12240 0.00000 0.00000 -0.05636 + 29 7PX 0.00000 0.00000 -0.05424 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.05424 0.00000 + 31 7PZ -0.04967 -0.11876 0.00000 0.00000 -0.06135 + 32 8D 0 0.00284 -0.01118 0.00000 0.00000 -0.01074 + 33 8D+1 0.00000 0.00000 -0.01197 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 -0.01197 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.09834 + 27 6PY 0.00000 0.09834 + 28 6PZ 0.00000 0.00000 0.17114 + 29 7PX 0.11425 0.00000 0.00000 0.13346 + 30 7PY 0.00000 0.11425 0.00000 0.00000 0.13346 + 31 7PZ 0.00000 0.00000 0.13795 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.02655 0.00000 0.00000 + 33 8D+1 0.02726 0.00000 0.00000 0.03182 0.00000 + 34 8D-1 0.00000 0.02726 0.00000 0.00000 0.03182 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.11485 + 32 8D 0 0.02011 0.00465 + 33 8D+1 0.00000 0.00000 0.00759 + 34 8D-1 0.00000 0.00000 0.00000 0.00759 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07619 + 2 2S -0.29447 1.13938 + 3 3S 0.02625 -0.10645 0.26250 + 4 4S 0.03684 -0.15345 0.25790 0.30185 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98840 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00190 0.00899 -0.01369 -0.05122 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02008 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00515 -0.02424 0.03508 0.12240 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00328 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00592 -0.02662 0.04967 0.11876 0.00000 + 14 8D 0 0.00039 -0.00119 0.00284 -0.01118 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00006 -0.00031 -0.00022 -0.00416 0.00000 + 20 2S -0.00031 0.00146 -0.00012 0.01477 0.00000 + 21 3S -0.00022 -0.00012 -0.01103 -0.03176 0.00000 + 22 4S -0.00416 0.01477 -0.03176 -0.00770 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00311 0.01126 -0.02622 0.00898 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00014 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00655 -0.02336 0.05414 -0.02725 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00044 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00198 -0.00497 0.02408 -0.04051 0.00000 + 32 8D 0 0.00219 -0.00852 0.01626 0.00314 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00020 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.98840 + 7 5PZ 0.00000 1.02200 + 8 6PX 0.00000 0.00000 0.00041 + 9 6PY 0.02008 0.00000 0.00000 0.00041 + 10 6PZ 0.00000 -0.05636 0.00000 0.00000 0.17114 + 11 7PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 12 7PY -0.00328 0.00000 0.00000 -0.00007 0.00000 + 13 7PZ 0.00000 -0.06135 0.00000 0.00000 0.13795 + 14 8D 0 0.00000 0.01074 0.00000 0.00000 -0.02655 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.00018 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00311 0.00000 0.00000 -0.00655 + 20 2S 0.00000 -0.01126 0.00000 0.00000 0.02336 + 21 3S 0.00000 0.02622 0.00000 0.00000 -0.05414 + 22 4S 0.00000 -0.00898 0.00000 0.00000 0.02725 + 23 5PX 0.00000 0.00000 -0.00014 0.00000 0.00000 + 24 5PY 0.00001 0.00000 0.00000 -0.00014 0.00000 + 25 5PZ 0.00000 -0.02642 0.00000 0.00000 0.06215 + 26 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 27 6PY -0.00014 0.00000 0.00000 -0.00001 0.00000 + 28 6PZ 0.00000 0.06215 0.00000 0.00000 -0.14152 + 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 30 7PY 0.00044 0.00000 0.00000 0.00001 0.00000 + 31 7PZ 0.00000 0.04979 0.00000 0.00000 -0.11387 + 32 8D 0 0.00000 0.01033 0.00000 0.00000 -0.02212 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00020 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.11485 + 14 8D 0 0.00000 0.00000 -0.02011 0.00465 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 -0.00198 0.00219 0.00000 + 20 2S 0.00000 0.00000 0.00497 -0.00852 0.00000 + 21 3S 0.00000 0.00000 -0.02408 0.01626 0.00000 + 22 4S 0.00000 0.00000 0.04051 0.00314 0.00000 + 23 5PX 0.00044 0.00000 0.00000 0.00000 0.00020 + 24 5PY 0.00000 0.00044 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.04979 -0.01033 0.00000 + 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.11387 0.02212 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.09496 0.01648 0.00000 + 32 8D 0 0.00000 0.00000 -0.01648 0.00398 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 1.07619 + 20 2S 0.00000 0.00000 0.00000 -0.29447 1.13938 + 21 3S 0.00000 0.00000 0.00000 0.02625 -0.10645 + 22 4S 0.00000 0.00000 0.00000 0.03684 -0.15345 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00020 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00190 -0.00899 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 -0.00515 0.02424 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 -0.00592 0.02662 + 32 8D 0 0.00000 0.00000 0.00000 0.00039 -0.00119 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.26250 + 22 4S 0.25790 0.30185 + 23 5PX 0.00000 0.00000 0.98840 + 24 5PY 0.00000 0.00000 0.00000 0.98840 + 25 5PZ 0.01369 0.05122 0.00000 0.00000 1.02200 + 26 6PX 0.00000 0.00000 0.02008 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.02008 0.00000 + 28 6PZ -0.03508 -0.12240 0.00000 0.00000 -0.05636 + 29 7PX 0.00000 0.00000 -0.00328 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00328 0.00000 + 31 7PZ -0.04967 -0.11876 0.00000 0.00000 -0.06135 + 32 8D 0 0.00284 -0.01118 0.00000 0.00000 -0.01074 + 33 8D+1 0.00000 0.00000 0.00018 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00018 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.00041 + 27 6PY 0.00000 0.00041 + 28 6PZ 0.00000 0.00000 0.17114 + 29 7PX -0.00007 0.00000 0.00000 0.00001 + 30 7PY 0.00000 -0.00007 0.00000 0.00000 0.00001 + 31 7PZ 0.00000 0.00000 0.13795 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.02655 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.11485 + 32 8D 0 0.02011 0.00465 + 33 8D+1 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15239 + 2 2S -0.15352 2.27875 + 3 3S -0.00152 -0.03943 0.52500 + 4 4S 0.00264 -0.08144 0.44016 0.60371 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99625 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00103 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00464 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00155 0.00000 + 21 3S 0.00000 0.00000 -0.00276 -0.01630 0.00000 + 22 4S -0.00005 0.00155 -0.01630 -0.00658 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00056 0.00040 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00002 -0.00091 0.02049 -0.01274 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00087 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00007 -0.00132 0.02329 -0.04612 0.00000 + 32 8D 0 0.00003 -0.00097 0.00814 0.00105 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00016 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99625 + 7 5PZ 0.00000 2.04401 + 8 6PX 0.00000 0.00000 0.09875 + 9 6PY -0.00103 0.00000 0.00000 0.09875 + 10 6PZ 0.00000 -0.03308 0.00000 0.00000 0.34228 + 11 7PX 0.00000 0.00000 0.07252 0.00000 0.00000 + 12 7PY -0.00464 0.00000 0.00000 0.07252 0.00000 + 13 7PZ 0.00000 -0.00989 0.00000 0.00000 0.17522 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00091 + 21 3S 0.00000 -0.00056 0.00000 0.00000 0.02049 + 22 4S 0.00000 0.00040 0.00000 0.00000 -0.01274 + 23 5PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00267 + 26 6PX 0.00000 0.00000 0.00607 0.00000 0.00000 + 27 6PY -0.00011 0.00000 0.00000 0.00607 0.00000 + 28 6PZ 0.00000 -0.00267 0.00000 0.00000 0.07895 + 29 7PX 0.00000 0.00000 0.02082 0.00000 0.00000 + 30 7PY -0.00087 0.00000 0.00000 0.02082 0.00000 + 31 7PZ 0.00000 -0.00358 0.00000 0.00000 0.06211 + 32 8D 0 0.00000 -0.00103 0.00000 0.00000 0.01385 + 33 8D+1 0.00000 0.00000 0.00450 0.00000 0.00000 + 34 8D-1 -0.00016 0.00000 0.00000 0.00450 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.13347 + 12 7PY 0.00000 0.13347 + 13 7PZ 0.00000 0.00000 0.22970 + 14 8D 0 0.00000 0.00000 0.00000 0.00929 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00759 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00007 0.00003 0.00000 + 20 2S 0.00000 0.00000 -0.00132 -0.00097 0.00000 + 21 3S 0.00000 0.00000 0.02329 0.00814 0.00000 + 22 4S 0.00000 0.00000 -0.04612 0.00105 0.00000 + 23 5PX -0.00087 0.00000 0.00000 0.00000 -0.00016 + 24 5PY 0.00000 -0.00087 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00358 -0.00103 0.00000 + 26 6PX 0.02082 0.00000 0.00000 0.00000 0.00450 + 27 6PY 0.00000 0.02082 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06211 0.01385 0.00000 + 29 7PX 0.05954 0.00000 0.00000 0.00000 0.00691 + 30 7PY 0.00000 0.05954 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.05203 0.00185 0.00000 + 32 8D 0 0.00000 0.00000 0.00185 0.00177 0.00000 + 33 8D+1 0.00691 0.00000 0.00000 0.00000 0.00245 + 34 8D-1 0.00000 0.00691 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00759 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 2.15239 + 20 2S 0.00000 0.00000 0.00000 -0.15352 2.27875 + 21 3S 0.00000 0.00000 0.00000 -0.00152 -0.03943 + 22 4S 0.00000 0.00000 0.00000 0.00264 -0.08144 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00016 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00450 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00691 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00245 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.52500 + 22 4S 0.44016 0.60371 + 23 5PX 0.00000 0.00000 1.99625 + 24 5PY 0.00000 0.00000 0.00000 1.99625 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.04401 + 26 6PX 0.00000 0.00000 -0.00103 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.00103 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03308 + 29 7PX 0.00000 0.00000 -0.00464 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00464 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00989 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6PX 0.09875 + 27 6PY 0.00000 0.09875 + 28 6PZ 0.00000 0.00000 0.34228 + 29 7PX 0.07252 0.00000 0.00000 0.13347 + 30 7PY 0.00000 0.07252 0.00000 0.00000 0.13347 + 31 7PZ 0.00000 0.00000 0.17522 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 7PZ 0.22970 + 32 8D 0 0.00000 0.00929 + 33 8D+1 0.00000 0.00000 0.00759 + 34 8D-1 0.00000 0.00000 0.00000 0.00759 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 + 36 8D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00270 1.00135 1.00135 0.00000 + 3 3S 0.95651 0.47825 0.47825 0.00000 + 4 4S 0.88628 0.44314 0.44314 0.00000 + 5 5PX 1.98945 0.99541 0.99403 0.00138 + 6 5PY 1.98945 0.99541 0.99403 0.00138 + 7 5PZ 1.99359 0.99680 0.99680 0.00000 + 8 6PX 0.20152 0.19526 0.00626 0.18900 + 9 6PY 0.20152 0.19526 0.00626 0.18900 + 10 6PZ 0.64352 0.32176 0.32176 0.00000 + 11 7PX 0.28776 0.28805 -0.00029 0.28833 + 12 7PY 0.28776 0.28805 -0.00029 0.28833 + 13 7PZ 0.48337 0.24168 0.24168 0.00000 + 14 8D 0 0.03398 0.01699 0.01699 0.00000 + 15 8D+1 0.02128 0.02128 0.00000 0.02129 + 16 8D-1 0.02128 0.02128 0.00000 0.02129 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 2.00005 1.00003 1.00003 0.00000 + 20 2S 2.00270 1.00135 1.00135 0.00000 + 21 3S 0.95651 0.47825 0.47825 0.00000 + 22 4S 0.88628 0.44314 0.44314 0.00000 + 23 5PX 1.98945 0.99541 0.99403 0.00138 + 24 5PY 1.98945 0.99541 0.99403 0.00138 + 25 5PZ 1.99359 0.99680 0.99680 0.00000 + 26 6PX 0.20152 0.19526 0.00626 0.18900 + 27 6PY 0.20152 0.19526 0.00626 0.18900 + 28 6PZ 0.64352 0.32176 0.32176 0.00000 + 29 7PX 0.28776 0.28805 -0.00029 0.28833 + 30 7PY 0.28776 0.28805 -0.00029 0.28833 + 31 7PZ 0.48337 0.24168 0.24168 0.00000 + 32 8D 0 0.03398 0.01699 0.01699 0.00000 + 33 8D+1 0.02128 0.02128 0.00000 0.02129 + 34 8D-1 0.02128 0.02128 0.00000 0.02129 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 13.522954 0.477046 + 2 Si 0.477046 13.522954 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.739600 0.260400 + 2 Si 0.260400 0.739600 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Electronic spatial extent (au): = 193.0307 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.2816 YY= -26.2816 ZZ= -33.7514 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.4899 YY= 2.4899 ZZ= -4.9799 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -49.6247 YYYY= -49.6247 ZZZZ= -329.1170 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -16.5416 XXZZ= -54.3603 YYZZ= -54.3603 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.568245910203D+01 E-N=-1.470309100363D+03 KE= 5.777324586795D+02 + Symmetry AG KE= 2.403258101332D+02 + Symmetry B1G KE= 1.357019967456D-35 + Symmetry B2G KE= 2.438523168822D+01 + Symmetry B3G KE= 2.438523168822D+01 + Symmetry AU KE= 1.095656438660D-34 + Symmetry B1U KE= 2.382730717686D+02 + Symmetry B2U KE= 2.518155670060D+01 + Symmetry B3U KE= 2.518155670060D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -68.806063 92.242051 + 2 (SGU)--O -68.806060 92.242645 + 3 (SGG)--O -6.151750 13.259413 + 4 (SGU)--O -6.151524 13.256751 + 5 (SGG)--O -4.256145 12.197036 + 6 (PIU)--O -4.256145 12.192365 + 7 (PIU)--O -4.256033 12.192365 + 8 (PIG)--O -4.256033 12.192616 + 9 (PIG)--O -4.250319 12.192616 + 10 (SGU)--O -4.249379 12.213069 + 11 (SGG)--O -0.725282 1.331410 + 12 (SGU)--O -0.494545 1.424071 + 13 (SGG)--O -0.308998 1.132995 + 14 (PIU)--O -0.308998 0.796827 + 15 (PIU)--O -0.305054 0.796827 + 16 (PIG)--V 0.017965 0.796478 + 17 (PIG)--V 0.017965 0.796478 + 18 (SGU)--V 0.160076 0.898853 + 19 (SGG)--V 0.296966 0.946633 + 20 (PIU)--V 0.389172 1.004085 + 21 (PIU)--V 0.389172 1.004085 + 22 (SGG)--V 0.408941 1.580798 + 23 (SGU)--V 0.459406 1.665624 + 24 (DLTG)--V 0.459406 0.911197 + 25 (DLTG)--V 0.460310 0.911197 + 26 (PIU)--V 0.493836 1.704488 + 27 (PIU)--V 0.493836 1.704488 + 28 (PIG)--V 0.499966 2.011547 + 29 (PIG)--V 0.499966 2.011547 + 30 (SGU)--V 0.578477 1.840334 + 31 (DLTU)--V 0.578477 1.022672 + 32 (DLTU)--V 0.583091 1.022672 + 33 (SGG)--V 0.754332 1.625611 + 34 (PIG)--V 0.781740 1.247461 + 35 (PIG)--V 0.781740 1.247461 + 36 (SGU)--V 1.071815 2.332979 + Total kinetic energy from orbitals= 5.793261128416D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.328524 0.328524 -0.657049 + 2 Atom 0.328524 0.328524 -0.657049 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000 + Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000 + + Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000 + 2 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000 + Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Si2(3)\LOOS\26-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.27042797\\ + Version=ES64L-G09RevD.01\State=3-SGG\HF=-577.7563196\MP2=-577.8880146\ + MP3=-577.9151815\PUHF=-577.7563196\PMP2-0=-577.8880146\MP4SDQ=-577.919 + 5612\CCSD=-577.9197479\CCSD(T)=-577.9271887\RMSD=5.245e-09\PG=D*H [C*( + Si1.Si1)]\\@ + + + KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN + THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT + MANY WOULD ENTER HER PORTALS. + -- DMITRI IVANOVICH MENDELEEV + "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, + AND CO. LONDON, 1891 + Job cpu time: 0 days 0 hours 0 minutes 10.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:07:36 2019. diff --git a/Ref/Molecules/g09/VDZ/Si2.xyz b/Ref/Molecules/g09/VDZ/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/Ref/Molecules/g09/Si2H6.inp b/Ref/Molecules/g09/VDZ/Si2H6.inp similarity index 84% rename from Ref/Molecules/g09/Si2H6.inp rename to Ref/Molecules/g09/VDZ/Si2H6.inp index cda17a2..7581e8a 100644 --- a/Ref/Molecules/g09/Si2H6.inp +++ b/Ref/Molecules/g09/VDZ/Si2H6.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/Si2H6.out b/Ref/Molecules/g09/VDZ/Si2H6.out new file mode 100644 index 0000000..ddc5609 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Si2H6.out @@ -0,0 +1,3455 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2H6.inp + Output=Si2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40026.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40027. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:07:36 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + Si 1 R + H 1 SIH 2 SICC + H 1 SIH 2 SICC 3 120. 0 + H 1 SIH 2 SICC 3 -120. 0 + H 2 SIH 1 SICC 3 180. 0 + H 2 SIH 1 SICC 6 120. 0 + H 2 SIH 1 SICC 6 -120. 0 + Variables: + SICC 110.49912 + SIH 1.48549 + R 2.35422 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 28 28 1 1 1 1 1 1 + AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.354217 + 3 1 0 1.391424 0.000000 -0.520208 + 4 1 0 -0.695712 -1.205009 -0.520208 + 5 1 0 -0.695712 1.205009 -0.520208 + 6 1 0 -1.391424 0.000000 2.874425 + 7 1 0 0.695712 -1.205009 2.874425 + 8 1 0 0.695712 1.205009 2.874425 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 Si 2.354217 0.000000 + 3 H 1.485489 3.193491 0.000000 + 4 H 1.485489 3.193491 2.410017 0.000000 + 5 H 1.485489 3.193491 2.410017 2.410017 0.000000 + 6 H 3.193491 1.485489 4.389508 3.668732 3.668732 + 7 H 3.193491 1.485489 3.668732 3.668732 4.389508 + 8 H 3.193491 1.485489 3.668732 4.389508 3.668732 + 6 7 8 + 6 H 0.000000 + 7 H 2.410017 0.000000 + 8 H 2.410017 2.410017 0.000000 + Stoichiometry H6Si2 + Framework group D3D[C3(Si.Si),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.177109 + 2 14 0 0.000000 0.000000 -1.177109 + 3 1 0 0.000000 1.391424 1.697317 + 4 1 0 -1.205009 -0.695712 1.697317 + 5 1 0 1.205009 -0.695712 1.697317 + 6 1 0 0.000000 -1.391424 -1.697317 + 7 1 0 -1.205009 0.695712 -1.697317 + 8 1 0 1.205009 0.695712 -1.697317 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307 + Leave Link 202 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 130 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 2.629410702247 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 2.629410702247 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 2.629410702247 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 -2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 -2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 P 1 bf 44 - 46 -2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 23 S 3 bf 47 - 47 2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 24 S 1 bf 48 - 48 2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 25 P 1 bf 49 - 51 2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 26 S 3 bf 52 - 52 0.000000000000 -2.629410702247 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 27 S 1 bf 53 - 53 0.000000000000 -2.629410702247 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 28 P 1 bf 54 - 56 0.000000000000 -2.629410702247 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 29 S 3 bf 57 - 57 -2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 30 S 1 bf 58 - 58 -2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 31 P 1 bf 59 - 61 -2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 32 S 3 bf 62 - 62 2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 33 S 1 bf 63 - 63 2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 34 P 1 bf 64 - 66 2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of AG symmetry. + There are 11 symmetry adapted cartesian basis functions of BG symmetry. + There are 11 symmetry adapted cartesian basis functions of AU symmetry. + There are 23 symmetry adapted cartesian basis functions of BU symmetry. + There are 22 symmetry adapted basis functions of AG symmetry. + There are 11 symmetry adapted basis functions of BG symmetry. + There are 11 symmetry adapted basis functions of AU symmetry. + There are 22 symmetry adapted basis functions of BU symmetry. + 66 basis functions, 184 primitive gaussians, 68 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 90.4437310430 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 66 RedAO= T EigKep= 7.13D-03 NBF= 22 11 11 22 + NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 11 22 + Leave Link 302 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -580.850876174261 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) + (EU) (EU) (EG) (EG) (A1G) (A2U) (A2U) (A1G) (EG) + (EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) + (EG) (EG) (EU) (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3385309. + IVT= 33938 IEndB= 33938 NGot= 33554432 MDV= 32271187 + LenX= 32271187 LenY= 32266122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -581.299572920204 + DIIS: error= 3.57D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -581.299572920204 IErMin= 1 ErrMin= 3.57D-02 + ErrMax= 3.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02 + IDIUse=3 WtCom= 6.43D-01 WtEn= 3.57D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.540 Goal= None Shift= 0.000 + GapD= 0.540 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.24D-03 MaxDP=5.14D-02 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -581.337805867834 Delta-E= -0.038232947629 Rises=F Damp=F + DIIS: error= 3.33D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -581.337805867834 IErMin= 2 ErrMin= 3.33D-03 + ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-04 BMatP= 5.76D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 + Coeff-Com: -0.576D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.557D-01 0.106D+01 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=6.35D-04 MaxDP=6.63D-03 DE=-3.82D-02 OVMax= 1.27D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -581.338963046628 Delta-E= -0.001157178794 Rises=F Damp=F + DIIS: error= 8.62D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -581.338963046628 IErMin= 3 ErrMin= 8.62D-04 + ErrMax= 8.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 5.82D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03 + Coeff-Com: 0.987D-02-0.282D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.978D-02-0.279D+00 0.127D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=1.88D-03 DE=-1.16D-03 OVMax= 4.79D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -581.339069601602 Delta-E= -0.000106554974 Rises=F Damp=F + DIIS: error= 2.45D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -581.339069601602 IErMin= 4 ErrMin= 2.45D-04 + ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.16D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 + Coeff-Com: 0.406D-03-0.176D-01-0.797D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.405D-03-0.176D-01-0.795D-01 0.110D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=4.50D-05 MaxDP=3.99D-04 DE=-1.07D-04 OVMax= 1.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -581.339073877037 Delta-E= -0.000004275435 Rises=F Damp=F + DIIS: error= 3.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -581.339073877037 IErMin= 5 ErrMin= 3.39D-05 + ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01 + Coeff: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=8.62D-05 DE=-4.28D-06 OVMax= 2.74D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -581.339074072840 Delta-E= -0.000000195803 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -581.339074072840 IErMin= 6 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01 + Coeff: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=2.52D-05 DE=-1.96D-07 OVMax= 4.90D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -581.339074077034 Delta-E= -0.000000004194 Rises=F Damp=F + DIIS: error= 5.48D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -581.339074077034 IErMin= 7 ErrMin= 5.48D-07 + ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00 + Coeff: 0.123D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=2.35D-06 DE=-4.19D-09 OVMax= 5.47D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -581.339074077095 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 7.91D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -581.339074077095 IErMin= 8 ErrMin= 7.91D-08 + ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 1.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01 + Coeff-Com: -0.283D+00 0.124D+01 + Coeff: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01 + Coeff: -0.283D+00 0.124D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.53D-08 MaxDP=2.25D-07 DE=-6.12D-11 OVMax= 6.74D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -581.339074077098 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.07D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -581.339074077098 IErMin= 9 ErrMin= 1.07D-08 + ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-15 BMatP= 2.53D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02 + Coeff-Com: 0.251D-01-0.275D+00 0.125D+01 + Coeff: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02 + Coeff: 0.251D-01-0.275D+00 0.125D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=4.65D-09 MaxDP=3.58D-08 DE=-3.07D-12 OVMax= 1.03D-07 + + SCF Done: E(ROHF) = -581.339074077 A.U. after 9 cycles + NFock= 9 Conv=0.46D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.813555160286D+02 PE=-1.566883794484D+03 EE= 3.137454733354D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.22D-04 + Largest core mixing into a valence orbital is 1.08D-04 + Largest valence mixing into a core orbital is 2.22D-04 + Largest core mixing into a valence orbital is 1.08D-04 + Range of M.O.s used for correlation: 11 66 + NBasis= 66 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49 + Singles contribution to E2= -0.4875981444D-16 + Leave Link 801 at Tue Mar 26 00:07:38 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 33266496 + LASXX= 139337 LTotXX= 139337 LenRXX= 289241 + LTotAB= 149904 MaxLAS= 378280 LenRXY= 0 + NonZer= 428578 LenScr= 1179648 LnRSAI= 378280 + LnScr1= 1048576 LExtra= 0 Total= 2895745 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 33266496 + LASXX= 139337 LTotXX= 139337 LenRXX= 254274 + LTotAB= 114937 MaxLAS= 378280 LenRXY= 0 + NonZer= 393611 LenScr= 1179648 LnRSAI= 378280 + LnScr1= 1048576 LExtra= 0 Total= 2860778 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7794396338D-02 E2= -0.1433822468D-01 + alpha-beta T2 = 0.8281987671D-01 E2= -0.1855215274D+00 + beta-beta T2 = 0.7794396338D-02 E2= -0.1433822468D-01 + ANorm= 0.1048049936D+01 + E2 = -0.2141979768D+00 EUMP2 = -0.58155327205388D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.58133907408D+03 E(PMP2)= -0.58155327205D+03 + Leave Link 804 at Tue Mar 26 00:07:39 2019, MaxMem= 33554432 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3272600. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.46886789D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6160709D-02 conv= 1.00D-05. + RLE energy= -0.2099623152 + E3= -0.42565680D-01 EROMP3= -0.58159583773D+03 + E4(SDQ)= -0.78217410D-02 ROMP4(SDQ)= -0.58160365947D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20987687 E(Corr)= -581.54895094 + NORM(A)= 0.10459309D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.6532048D-01 conv= 1.00D-05. + RLE energy= -0.2265557007 + DE(Corr)= -0.25176835 E(CORR)= -581.59084242 Delta=-4.19D-02 + NORM(A)= 0.10535567D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0481875D-01 conv= 1.00D-05. + RLE energy= -0.2311379047 + DE(Corr)= -0.25576455 E(CORR)= -581.59483863 Delta=-4.00D-03 + NORM(A)= 0.10562070D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5497758D-01 conv= 1.00D-05. + RLE energy= -0.2581316677 + DE(Corr)= -0.25711570 E(CORR)= -581.59618977 Delta=-1.35D-03 + NORM(A)= 0.10722464D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0602712D-02 conv= 1.00D-05. + RLE energy= -0.2708207818 + DE(Corr)= -0.26403544 E(CORR)= -581.60310952 Delta=-6.92D-03 + NORM(A)= 0.10808822D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9139101D-02 conv= 1.00D-05. + RLE energy= -0.2659449213 + DE(Corr)= -0.26719741 E(CORR)= -581.60627148 Delta=-3.16D-03 + NORM(A)= 0.10775394D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0375101D-03 conv= 1.00D-05. + RLE energy= -0.2659988388 + DE(Corr)= -0.26598720 E(CORR)= -581.60506128 Delta= 1.21D-03 + NORM(A)= 0.10775904D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.4097671D-04 conv= 1.00D-05. + RLE energy= -0.2660065613 + DE(Corr)= -0.26600302 E(CORR)= -581.60507710 Delta=-1.58D-05 + NORM(A)= 0.10775984D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.1995891D-05 conv= 1.00D-05. + RLE energy= -0.2660044556 + DE(Corr)= -0.26600502 E(CORR)= -581.60507909 Delta=-2.00D-06 + NORM(A)= 0.10775969D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3082638D-05 conv= 1.00D-05. + RLE energy= -0.2660044929 + DE(Corr)= -0.26600450 E(CORR)= -581.60507858 Delta= 5.16D-07 + NORM(A)= 0.10775969D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4148947D-06 conv= 1.00D-05. + RLE energy= -0.2660044817 + DE(Corr)= -0.26600449 E(CORR)= -581.60507857 Delta= 1.25D-08 + NORM(A)= 0.10775969D+01 + CI/CC converged in 11 iterations to DelEn= 1.25D-08 Conv= 1.00D-07 ErrA1= 4.41D-06 Conv= 1.00D-05 + Largest amplitude= 3.68D-02 + Time for triples= 60.21 seconds. + T4(CCSD)= -0.61432634D-02 + T5(CCSD)= 0.15067945D-03 + CCSD(T)= -0.58161107115D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:10:58 2019, MaxMem= 33554432 cpu: 67.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) + (EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (A1G) (EG) + (EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) + (EG) (EG) (EU) (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598 + Alpha occ. eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534 + Alpha occ. eigenvalues -- -0.75963 -0.68141 -0.49898 -0.49898 -0.47154 + Alpha occ. eigenvalues -- -0.47154 -0.40468 + Alpha virt. eigenvalues -- 0.14078 0.14078 0.14982 0.17780 0.19369 + Alpha virt. eigenvalues -- 0.19369 0.22401 0.35268 0.40276 0.40276 + Alpha virt. eigenvalues -- 0.43561 0.43561 0.46388 0.46388 0.48032 + Alpha virt. eigenvalues -- 0.52396 0.62129 0.62129 0.62155 0.62155 + Alpha virt. eigenvalues -- 0.67300 0.69014 0.69014 0.72031 0.75863 + Alpha virt. eigenvalues -- 0.90851 1.08658 1.08658 1.12794 1.17907 + Alpha virt. eigenvalues -- 1.17907 1.48308 1.48319 1.57876 1.57876 + Alpha virt. eigenvalues -- 1.66058 1.66058 1.78289 1.78910 1.91055 + Alpha virt. eigenvalues -- 1.91055 1.91282 1.91282 2.12084 2.16294 + Alpha virt. eigenvalues -- 2.21788 2.21788 2.32391 2.32391 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O + Eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598 + 1 1 Si 1S 0.70770 0.70770 -0.18715 -0.18710 -0.00008 + 2 2S -0.00219 -0.00217 0.73024 0.73084 0.00021 + 3 3S 0.00048 0.00057 0.02433 0.02658 -0.00038 + 4 4S -0.00039 -0.00080 -0.01433 -0.02485 -0.00037 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.00012 -0.00001 0.70294 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00001 0.00001 -0.00014 -0.00029 0.01368 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00003 0.00015 -0.00132 0.00359 -0.00216 + 14 8D 0 -0.00004 -0.00003 -0.00052 -0.00006 -0.00016 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.70770 -0.70770 -0.18715 0.18710 -0.00008 + 20 2S -0.00219 0.00217 0.73024 -0.73084 0.00021 + 21 3S 0.00048 -0.00057 0.02433 -0.02658 -0.00038 + 22 4S -0.00039 0.00080 -0.01433 0.02485 -0.00037 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00012 -0.00001 -0.70294 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ -0.00001 0.00001 0.00014 -0.00029 -0.01368 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00003 0.00015 0.00132 0.00359 0.00216 + 32 8D 0 -0.00004 0.00003 -0.00052 0.00006 -0.00016 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 38 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY 0.00003 0.00003 0.00012 0.00011 -0.00020 + 41 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 42 4 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 43 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 44 3PX -0.00003 -0.00003 -0.00010 -0.00010 0.00017 + 45 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010 + 46 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 47 5 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 + 48 2S 0.00009 0.00010 0.00324 0.00344 0.00007 + 49 3PX 0.00003 0.00003 0.00010 0.00010 -0.00017 + 50 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010 + 51 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 + 52 6 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 53 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY -0.00003 0.00003 -0.00012 0.00011 0.00020 + 56 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 57 7 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 58 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 59 3PX -0.00003 0.00003 -0.00010 0.00010 0.00017 + 60 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010 + 61 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 62 8 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 + 63 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 + 64 3PX 0.00003 -0.00003 0.00010 -0.00010 -0.00017 + 65 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010 + 66 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 + 6 7 8 9 10 + (EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O + Eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00003 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00013 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00052 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00279 + 5 5PX 0.00000 0.70312 0.00000 0.70313 0.00000 + 6 5PY 0.70312 0.00000 0.70313 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70321 + 8 6PX 0.00000 0.01336 0.00000 0.01348 0.00000 + 9 6PY 0.01336 0.00000 0.01348 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01417 + 11 7PX 0.00000 -0.00243 0.00000 -0.00343 0.00000 + 12 7PY -0.00243 0.00000 -0.00343 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00157 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00112 + 15 8D+1 0.00000 -0.00004 0.00000 -0.00020 0.00000 + 16 8D-1 -0.00004 0.00000 -0.00020 0.00000 0.00000 + 17 8D+2 0.00008 0.00000 0.00015 0.00000 0.00000 + 18 8D-2 0.00000 0.00008 0.00000 0.00015 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 + 21 3S 0.00000 0.00000 0.00000 0.00000 -0.00052 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00279 + 23 5PX 0.00000 0.70312 0.00000 -0.70313 0.00000 + 24 5PY 0.70312 0.00000 -0.70313 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70321 + 26 6PX 0.00000 0.01336 0.00000 -0.01348 0.00000 + 27 6PY 0.01336 0.00000 -0.01348 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01417 + 29 7PX 0.00000 -0.00243 0.00000 0.00343 0.00000 + 30 7PY -0.00243 0.00000 0.00343 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00157 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00112 + 33 8D+1 0.00000 0.00004 0.00000 -0.00020 0.00000 + 34 8D-1 0.00004 0.00000 -0.00020 0.00000 0.00000 + 35 8D+2 -0.00008 0.00000 0.00015 0.00000 0.00000 + 36 8D-2 0.00000 -0.00008 0.00000 0.00015 0.00000 + 37 3 H 1S 0.00061 0.00000 0.00072 0.00000 0.00009 + 38 2S 0.00098 0.00000 0.00110 0.00000 0.00078 + 39 3PX 0.00000 -0.00002 0.00000 0.00002 0.00000 + 40 3PY -0.00061 0.00000 -0.00063 0.00000 -0.00017 + 41 3PZ -0.00029 0.00000 -0.00017 0.00000 -0.00010 + 42 4 H 1S -0.00030 -0.00053 -0.00036 -0.00062 0.00009 + 43 2S -0.00049 -0.00085 -0.00055 -0.00095 0.00078 + 44 3PX -0.00026 -0.00046 -0.00028 -0.00047 0.00014 + 45 3PY -0.00016 -0.00026 -0.00014 -0.00028 0.00008 + 46 3PZ 0.00015 0.00025 0.00008 0.00014 -0.00010 + 47 5 H 1S -0.00030 0.00053 -0.00036 0.00062 0.00009 + 48 2S -0.00049 0.00085 -0.00055 0.00095 0.00078 + 49 3PX 0.00026 -0.00046 0.00028 -0.00047 -0.00014 + 50 3PY -0.00016 0.00026 -0.00014 0.00028 0.00008 + 51 3PZ 0.00015 -0.00025 0.00008 -0.00014 -0.00010 + 52 6 H 1S -0.00061 0.00000 0.00072 0.00000 -0.00009 + 53 2S -0.00098 0.00000 0.00110 0.00000 -0.00078 + 54 3PX 0.00000 -0.00002 0.00000 -0.00002 0.00000 + 55 3PY -0.00061 0.00000 0.00063 0.00000 -0.00017 + 56 3PZ -0.00029 0.00000 0.00017 0.00000 -0.00010 + 57 7 H 1S 0.00030 -0.00053 -0.00036 0.00062 -0.00009 + 58 2S 0.00049 -0.00085 -0.00055 0.00095 -0.00078 + 59 3PX 0.00026 -0.00046 -0.00028 0.00047 -0.00014 + 60 3PY -0.00016 0.00026 0.00014 -0.00028 0.00008 + 61 3PZ 0.00015 -0.00025 -0.00008 0.00014 -0.00010 + 62 8 H 1S 0.00030 0.00053 -0.00036 -0.00062 -0.00009 + 63 2S 0.00049 0.00085 -0.00055 -0.00095 -0.00078 + 64 3PX -0.00026 -0.00046 0.00028 0.00047 0.00014 + 65 3PY -0.00016 -0.00026 0.00014 0.00028 0.00008 + 66 3PZ 0.00015 0.00025 -0.00008 -0.00014 -0.00010 + 11 12 13 14 15 + (A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O + Eigenvalues -- -0.75963 -0.68141 -0.49898 -0.49898 -0.47154 + 1 1 Si 1S 0.04144 0.03693 0.00000 0.00000 0.00000 + 2 2S -0.16798 -0.14996 0.00000 0.00000 0.00000 + 3 3S 0.30305 0.27209 0.00000 0.00000 0.00000 + 4 4S 0.18060 0.17761 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.11524 0.00000 -0.11026 + 6 5PY 0.00000 0.00000 0.00000 -0.11524 0.00000 + 7 5PZ 0.01508 -0.04397 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.24078 0.00000 0.23239 + 9 6PY 0.00000 0.00000 0.00000 0.24078 0.00000 + 10 6PZ -0.03851 0.08676 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.11464 0.00000 0.11539 + 12 7PY 0.00000 0.00000 0.00000 0.11464 0.00000 + 13 7PZ -0.01495 0.02721 0.00000 0.00000 0.00000 + 14 8D 0 0.01775 -0.02709 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.02257 0.00000 0.04495 + 16 8D-1 0.00000 0.00000 0.00000 0.02257 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.05077 0.00000 + 18 8D-2 0.00000 0.00000 -0.05077 0.00000 -0.05598 + 19 2 Si 1S 0.04144 -0.03693 0.00000 0.00000 0.00000 + 20 2S -0.16798 0.14996 0.00000 0.00000 0.00000 + 21 3S 0.30305 -0.27209 0.00000 0.00000 0.00000 + 22 4S 0.18060 -0.17761 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.00000 -0.11524 0.00000 0.11026 + 24 5PY 0.00000 0.00000 0.00000 -0.11524 0.00000 + 25 5PZ -0.01508 -0.04397 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.24078 0.00000 -0.23239 + 27 6PY 0.00000 0.00000 0.00000 0.24078 0.00000 + 28 6PZ 0.03851 0.08676 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.11464 0.00000 -0.11539 + 30 7PY 0.00000 0.00000 0.00000 0.11464 0.00000 + 31 7PZ 0.01495 0.02721 0.00000 0.00000 0.00000 + 32 8D 0 0.01775 0.02709 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 -0.02257 0.00000 0.04495 + 34 8D-1 0.00000 0.00000 0.00000 -0.02257 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.05077 0.00000 + 36 8D-2 0.00000 0.00000 0.05077 0.00000 -0.05598 + 37 3 H 1S 0.11936 0.14816 0.00000 0.24778 0.00000 + 38 2S 0.03201 0.05294 0.00000 0.14210 0.00000 + 39 3PX 0.00000 0.00000 0.00353 0.00000 0.00327 + 40 3PY -0.01174 -0.01269 0.00000 -0.01240 0.00000 + 41 3PZ -0.00549 -0.00382 0.00000 -0.00524 0.00000 + 42 4 H 1S 0.11936 0.14816 -0.21459 -0.12389 -0.22689 + 43 2S 0.03201 0.05294 -0.12306 -0.07105 -0.14684 + 44 3PX 0.01017 0.01099 -0.00842 -0.00690 -0.00868 + 45 3PY 0.00587 0.00635 -0.00690 -0.00045 -0.00690 + 46 3PZ -0.00549 -0.00382 0.00454 0.00262 0.00613 + 47 5 H 1S 0.11936 0.14816 0.21459 -0.12389 0.22689 + 48 2S 0.03201 0.05294 0.12306 -0.07105 0.14684 + 49 3PX -0.01017 -0.01099 -0.00842 0.00690 -0.00868 + 50 3PY 0.00587 0.00635 0.00690 -0.00045 0.00690 + 51 3PZ -0.00549 -0.00382 -0.00454 0.00262 -0.00613 + 52 6 H 1S 0.11936 -0.14816 0.00000 -0.24778 0.00000 + 53 2S 0.03201 -0.05294 0.00000 -0.14210 0.00000 + 54 3PX 0.00000 0.00000 0.00353 0.00000 -0.00327 + 55 3PY 0.01174 -0.01269 0.00000 -0.01240 0.00000 + 56 3PZ 0.00549 -0.00382 0.00000 -0.00524 0.00000 + 57 7 H 1S 0.11936 -0.14816 -0.21459 0.12389 0.22689 + 58 2S 0.03201 -0.05294 -0.12306 0.07105 0.14684 + 59 3PX 0.01017 -0.01099 -0.00842 0.00690 0.00868 + 60 3PY -0.00587 0.00635 0.00690 -0.00045 -0.00690 + 61 3PZ 0.00549 -0.00382 -0.00454 0.00262 0.00613 + 62 8 H 1S 0.11936 -0.14816 0.21459 0.12389 -0.22689 + 63 2S 0.03201 -0.05294 0.12306 0.07105 -0.14684 + 64 3PX -0.01017 0.01099 -0.00842 -0.00690 0.00868 + 65 3PY -0.00587 0.00635 -0.00690 -0.00045 0.00690 + 66 3PZ 0.00549 -0.00382 0.00454 0.00262 -0.00613 + 16 17 18 19 20 + (EG)--O (A1G)--O (EU)--V (EU)--V (A2U)--V + Eigenvalues -- -0.47154 -0.40468 0.14078 0.14078 0.14982 + 1 1 Si 1S 0.00000 -0.00809 0.00000 0.00000 0.02235 + 2 2S 0.00000 0.03383 0.00000 0.00000 -0.14057 + 3 3S 0.00000 -0.06418 0.00000 0.00000 0.09029 + 4 4S 0.00000 -0.10562 0.00000 0.00000 1.46674 + 5 5PX 0.00000 0.00000 -0.06103 0.00000 0.00000 + 6 5PY -0.11026 0.00000 0.00000 -0.06103 0.00000 + 7 5PZ 0.00000 -0.15491 0.00000 0.00000 0.08049 + 8 6PX 0.00000 0.00000 0.11781 0.00000 0.00000 + 9 6PY 0.23239 0.00000 0.00000 0.11781 0.00000 + 10 6PZ 0.00000 0.34459 0.00000 0.00000 -0.13255 + 11 7PX 0.00000 0.00000 0.87535 0.00000 0.00000 + 12 7PY 0.11539 0.00000 0.00000 0.87535 0.00000 + 13 7PZ 0.00000 0.19253 0.00000 0.00000 -1.38026 + 14 8D 0 0.00000 -0.08051 0.00000 0.00000 -0.04062 + 15 8D+1 0.00000 0.00000 -0.11236 0.00000 0.00000 + 16 8D-1 0.04495 0.00000 0.00000 -0.11236 0.00000 + 17 8D+2 -0.05598 0.00000 0.00000 0.05049 0.00000 + 18 8D-2 0.00000 0.00000 0.05049 0.00000 0.00000 + 19 2 Si 1S 0.00000 -0.00809 0.00000 0.00000 -0.02235 + 20 2S 0.00000 0.03383 0.00000 0.00000 0.14057 + 21 3S 0.00000 -0.06418 0.00000 0.00000 -0.09029 + 22 4S 0.00000 -0.10562 0.00000 0.00000 -1.46674 + 23 5PX 0.00000 0.00000 -0.06103 0.00000 0.00000 + 24 5PY 0.11026 0.00000 0.00000 -0.06103 0.00000 + 25 5PZ 0.00000 0.15491 0.00000 0.00000 0.08049 + 26 6PX 0.00000 0.00000 0.11781 0.00000 0.00000 + 27 6PY -0.23239 0.00000 0.00000 0.11781 0.00000 + 28 6PZ 0.00000 -0.34459 0.00000 0.00000 -0.13255 + 29 7PX 0.00000 0.00000 0.87535 0.00000 0.00000 + 30 7PY -0.11539 0.00000 0.00000 0.87535 0.00000 + 31 7PZ 0.00000 -0.19253 0.00000 0.00000 -1.38026 + 32 8D 0 0.00000 -0.08051 0.00000 0.00000 0.04062 + 33 8D+1 0.00000 0.00000 0.11236 0.00000 0.00000 + 34 8D-1 0.04495 0.00000 0.00000 0.11236 0.00000 + 35 8D+2 -0.05598 0.00000 0.00000 -0.05049 0.00000 + 36 8D-2 0.00000 0.00000 -0.05049 0.00000 0.00000 + 37 3 H 1S 0.26200 0.10527 0.00000 -0.14347 0.00674 + 38 2S 0.16956 0.09104 0.00000 -0.80664 -0.10384 + 39 3PX 0.00000 0.00000 0.00869 0.00000 0.00000 + 40 3PY -0.01267 -0.00605 0.00000 0.00985 -0.00120 + 41 3PZ -0.00708 0.00353 0.00000 -0.00453 -0.00889 + 42 4 H 1S -0.13100 0.10527 0.12425 0.07174 0.00674 + 43 2S -0.08478 0.09104 0.69857 0.40332 -0.10384 + 44 3PX -0.00690 0.00524 0.00956 0.00050 0.00104 + 45 3PY -0.00071 0.00303 0.00050 0.00898 0.00060 + 46 3PZ 0.00354 0.00353 0.00392 0.00226 -0.00889 + 47 5 H 1S -0.13100 0.10527 -0.12425 0.07174 0.00674 + 48 2S -0.08478 0.09104 -0.69857 0.40332 -0.10384 + 49 3PX 0.00690 -0.00524 0.00956 -0.00050 -0.00104 + 50 3PY -0.00071 0.00303 -0.00050 0.00898 0.00060 + 51 3PZ 0.00354 0.00353 -0.00392 0.00226 -0.00889 + 52 6 H 1S 0.26200 0.10527 0.00000 0.14347 -0.00674 + 53 2S 0.16956 0.09104 0.00000 0.80664 0.10384 + 54 3PX 0.00000 0.00000 0.00869 0.00000 0.00000 + 55 3PY 0.01267 0.00605 0.00000 0.00985 -0.00120 + 56 3PZ 0.00708 -0.00353 0.00000 -0.00453 -0.00889 + 57 7 H 1S -0.13100 0.10527 0.12425 -0.07174 -0.00674 + 58 2S -0.08478 0.09104 0.69857 -0.40332 0.10384 + 59 3PX -0.00690 0.00524 0.00956 -0.00050 -0.00104 + 60 3PY 0.00071 -0.00303 -0.00050 0.00898 0.00060 + 61 3PZ -0.00354 -0.00353 -0.00392 0.00226 -0.00889 + 62 8 H 1S -0.13100 0.10527 -0.12425 -0.07174 -0.00674 + 63 2S -0.08478 0.09104 -0.69857 -0.40332 0.10384 + 64 3PX 0.00690 -0.00524 0.00956 0.00050 0.00104 + 65 3PY 0.00071 -0.00303 0.00050 0.00898 0.00060 + 66 3PZ -0.00354 -0.00353 0.00392 0.00226 -0.00889 + 21 22 23 24 25 + (A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V + Eigenvalues -- 0.17780 0.19369 0.19369 0.22401 0.35268 + 1 1 Si 1S 0.02532 0.00000 0.00000 0.02628 0.02285 + 2 2S -0.10359 0.00000 0.00000 -0.15599 -0.00833 + 3 3S 0.22606 0.00000 0.00000 0.13382 0.39008 + 4 4S 1.49802 0.00000 0.00000 1.88841 -0.02526 + 5 5PX 0.00000 -0.06452 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.06452 0.00000 0.00000 + 7 5PZ -0.02506 0.00000 0.00000 -0.04599 -0.10995 + 8 6PX 0.00000 0.09941 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.09941 0.00000 0.00000 + 10 6PZ -0.00535 0.00000 0.00000 0.12166 0.53616 + 11 7PX 0.00000 1.73298 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 1.73298 0.00000 0.00000 + 13 7PZ 0.79764 0.00000 0.00000 0.64193 -0.51663 + 14 8D 0 0.08871 0.00000 0.00000 0.03778 -0.23088 + 15 8D+1 0.00000 0.04339 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.04339 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.08157 0.00000 0.00000 + 18 8D-2 0.00000 0.08157 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.02532 0.00000 0.00000 -0.02628 0.02285 + 20 2S -0.10359 0.00000 0.00000 0.15599 -0.00833 + 21 3S 0.22606 0.00000 0.00000 -0.13382 0.39008 + 22 4S 1.49802 0.00000 0.00000 -1.88841 -0.02526 + 23 5PX 0.00000 0.06452 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.06452 0.00000 0.00000 + 25 5PZ 0.02506 0.00000 0.00000 -0.04599 0.10995 + 26 6PX 0.00000 -0.09941 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 -0.09941 0.00000 0.00000 + 28 6PZ 0.00535 0.00000 0.00000 0.12166 -0.53616 + 29 7PX 0.00000 -1.73298 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 -1.73298 0.00000 0.00000 + 31 7PZ -0.79764 0.00000 0.00000 0.64193 0.51663 + 32 8D 0 0.08871 0.00000 0.00000 -0.03778 -0.23088 + 33 8D+1 0.00000 0.04339 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.04339 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.08157 0.00000 0.00000 + 36 8D-2 0.00000 0.08157 0.00000 0.00000 0.00000 + 37 3 H 1S -0.03300 0.00000 -0.04794 -0.05729 0.12428 + 38 2S -0.79491 0.00000 -1.24572 -0.97940 -0.31339 + 39 3PX 0.00000 0.01157 0.00000 0.00000 0.00000 + 40 3PY -0.00042 0.00000 0.00905 -0.00080 -0.00254 + 41 3PZ 0.00739 0.00000 0.01121 0.00765 -0.00572 + 42 4 H 1S -0.03300 0.04152 0.02397 -0.05729 0.12428 + 43 2S -0.79491 1.07883 0.62286 -0.97940 -0.31339 + 44 3PX 0.00037 0.00968 -0.00109 0.00069 0.00220 + 45 3PY 0.00021 -0.00109 0.01094 0.00040 0.00127 + 46 3PZ 0.00739 -0.00971 -0.00561 0.00765 -0.00572 + 47 5 H 1S -0.03300 -0.04152 0.02397 -0.05729 0.12428 + 48 2S -0.79491 -1.07883 0.62286 -0.97940 -0.31339 + 49 3PX -0.00037 0.00968 0.00109 -0.00069 -0.00220 + 50 3PY 0.00021 0.00109 0.01094 0.00040 0.00127 + 51 3PZ 0.00739 0.00971 -0.00561 0.00765 -0.00572 + 52 6 H 1S -0.03300 0.00000 -0.04794 0.05729 0.12428 + 53 2S -0.79491 0.00000 -1.24572 0.97940 -0.31339 + 54 3PX 0.00000 -0.01157 0.00000 0.00000 0.00000 + 55 3PY 0.00042 0.00000 -0.00905 -0.00080 0.00254 + 56 3PZ -0.00739 0.00000 -0.01121 0.00765 0.00572 + 57 7 H 1S -0.03300 -0.04152 0.02397 0.05729 0.12428 + 58 2S -0.79491 -1.07883 0.62286 0.97940 -0.31339 + 59 3PX 0.00037 -0.00968 -0.00109 -0.00069 0.00220 + 60 3PY -0.00021 -0.00109 -0.01094 0.00040 -0.00127 + 61 3PZ -0.00739 -0.00971 0.00561 0.00765 0.00572 + 62 8 H 1S -0.03300 0.04152 0.02397 0.05729 0.12428 + 63 2S -0.79491 1.07883 0.62286 0.97940 -0.31339 + 64 3PX -0.00037 -0.00968 0.00109 0.00069 -0.00220 + 65 3PY -0.00021 0.00109 -0.01094 0.00040 -0.00127 + 66 3PZ -0.00739 0.00971 0.00561 0.00765 0.00572 + 26 27 28 29 30 + (EU)--V (EU)--V (EG)--V (EG)--V (EU)--V + Eigenvalues -- 0.40276 0.40276 0.43561 0.43561 0.46388 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.15855 0.00000 -0.14773 0.00000 -0.01428 + 6 5PY 0.00000 -0.15855 0.00000 -0.14773 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.70214 0.00000 0.67731 0.00000 0.03404 + 9 6PY 0.00000 0.70214 0.00000 0.67731 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.27196 0.00000 -0.44233 0.00000 0.52106 + 12 7PY 0.00000 -0.27196 0.00000 -0.44233 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.00922 0.00000 0.05202 0.00000 0.59225 + 16 8D-1 0.00000 -0.00922 0.00000 0.05202 0.00000 + 17 8D+2 0.00000 -0.15745 0.00000 -0.24194 0.00000 + 18 8D-2 -0.15745 0.00000 -0.24194 0.00000 0.22230 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 5PX -0.15855 0.00000 0.14773 0.00000 -0.01428 + 24 5PY 0.00000 -0.15855 0.00000 0.14773 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.70214 0.00000 -0.67731 0.00000 0.03404 + 27 6PY 0.00000 0.70214 0.00000 -0.67731 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX -0.27196 0.00000 0.44233 0.00000 0.52106 + 30 7PY 0.00000 -0.27196 0.00000 0.44233 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00922 0.00000 0.05202 0.00000 -0.59225 + 34 8D-1 0.00000 0.00922 0.00000 0.05202 0.00000 + 35 8D+2 0.00000 0.15745 0.00000 -0.24194 0.00000 + 36 8D-2 0.15745 0.00000 -0.24194 0.00000 -0.22230 + 37 3 H 1S 0.00000 0.21497 0.00000 0.20747 0.00000 + 38 2S 0.00000 -0.59038 0.00000 -0.59552 0.00000 + 39 3PX 0.00435 0.00000 -0.00010 0.00000 0.03402 + 40 3PY 0.00000 -0.00180 0.00000 0.00766 0.00000 + 41 3PZ 0.00000 0.00084 0.00000 -0.01233 0.00000 + 42 4 H 1S -0.18617 -0.10749 -0.17967 -0.10373 -0.03921 + 43 2S 0.51128 0.29519 0.51574 0.29776 0.53745 + 44 3PX -0.00026 -0.00266 0.00572 0.00336 0.01445 + 45 3PY -0.00266 0.00281 0.00336 0.00184 -0.01130 + 46 3PZ -0.00073 -0.00042 0.01068 0.00616 -0.01794 + 47 5 H 1S 0.18617 -0.10749 0.17967 -0.10373 0.03921 + 48 2S -0.51128 0.29519 -0.51574 0.29776 -0.53745 + 49 3PX -0.00026 0.00266 0.00572 -0.00336 0.01445 + 50 3PY 0.00266 0.00281 -0.00336 0.00184 0.01130 + 51 3PZ 0.00073 -0.00042 -0.01068 0.00616 0.01794 + 52 6 H 1S 0.00000 -0.21497 0.00000 0.20747 0.00000 + 53 2S 0.00000 0.59038 0.00000 -0.59552 0.00000 + 54 3PX 0.00435 0.00000 0.00010 0.00000 0.03402 + 55 3PY 0.00000 -0.00180 0.00000 -0.00766 0.00000 + 56 3PZ 0.00000 0.00084 0.00000 0.01233 0.00000 + 57 7 H 1S -0.18617 0.10749 0.17967 -0.10373 -0.03921 + 58 2S 0.51128 -0.29519 -0.51574 0.29776 0.53745 + 59 3PX -0.00026 0.00266 -0.00572 0.00336 0.01445 + 60 3PY 0.00266 0.00281 0.00336 -0.00184 0.01130 + 61 3PZ 0.00073 -0.00042 0.01068 -0.00616 0.01794 + 62 8 H 1S 0.18617 0.10749 -0.17967 -0.10373 0.03921 + 63 2S -0.51128 -0.29519 0.51574 0.29776 -0.53745 + 64 3PX -0.00026 -0.00266 -0.00572 -0.00336 0.01445 + 65 3PY -0.00266 0.00281 -0.00336 -0.00184 -0.01130 + 66 3PZ -0.00073 -0.00042 -0.01068 -0.00616 -0.01794 + 31 32 33 34 35 + (EU)--V (A2U)--V (A1G)--V (EU)--V (EU)--V + Eigenvalues -- 0.46388 0.48032 0.52396 0.62129 0.62129 + 1 1 Si 1S 0.00000 0.01168 -0.03998 0.00000 0.00000 + 2 2S 0.00000 -0.03125 -0.24006 0.00000 0.00000 + 3 3S 0.00000 0.13573 -1.22766 0.00000 0.00000 + 4 4S 0.00000 -0.52126 2.62856 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.10768 0.00000 + 6 5PY 0.01428 0.00000 0.00000 0.00000 -0.10768 + 7 5PZ 0.00000 0.19425 -0.07996 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.45400 0.00000 + 9 6PY -0.03404 0.00000 0.00000 0.00000 0.45400 + 10 6PZ 0.00000 -0.77096 0.39139 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 1.24637 0.00000 + 12 7PY -0.52106 0.00000 0.00000 0.00000 -1.24637 + 13 7PZ 0.00000 1.39995 0.23452 0.00000 0.00000 + 14 8D 0 0.00000 -0.29959 -0.17354 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.25778 0.00000 + 16 8D-1 -0.59225 0.00000 0.00000 0.00000 -0.25778 + 17 8D+2 -0.22230 0.00000 0.00000 0.00000 0.61789 + 18 8D-2 0.00000 0.00000 0.00000 -0.61789 0.00000 + 19 2 Si 1S 0.00000 -0.01168 -0.03998 0.00000 0.00000 + 20 2S 0.00000 0.03125 -0.24006 0.00000 0.00000 + 21 3S 0.00000 -0.13573 -1.22766 0.00000 0.00000 + 22 4S 0.00000 0.52126 2.62856 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.10768 0.00000 + 24 5PY 0.01428 0.00000 0.00000 0.00000 -0.10768 + 25 5PZ 0.00000 0.19425 0.07996 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 -0.45400 0.00000 + 27 6PY -0.03404 0.00000 0.00000 0.00000 0.45400 + 28 6PZ 0.00000 -0.77096 -0.39139 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 1.24637 0.00000 + 30 7PY -0.52106 0.00000 0.00000 0.00000 -1.24637 + 31 7PZ 0.00000 1.39995 -0.23452 0.00000 0.00000 + 32 8D 0 0.00000 0.29959 -0.17354 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 -0.25778 0.00000 + 34 8D-1 0.59225 0.00000 0.00000 0.00000 0.25778 + 35 8D+2 0.22230 0.00000 0.00000 0.00000 -0.61789 + 36 8D-2 0.00000 0.00000 0.00000 0.61789 0.00000 + 37 3 H 1S -0.04527 -0.18131 -0.23356 0.00000 -0.20440 + 38 2S 0.62060 -0.10367 -0.65283 0.00000 1.36168 + 39 3PX 0.00000 0.00000 0.00000 -0.02796 0.00000 + 40 3PY -0.00793 0.01716 0.00884 0.00000 -0.06329 + 41 3PZ -0.02071 -0.01479 0.00343 0.00000 0.00401 + 42 4 H 1S 0.02264 -0.18131 -0.23356 -0.17701 0.10220 + 43 2S -0.31030 -0.10367 -0.65283 1.17925 -0.68084 + 44 3PX 0.01130 -0.01486 -0.00765 0.04048 -0.03951 + 45 3PY -0.02750 -0.00858 -0.00442 0.03951 0.00515 + 46 3PZ 0.01036 -0.01479 0.00343 0.00348 -0.00201 + 47 5 H 1S 0.02264 -0.18131 -0.23356 0.17701 0.10220 + 48 2S -0.31030 -0.10367 -0.65283 -1.17925 -0.68084 + 49 3PX -0.01130 0.01486 0.00765 0.04048 0.03951 + 50 3PY -0.02750 -0.00858 -0.00442 -0.03951 0.00515 + 51 3PZ 0.01036 -0.01479 0.00343 -0.00348 -0.00201 + 52 6 H 1S 0.04527 0.18131 -0.23356 0.00000 0.20440 + 53 2S -0.62060 0.10367 -0.65283 0.00000 -1.36168 + 54 3PX 0.00000 0.00000 0.00000 -0.02796 0.00000 + 55 3PY -0.00793 0.01716 -0.00884 0.00000 -0.06329 + 56 3PZ -0.02071 -0.01479 -0.00343 0.00000 0.00401 + 57 7 H 1S -0.02264 0.18131 -0.23356 -0.17701 -0.10220 + 58 2S 0.31030 0.10367 -0.65283 1.17925 0.68084 + 59 3PX -0.01130 0.01486 -0.00765 0.04048 0.03951 + 60 3PY -0.02750 -0.00858 0.00442 -0.03951 0.00515 + 61 3PZ 0.01036 -0.01479 -0.00343 -0.00348 -0.00201 + 62 8 H 1S -0.02264 0.18131 -0.23356 0.17701 -0.10220 + 63 2S 0.31030 0.10367 -0.65283 -1.17925 0.68084 + 64 3PX 0.01130 -0.01486 0.00765 0.04048 -0.03951 + 65 3PY -0.02750 -0.00858 0.00442 0.03951 0.00515 + 66 3PZ 0.01036 -0.01479 -0.00343 0.00348 -0.00201 + 36 37 38 39 40 + (EG)--V (EG)--V (A1G)--V (EG)--V (EG)--V + Eigenvalues -- 0.62155 0.62155 0.67300 0.69014 0.69014 + 1 1 Si 1S 0.00000 0.00000 -0.02209 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.07513 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.54321 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.15500 0.00000 0.00000 + 5 5PX 0.00000 0.13985 0.00000 -0.01545 0.00000 + 6 5PY 0.13985 0.00000 0.00000 0.00000 -0.01545 + 7 5PZ 0.00000 0.00000 0.13332 0.00000 0.00000 + 8 6PX 0.00000 -0.58626 0.00000 -0.03487 0.00000 + 9 6PY -0.58626 0.00000 0.00000 0.00000 -0.03487 + 10 6PZ 0.00000 0.00000 -0.64604 0.00000 0.00000 + 11 7PX 0.00000 1.82073 0.00000 0.85857 0.00000 + 12 7PY 1.82073 0.00000 0.00000 0.00000 0.85857 + 13 7PZ 0.00000 0.00000 1.00890 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.52340 0.00000 0.00000 + 15 8D+1 0.00000 0.27051 0.00000 -0.67937 0.00000 + 16 8D-1 0.27051 0.00000 0.00000 0.00000 -0.67937 + 17 8D+2 -0.59546 0.00000 0.00000 0.00000 -0.36423 + 18 8D-2 0.00000 -0.59546 0.00000 -0.36423 0.00000 + 19 2 Si 1S 0.00000 0.00000 -0.02209 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.07513 0.00000 0.00000 + 21 3S 0.00000 0.00000 -0.54321 0.00000 0.00000 + 22 4S 0.00000 0.00000 2.15500 0.00000 0.00000 + 23 5PX 0.00000 -0.13985 0.00000 0.01545 0.00000 + 24 5PY -0.13985 0.00000 0.00000 0.00000 0.01545 + 25 5PZ 0.00000 0.00000 -0.13332 0.00000 0.00000 + 26 6PX 0.00000 0.58626 0.00000 0.03487 0.00000 + 27 6PY 0.58626 0.00000 0.00000 0.00000 0.03487 + 28 6PZ 0.00000 0.00000 0.64604 0.00000 0.00000 + 29 7PX 0.00000 -1.82073 0.00000 -0.85857 0.00000 + 30 7PY -1.82073 0.00000 0.00000 0.00000 -0.85857 + 31 7PZ 0.00000 0.00000 -1.00890 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 -0.52340 0.00000 0.00000 + 33 8D+1 0.00000 0.27051 0.00000 -0.67937 0.00000 + 34 8D-1 0.27051 0.00000 0.00000 0.00000 -0.67937 + 35 8D+2 -0.59546 0.00000 0.00000 0.00000 -0.36423 + 36 8D-2 0.00000 -0.59546 0.00000 -0.36423 0.00000 + 37 3 H 1S 0.18351 0.00000 0.21261 0.00000 -0.14398 + 38 2S -1.40148 0.00000 -0.90056 0.00000 -0.28878 + 39 3PX 0.00000 -0.01812 0.00000 -0.01147 0.00000 + 40 3PY 0.06025 0.00000 0.03178 0.00000 0.01783 + 41 3PZ 0.04548 0.00000 -0.01203 0.00000 -0.07519 + 42 4 H 1S -0.09176 -0.15893 0.21261 0.12469 0.07199 + 43 2S 0.70074 1.21371 -0.90056 0.25009 0.14439 + 44 3PX 0.03394 0.04066 -0.02752 0.01050 0.01269 + 45 3PY 0.00147 0.03394 -0.01589 0.01269 -0.00415 + 46 3PZ -0.02274 -0.03939 -0.01203 0.06512 0.03760 + 47 5 H 1S -0.09176 0.15893 0.21261 -0.12469 0.07199 + 48 2S 0.70074 -1.21371 -0.90056 -0.25009 0.14439 + 49 3PX -0.03394 0.04066 0.02752 0.01050 -0.01269 + 50 3PY 0.00147 -0.03394 -0.01589 -0.01269 -0.00415 + 51 3PZ -0.02274 0.03939 -0.01203 -0.06512 0.03760 + 52 6 H 1S 0.18351 0.00000 0.21261 0.00000 -0.14398 + 53 2S -1.40148 0.00000 -0.90056 0.00000 -0.28878 + 54 3PX 0.00000 0.01812 0.00000 0.01147 0.00000 + 55 3PY -0.06025 0.00000 -0.03178 0.00000 -0.01783 + 56 3PZ -0.04548 0.00000 0.01203 0.00000 0.07519 + 57 7 H 1S -0.09176 0.15893 0.21261 -0.12469 0.07199 + 58 2S 0.70074 -1.21371 -0.90056 -0.25009 0.14439 + 59 3PX 0.03394 -0.04066 -0.02752 -0.01050 0.01269 + 60 3PY -0.00147 0.03394 0.01589 0.01269 0.00415 + 61 3PZ 0.02274 -0.03939 0.01203 0.06512 -0.03760 + 62 8 H 1S -0.09176 -0.15893 0.21261 0.12469 0.07199 + 63 2S 0.70074 1.21371 -0.90056 0.25009 0.14439 + 64 3PX -0.03394 -0.04066 0.02752 -0.01050 -0.01269 + 65 3PY -0.00147 -0.03394 0.01589 -0.01269 0.00415 + 66 3PZ 0.02274 0.03939 0.01203 -0.06512 -0.03760 + 41 42 43 44 45 + (A2U)--V (A2U)--V (A1G)--V (EG)--V (EG)--V + Eigenvalues -- 0.72031 0.75863 0.90851 1.08658 1.08658 + 1 1 Si 1S -0.05989 -0.04930 -0.04905 0.00000 0.00000 + 2 2S -0.16259 -0.40612 -0.07018 0.00000 0.00000 + 3 3S -1.41864 -1.73452 -1.04950 0.00000 0.00000 + 4 4S 3.65562 5.04860 1.65835 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.08628 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.08628 + 7 5PZ 0.00407 -0.04639 -0.02389 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.31596 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.31596 + 10 6PZ -0.01706 0.19482 0.27050 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.05322 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.05322 + 13 7PZ 0.45078 -1.77234 -0.05542 0.00000 0.00000 + 14 8D 0 -0.44319 0.31736 0.41555 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.48709 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.48709 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.50731 + 18 8D-2 0.00000 0.00000 0.00000 -0.50731 0.00000 + 19 2 Si 1S 0.05989 0.04930 -0.04905 0.00000 0.00000 + 20 2S 0.16259 0.40612 -0.07018 0.00000 0.00000 + 21 3S 1.41864 1.73452 -1.04950 0.00000 0.00000 + 22 4S -3.65562 -5.04860 1.65835 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.08628 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.08628 + 25 5PZ 0.00407 -0.04639 0.02389 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 -0.31596 0.00000 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.31596 + 28 6PZ -0.01706 0.19482 -0.27050 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 -0.05322 0.00000 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.05322 + 31 7PZ 0.45078 -1.77234 0.05542 0.00000 0.00000 + 32 8D 0 0.44319 -0.31736 0.41555 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.48709 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.48709 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.50731 + 36 8D-2 0.00000 0.00000 0.00000 -0.50731 0.00000 + 37 3 H 1S 0.30869 -0.33932 0.46238 0.00000 0.84876 + 38 2S -1.23770 -0.29996 -0.71652 0.00000 -0.37173 + 39 3PX 0.00000 0.00000 0.00000 0.01417 0.00000 + 40 3PY 0.03736 -0.00032 0.02689 0.00000 0.06103 + 41 3PZ 0.01000 0.00142 0.02313 0.00000 -0.01137 + 42 4 H 1S 0.30869 -0.33932 0.46238 0.73504 -0.42438 + 43 2S -1.23770 -0.29996 -0.71652 -0.32193 0.18587 + 44 3PX -0.03236 0.00028 -0.02329 -0.04223 0.03256 + 45 3PY -0.01868 0.00016 -0.01345 -0.03256 0.00463 + 46 3PZ 0.01000 0.00142 0.02313 -0.00984 0.00568 + 47 5 H 1S 0.30869 -0.33932 0.46238 -0.73504 -0.42438 + 48 2S -1.23770 -0.29996 -0.71652 0.32193 0.18587 + 49 3PX 0.03236 -0.00028 0.02329 -0.04223 -0.03256 + 50 3PY -0.01868 0.00016 -0.01345 0.03256 0.00463 + 51 3PZ 0.01000 0.00142 0.02313 0.00984 0.00568 + 52 6 H 1S -0.30869 0.33932 0.46238 0.00000 0.84876 + 53 2S 1.23770 0.29996 -0.71652 0.00000 -0.37173 + 54 3PX 0.00000 0.00000 0.00000 -0.01417 0.00000 + 55 3PY 0.03736 -0.00032 -0.02689 0.00000 -0.06103 + 56 3PZ 0.01000 0.00142 -0.02313 0.00000 0.01137 + 57 7 H 1S -0.30869 0.33932 0.46238 -0.73504 -0.42438 + 58 2S 1.23770 0.29996 -0.71652 0.32193 0.18587 + 59 3PX 0.03236 -0.00028 -0.02329 0.04223 0.03256 + 60 3PY -0.01868 0.00016 0.01345 -0.03256 -0.00463 + 61 3PZ 0.01000 0.00142 -0.02313 -0.00984 -0.00568 + 62 8 H 1S -0.30869 0.33932 0.46238 0.73504 -0.42438 + 63 2S 1.23770 0.29996 -0.71652 -0.32193 0.18587 + 64 3PX -0.03236 0.00028 0.02329 0.04223 -0.03256 + 65 3PY -0.01868 0.00016 0.01345 0.03256 -0.00463 + 66 3PZ 0.01000 0.00142 -0.02313 0.00984 -0.00568 + 46 47 48 49 50 + (A2U)--V (EU)--V (EU)--V (A1U)--V (A2G)--V + Eigenvalues -- 1.12794 1.17907 1.17907 1.48308 1.48319 + 1 1 Si 1S -0.01498 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.20163 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.67582 0.00000 0.00000 0.00000 0.00000 + 4 4S 2.99204 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.09747 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.09747 0.00000 0.00000 + 7 5PZ 0.17205 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.35745 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.35745 0.00000 0.00000 + 10 6PZ -0.74966 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.08353 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.08353 0.00000 0.00000 + 13 7PZ -0.99960 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 1.11486 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.33539 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.33539 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.51453 0.00000 0.00000 + 18 8D-2 0.00000 -0.51453 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.01498 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.20163 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.67582 0.00000 0.00000 0.00000 0.00000 + 22 4S -2.99204 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 -0.09747 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.09747 0.00000 0.00000 + 25 5PZ 0.17205 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.35745 0.00000 0.00000 0.00000 + 27 6PY 0.00000 0.00000 -0.35745 0.00000 0.00000 + 28 6PZ -0.74966 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 -0.08353 0.00000 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.08353 0.00000 0.00000 + 31 7PZ -0.99960 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 -1.11486 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 -0.33539 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.33539 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 -0.51453 0.00000 0.00000 + 36 8D-2 0.00000 0.51453 0.00000 0.00000 0.00000 + 37 3 H 1S 0.32200 0.00000 0.83526 0.00000 0.00000 + 38 2S -0.46226 0.00000 -0.51354 0.00000 0.00000 + 39 3PX 0.00000 -0.05119 0.00000 0.40918 0.40918 + 40 3PY 0.03055 0.00000 0.11050 0.00000 0.00000 + 41 3PZ 0.01295 0.00000 0.03236 0.00000 0.00000 + 42 4 H 1S 0.32200 0.72336 -0.41763 0.00000 0.00000 + 43 2S -0.46226 -0.44474 0.25677 0.00000 0.00000 + 44 3PX -0.02646 -0.09568 0.02568 -0.20459 -0.20459 + 45 3PY -0.01528 -0.02568 0.06602 0.35436 0.35436 + 46 3PZ 0.01295 0.02802 -0.01618 0.00000 0.00000 + 47 5 H 1S 0.32200 -0.72336 -0.41763 0.00000 0.00000 + 48 2S -0.46226 0.44474 0.25677 0.00000 0.00000 + 49 3PX 0.02646 -0.09568 -0.02568 -0.20459 -0.20459 + 50 3PY -0.01528 0.02568 0.06602 -0.35436 -0.35436 + 51 3PZ 0.01295 -0.02802 -0.01618 0.00000 0.00000 + 52 6 H 1S -0.32200 0.00000 -0.83526 0.00000 0.00000 + 53 2S 0.46226 0.00000 0.51354 0.00000 0.00000 + 54 3PX 0.00000 -0.05119 0.00000 0.40918 -0.40918 + 55 3PY 0.03055 0.00000 0.11050 0.00000 0.00000 + 56 3PZ 0.01295 0.00000 0.03236 0.00000 0.00000 + 57 7 H 1S -0.32200 0.72336 0.41763 0.00000 0.00000 + 58 2S 0.46226 -0.44474 -0.25677 0.00000 0.00000 + 59 3PX 0.02646 -0.09568 -0.02568 -0.20459 0.20459 + 60 3PY -0.01528 0.02568 0.06602 -0.35436 0.35436 + 61 3PZ 0.01295 -0.02802 -0.01618 0.00000 0.00000 + 62 8 H 1S -0.32200 -0.72336 0.41763 0.00000 0.00000 + 63 2S 0.46226 0.44474 -0.25677 0.00000 0.00000 + 64 3PX -0.02646 -0.09568 0.02568 -0.20459 0.20459 + 65 3PY -0.01528 -0.02568 0.06602 0.35436 -0.35436 + 66 3PZ 0.01295 0.02802 -0.01618 0.00000 0.00000 + 51 52 53 54 55 + (EU)--V (EU)--V (EG)--V (EG)--V (A2U)--V + Eigenvalues -- 1.57876 1.57876 1.66058 1.66058 1.78289 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00014 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03408 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.05981 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.40936 + 5 5PX -0.00831 0.00000 0.00000 -0.01538 0.00000 + 6 5PY 0.00000 0.00831 -0.01538 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.02008 + 8 6PX 0.06918 0.00000 0.00000 -0.00954 0.00000 + 9 6PY 0.00000 -0.06918 -0.00954 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00591 + 11 7PX -0.21536 0.00000 0.00000 0.44546 0.00000 + 12 7PY 0.00000 0.21536 0.44546 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40773 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.31994 + 15 8D+1 0.14640 0.00000 0.00000 -0.32137 0.00000 + 16 8D-1 0.00000 -0.14640 -0.32137 0.00000 0.00000 + 17 8D+2 0.00000 0.05301 0.11948 0.00000 0.00000 + 18 8D-2 -0.05301 0.00000 0.00000 0.11948 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 + 20 2S 0.00000 0.00000 0.00000 0.00000 0.03408 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.05981 + 22 4S 0.00000 0.00000 0.00000 0.00000 -0.40936 + 23 5PX -0.00831 0.00000 0.00000 0.01538 0.00000 + 24 5PY 0.00000 0.00831 0.01538 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.02008 + 26 6PX 0.06918 0.00000 0.00000 0.00954 0.00000 + 27 6PY 0.00000 -0.06918 0.00954 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00591 + 29 7PX -0.21536 0.00000 0.00000 -0.44546 0.00000 + 30 7PY 0.00000 0.21536 -0.44546 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40773 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.31994 + 33 8D+1 -0.14640 0.00000 0.00000 -0.32137 0.00000 + 34 8D-1 0.00000 0.14640 -0.32137 0.00000 0.00000 + 35 8D+2 0.00000 -0.05301 0.11948 0.00000 0.00000 + 36 8D-2 0.05301 0.00000 0.00000 0.11948 0.00000 + 37 3 H 1S 0.00000 0.11094 0.07926 0.00000 -0.06233 + 38 2S 0.00000 -0.19971 -0.18543 0.00000 0.02075 + 39 3PX 0.22988 0.00000 0.00000 -0.41306 0.00000 + 40 3PY 0.00000 -0.23317 -0.23423 0.00000 -0.08759 + 41 3PZ 0.00000 0.50125 0.39377 0.00000 0.45009 + 42 4 H 1S 0.09608 -0.05547 -0.03963 -0.06864 -0.06233 + 43 2S -0.17295 0.09985 0.09272 0.16059 0.02075 + 44 3PX 0.23235 -0.00142 0.07744 -0.27894 0.07585 + 45 3PY 0.00142 -0.23070 -0.36836 0.07744 0.04379 + 46 3PZ 0.43410 -0.25063 -0.19688 -0.34101 0.45009 + 47 5 H 1S -0.09608 -0.05547 -0.03963 0.06864 -0.06233 + 48 2S 0.17295 0.09985 0.09272 -0.16059 0.02075 + 49 3PX 0.23235 0.00142 -0.07744 -0.27894 -0.07585 + 50 3PY -0.00142 -0.23070 -0.36836 -0.07744 0.04379 + 51 3PZ -0.43410 -0.25063 -0.19688 0.34101 0.45009 + 52 6 H 1S 0.00000 -0.11094 0.07926 0.00000 0.06233 + 53 2S 0.00000 0.19971 -0.18543 0.00000 -0.02075 + 54 3PX 0.22988 0.00000 0.00000 0.41306 0.00000 + 55 3PY 0.00000 -0.23317 0.23423 0.00000 -0.08759 + 56 3PZ 0.00000 0.50125 -0.39377 0.00000 0.45009 + 57 7 H 1S 0.09608 0.05547 -0.03963 0.06864 0.06233 + 58 2S -0.17295 -0.09985 0.09272 -0.16059 -0.02075 + 59 3PX 0.23235 0.00142 0.07744 0.27894 -0.07585 + 60 3PY -0.00142 -0.23070 0.36836 0.07744 0.04379 + 61 3PZ -0.43410 -0.25063 0.19688 -0.34101 0.45009 + 62 8 H 1S -0.09608 0.05547 -0.03963 -0.06864 0.06233 + 63 2S 0.17295 -0.09985 0.09272 0.16059 -0.02075 + 64 3PX 0.23235 -0.00142 -0.07744 0.27894 0.07585 + 65 3PY 0.00142 -0.23070 0.36836 -0.07744 0.04379 + 66 3PZ 0.43410 -0.25063 0.19688 0.34101 0.45009 + 56 57 58 59 60 + (A1G)--V (EU)--V (EU)--V (EG)--V (EG)--V + Eigenvalues -- 1.78910 1.91055 1.91055 1.91282 1.91282 + 1 1 Si 1S 0.00491 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00886 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.12067 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.18952 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.01823 0.00000 0.00000 -0.02001 + 6 5PY 0.00000 0.00000 -0.01823 -0.02001 0.00000 + 7 5PZ 0.03128 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.05729 0.00000 0.00000 0.14260 + 9 6PY 0.00000 0.00000 0.05729 0.14260 0.00000 + 10 6PZ -0.10738 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.10700 0.00000 0.00000 -0.01945 + 12 7PY 0.00000 0.00000 0.10700 -0.01945 0.00000 + 13 7PZ -0.18858 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.27428 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 -0.17004 0.00000 0.00000 -0.34584 + 16 8D-1 0.00000 0.00000 0.17004 -0.34584 0.00000 + 17 8D+2 0.00000 0.00000 0.45396 -0.38693 0.00000 + 18 8D-2 0.00000 -0.45396 0.00000 0.00000 -0.38693 + 19 2 Si 1S 0.00491 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00886 0.00000 0.00000 0.00000 0.00000 + 21 3S 0.12067 0.00000 0.00000 0.00000 0.00000 + 22 4S -0.18952 0.00000 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.01823 0.00000 0.00000 0.02001 + 24 5PY 0.00000 0.00000 -0.01823 0.02001 0.00000 + 25 5PZ -0.03128 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 -0.05729 0.00000 0.00000 -0.14260 + 27 6PY 0.00000 0.00000 0.05729 -0.14260 0.00000 + 28 6PZ 0.10738 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 -0.10700 0.00000 0.00000 0.01945 + 30 7PY 0.00000 0.00000 0.10700 0.01945 0.00000 + 31 7PZ 0.18858 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 -0.27428 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.17004 0.00000 0.00000 -0.34584 + 34 8D-1 0.00000 0.00000 -0.17004 -0.34584 0.00000 + 35 8D+2 0.00000 0.00000 -0.45396 -0.38693 0.00000 + 36 8D-2 0.00000 0.45396 0.00000 0.00000 -0.38693 + 37 3 H 1S -0.02405 0.00000 0.11941 -0.05177 0.00000 + 38 2S 0.05306 0.00000 -0.10713 -0.06290 0.00000 + 39 3PX 0.00000 0.61366 0.00000 0.00000 0.48546 + 40 3PY -0.11696 0.00000 0.08320 0.00212 0.00000 + 41 3PZ 0.43924 0.00000 -0.24907 0.46909 0.00000 + 42 4 H 1S -0.02405 0.10341 -0.05970 0.02588 0.04483 + 43 2S 0.05306 -0.09278 0.05357 0.03145 0.05447 + 44 3PX 0.10129 0.09101 0.30175 -0.20929 0.12296 + 45 3PY 0.05848 -0.30175 -0.43944 0.36462 -0.20929 + 46 3PZ 0.43924 -0.21570 0.12453 -0.23454 -0.40624 + 47 5 H 1S -0.02405 -0.10341 -0.05970 0.02588 -0.04483 + 48 2S 0.05306 0.09278 0.05357 0.03145 -0.05447 + 49 3PX -0.10129 0.09101 -0.30175 0.20929 0.12296 + 50 3PY 0.05848 0.30175 -0.43944 0.36462 0.20929 + 51 3PZ 0.43924 0.21570 0.12453 -0.23454 0.40624 + 52 6 H 1S -0.02405 0.00000 -0.11941 -0.05177 0.00000 + 53 2S 0.05306 0.00000 0.10713 -0.06290 0.00000 + 54 3PX 0.00000 0.61366 0.00000 0.00000 -0.48546 + 55 3PY 0.11696 0.00000 0.08320 -0.00212 0.00000 + 56 3PZ -0.43924 0.00000 -0.24907 -0.46909 0.00000 + 57 7 H 1S -0.02405 0.10341 0.05970 0.02588 -0.04483 + 58 2S 0.05306 -0.09278 -0.05357 0.03145 -0.05447 + 59 3PX 0.10129 0.09101 -0.30175 -0.20929 -0.12296 + 60 3PY -0.05848 0.30175 -0.43944 -0.36462 -0.20929 + 61 3PZ -0.43924 0.21570 0.12453 0.23454 -0.40624 + 62 8 H 1S -0.02405 -0.10341 0.05970 0.02588 0.04483 + 63 2S 0.05306 0.09278 -0.05357 0.03145 0.05447 + 64 3PX -0.10129 0.09101 0.30175 0.20929 -0.12296 + 65 3PY -0.05848 -0.30175 -0.43944 -0.36462 0.20929 + 66 3PZ -0.43924 -0.21570 0.12453 0.23454 0.40624 + 61 62 63 64 65 + (A1G)--V (A2U)--V (EG)--V (EG)--V (EU)--V + Eigenvalues -- 2.12084 2.16294 2.21788 2.21788 2.32391 + 1 1 Si 1S 0.03008 0.03076 0.00000 0.00000 0.00000 + 2 2S -0.04675 0.01328 0.00000 0.00000 0.00000 + 3 3S 0.54857 0.67615 0.00000 0.00000 0.00000 + 4 4S 0.65887 -0.08851 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.12799 -0.13808 + 6 5PY 0.00000 0.00000 -0.12799 0.00000 0.00000 + 7 5PZ -0.04770 -0.08941 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.78866 0.84789 + 9 6PY 0.00000 0.00000 0.78866 0.00000 0.00000 + 10 6PZ 0.30112 0.51919 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.41124 0.39818 + 12 7PY 0.00000 0.00000 0.41124 0.00000 0.00000 + 13 7PZ 0.17040 0.50882 0.00000 0.00000 0.00000 + 14 8D 0 -0.20694 -0.44502 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.49330 0.46305 + 16 8D-1 0.00000 0.00000 0.49330 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.46663 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.46663 -0.68159 + 19 2 Si 1S 0.03008 -0.03076 0.00000 0.00000 0.00000 + 20 2S -0.04675 -0.01328 0.00000 0.00000 0.00000 + 21 3S 0.54857 -0.67615 0.00000 0.00000 0.00000 + 22 4S 0.65887 0.08851 0.00000 0.00000 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.12799 -0.13808 + 24 5PY 0.00000 0.00000 0.12799 0.00000 0.00000 + 25 5PZ 0.04770 -0.08941 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 -0.78866 0.84789 + 27 6PY 0.00000 0.00000 -0.78866 0.00000 0.00000 + 28 6PZ -0.30112 0.51919 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 -0.41124 0.39818 + 30 7PY 0.00000 0.00000 -0.41124 0.00000 0.00000 + 31 7PZ -0.17040 0.50882 0.00000 0.00000 0.00000 + 32 8D 0 -0.20694 0.44502 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.49330 -0.46305 + 34 8D-1 0.00000 0.00000 0.49330 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 -0.46663 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 -0.46663 0.68159 + 37 3 H 1S -0.11515 -0.13829 -0.41950 0.00000 0.00000 + 38 2S -0.38243 -0.33379 -0.58176 0.00000 0.00000 + 39 3PX 0.00000 0.00000 0.00000 -0.14629 -0.01126 + 40 3PY 0.50824 0.52397 0.78188 0.00000 0.00000 + 41 3PZ 0.14933 0.12776 0.22862 0.00000 0.00000 + 42 4 H 1S -0.11515 -0.13829 0.20975 0.36330 0.44749 + 43 2S -0.38243 -0.33379 0.29088 0.50382 0.53432 + 44 3PX -0.44015 -0.45377 0.40191 0.54984 0.58395 + 45 3PY -0.25412 -0.26198 0.08575 0.40191 0.34364 + 46 3PZ 0.14933 0.12776 -0.11431 -0.19799 -0.29285 + 47 5 H 1S -0.11515 -0.13829 0.20975 -0.36330 -0.44749 + 48 2S -0.38243 -0.33379 0.29088 -0.50382 -0.53432 + 49 3PX 0.44015 0.45377 -0.40191 0.54984 0.58395 + 50 3PY -0.25412 -0.26198 0.08575 -0.40191 -0.34364 + 51 3PZ 0.14933 0.12776 -0.11431 0.19799 0.29285 + 52 6 H 1S -0.11515 0.13829 -0.41950 0.00000 0.00000 + 53 2S -0.38243 0.33379 -0.58176 0.00000 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.14629 -0.01126 + 55 3PY -0.50824 0.52397 -0.78188 0.00000 0.00000 + 56 3PZ -0.14933 0.12776 -0.22862 0.00000 0.00000 + 57 7 H 1S -0.11515 0.13829 0.20975 -0.36330 0.44749 + 58 2S -0.38243 0.33379 0.29088 -0.50382 0.53432 + 59 3PX -0.44015 0.45377 0.40191 -0.54984 0.58395 + 60 3PY 0.25412 -0.26198 -0.08575 0.40191 -0.34364 + 61 3PZ -0.14933 0.12776 0.11431 -0.19799 0.29285 + 62 8 H 1S -0.11515 0.13829 0.20975 0.36330 -0.44749 + 63 2S -0.38243 0.33379 0.29088 0.50382 -0.53432 + 64 3PX 0.44015 -0.45377 -0.40191 -0.54984 0.58395 + 65 3PY 0.25412 -0.26198 -0.08575 -0.40191 0.34364 + 66 3PZ -0.14933 0.12776 0.11431 0.19799 -0.29285 + 66 + (EU)--V + Eigenvalues -- 2.32391 + 1 1 Si 1S 0.00000 + 2 2S 0.00000 + 3 3S 0.00000 + 4 4S 0.00000 + 5 5PX 0.00000 + 6 5PY -0.13808 + 7 5PZ 0.00000 + 8 6PX 0.00000 + 9 6PY 0.84789 + 10 6PZ 0.00000 + 11 7PX 0.00000 + 12 7PY 0.39818 + 13 7PZ 0.00000 + 14 8D 0 0.00000 + 15 8D+1 0.00000 + 16 8D-1 0.46305 + 17 8D+2 -0.68159 + 18 8D-2 0.00000 + 19 2 Si 1S 0.00000 + 20 2S 0.00000 + 21 3S 0.00000 + 22 4S 0.00000 + 23 5PX 0.00000 + 24 5PY -0.13808 + 25 5PZ 0.00000 + 26 6PX 0.00000 + 27 6PY 0.84789 + 28 6PZ 0.00000 + 29 7PX 0.00000 + 30 7PY 0.39818 + 31 7PZ 0.00000 + 32 8D 0 0.00000 + 33 8D+1 0.00000 + 34 8D-1 -0.46305 + 35 8D+2 0.68159 + 36 8D-2 0.00000 + 37 3 H 1S -0.51672 + 38 2S -0.61697 + 39 3PX 0.00000 + 40 3PY 0.78235 + 41 3PZ 0.33816 + 42 4 H 1S 0.25836 + 43 2S 0.30849 + 44 3PX 0.34364 + 45 3PY 0.18714 + 46 3PZ -0.16908 + 47 5 H 1S 0.25836 + 48 2S 0.30849 + 49 3PX -0.34364 + 50 3PY 0.18714 + 51 3PZ -0.16908 + 52 6 H 1S 0.51672 + 53 2S 0.61697 + 54 3PX 0.00000 + 55 3PY 0.78235 + 56 3PZ 0.33816 + 57 7 H 1S -0.25836 + 58 2S -0.30849 + 59 3PX -0.34364 + 60 3PY 0.18714 + 61 3PZ -0.16908 + 62 8 H 1S -0.25836 + 63 2S -0.30849 + 64 3PX 0.34364 + 65 3PY 0.18714 + 66 3PZ -0.16908 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07486 + 2 2S -0.28926 1.11924 + 3 3S 0.01434 -0.05669 0.17129 + 4 4S 0.02139 -0.08917 0.10883 0.07615 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01421 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00024 -0.00104 0.00264 0.00906 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03450 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00108 0.00480 -0.01019 -0.02798 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03005 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00151 0.00661 -0.00942 -0.01827 0.00000 + 14 8D 0 0.00045 -0.00207 0.00316 0.00691 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01219 + 19 2 Si 1S 0.00043 -0.00164 0.00338 0.00011 0.00000 + 20 2S -0.00164 0.00601 -0.01394 0.00041 0.00000 + 21 3S 0.00338 -0.01394 0.02181 0.01350 0.00000 + 22 4S 0.00011 0.00041 0.01350 0.01181 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00111 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00345 0.01439 -0.02584 -0.02860 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00220 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00761 -0.03124 0.05740 0.05873 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00239 -0.00952 0.02442 0.02776 0.00000 + 32 8D 0 0.00247 -0.01011 0.01791 0.01652 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00247 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00037 + 37 3 H 1S 0.00972 -0.03952 0.06970 0.03677 0.00000 + 38 2S 0.00143 -0.00536 0.01843 0.00543 0.00000 + 39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00076 + 40 3PY -0.00090 0.00384 -0.00662 -0.00374 0.00000 + 41 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00000 + 42 4 H 1S 0.00972 -0.03952 0.06970 0.03677 0.04894 + 43 2S 0.00143 -0.00536 0.01843 0.00543 0.02911 + 44 3PX 0.00078 -0.00332 0.00573 0.00324 0.00127 + 45 3PY 0.00045 -0.00192 0.00331 0.00187 0.00118 + 46 3PZ -0.00039 0.00164 -0.00293 -0.00204 -0.00092 + 47 5 H 1S 0.00972 -0.03952 0.06970 0.03677 -0.04894 + 48 2S 0.00143 -0.00536 0.01843 0.00543 -0.02911 + 49 3PX -0.00078 0.00332 -0.00573 -0.00324 0.00127 + 50 3PY 0.00045 -0.00192 0.00331 0.00187 -0.00118 + 51 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00092 + 52 6 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00000 + 53 2S -0.00134 0.00550 -0.01056 -0.01320 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 55 3PY -0.00003 0.00013 -0.00029 -0.00077 0.00000 + 56 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00000 + 57 7 H 1S -0.00130 0.00536 -0.01091 -0.01587 -0.00022 + 58 2S -0.00134 0.00550 -0.01056 -0.01320 -0.00194 + 59 3PX -0.00003 0.00011 -0.00025 -0.00067 0.00002 + 60 3PY 0.00002 -0.00007 0.00014 0.00039 -0.00005 + 61 3PZ 0.00013 -0.00053 0.00085 0.00069 -0.00023 + 62 8 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00022 + 63 2S -0.00134 0.00550 -0.01056 -0.01320 0.00194 + 64 3PX 0.00003 -0.00011 0.00025 0.00067 0.00002 + 65 3PY 0.00002 -0.00007 0.00014 0.00039 0.00005 + 66 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00023 + 6 7 8 9 10 + 6 5PY 1.01421 + 7 5PZ 0.00000 1.01479 + 8 6PX 0.00000 0.00000 0.11234 + 9 6PY -0.03450 0.00000 0.00000 0.11234 + 10 6PZ 0.00000 -0.03819 0.00000 0.00000 0.12814 + 11 7PX 0.00000 0.00000 0.05434 0.00000 0.00000 + 12 7PY -0.03005 0.00000 0.00000 0.05434 0.00000 + 13 7PZ 0.00000 -0.03387 0.00000 0.00000 0.06923 + 14 8D 0 0.00000 0.01303 0.00000 0.00000 -0.03080 + 15 8D+1 0.00000 0.00000 0.01588 0.00000 0.00000 + 16 8D-1 -0.00773 0.00000 0.00000 0.01588 0.00000 + 17 8D+2 0.01219 0.00000 0.00000 -0.02523 0.00000 + 18 8D-2 0.00000 0.00000 -0.02523 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00345 0.00000 0.00000 -0.00761 + 20 2S 0.00000 -0.01439 0.00000 0.00000 0.03124 + 21 3S 0.00000 0.02584 0.00000 0.00000 -0.05740 + 22 4S 0.00000 0.02860 0.00000 0.00000 -0.05873 + 23 5PX 0.00000 0.00000 -0.00220 0.00000 0.00000 + 24 5PY 0.00111 0.00000 0.00000 -0.00220 0.00000 + 25 5PZ 0.00000 -0.02192 0.00000 0.00000 0.05049 + 26 6PX 0.00000 0.00000 0.00397 0.00000 0.00000 + 27 6PY -0.00220 0.00000 0.00000 0.00397 0.00000 + 28 6PZ 0.00000 0.05049 0.00000 0.00000 -0.11269 + 29 7PX 0.00000 0.00000 0.00080 0.00000 0.00000 + 30 7PY 0.00021 0.00000 0.00000 0.00080 0.00000 + 31 7PZ 0.00000 0.02927 0.00000 0.00000 -0.06455 + 32 8D 0 0.00000 0.01222 0.00000 0.00000 -0.02606 + 33 8D+1 0.00000 0.00000 0.00501 0.00000 0.00000 + 34 8D-1 -0.00247 0.00000 0.00000 0.00501 0.00000 + 35 8D+2 0.00037 0.00000 0.00000 -0.00078 0.00000 + 36 8D-2 0.00000 0.00000 -0.00078 0.00000 0.00000 + 37 3 H 1S -0.05651 -0.02079 0.00000 0.12056 0.04454 + 38 2S -0.03361 -0.01535 0.00000 0.07365 0.03474 + 39 3PX 0.00000 0.00000 0.00161 0.00000 0.00000 + 40 3PY 0.00195 0.00106 0.00000 -0.00595 -0.00274 + 41 3PZ 0.00106 -0.00055 0.00000 -0.00291 0.00109 + 42 4 H 1S 0.02825 -0.02079 -0.10441 -0.06028 0.04454 + 43 2S 0.01681 -0.01535 -0.06378 -0.03682 0.03474 + 44 3PX 0.00118 -0.00092 -0.00406 -0.00327 0.00237 + 45 3PY -0.00008 -0.00053 -0.00327 -0.00028 0.00137 + 46 3PZ -0.00053 -0.00055 0.00252 0.00146 0.00109 + 47 5 H 1S 0.02825 -0.02079 0.10441 -0.06028 0.04454 + 48 2S 0.01681 -0.01535 0.06378 -0.03682 0.03474 + 49 3PX -0.00118 0.00092 -0.00406 0.00327 -0.00237 + 50 3PY -0.00008 -0.00053 0.00327 -0.00028 0.00137 + 51 3PZ -0.00053 -0.00055 -0.00252 0.00146 0.00109 + 52 6 H 1S -0.00025 -0.00789 0.00000 0.00122 0.01883 + 53 2S -0.00223 -0.01179 0.00000 0.00519 0.02554 + 54 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 55 3PY 0.00005 -0.00018 0.00000 -0.00004 0.00053 + 56 3PZ -0.00027 0.00075 0.00000 0.00038 -0.00176 + 57 7 H 1S 0.00013 -0.00789 0.00106 -0.00061 0.01883 + 58 2S 0.00112 -0.01179 0.00449 -0.00259 0.02554 + 59 3PX -0.00005 -0.00015 -0.00001 0.00006 0.00046 + 60 3PY -0.00004 0.00009 0.00006 0.00006 -0.00027 + 61 3PZ 0.00013 0.00075 0.00033 -0.00019 -0.00176 + 62 8 H 1S 0.00013 -0.00789 -0.00106 -0.00061 0.01883 + 63 2S 0.00112 -0.01179 -0.00449 -0.00259 0.02554 + 64 3PX 0.00005 0.00015 -0.00001 -0.00006 -0.00046 + 65 3PY -0.00004 0.00009 -0.00006 0.00006 -0.00027 + 66 3PZ 0.00013 0.00075 -0.00033 -0.00019 -0.00176 + 11 12 13 14 15 + 11 7PX 0.02647 + 12 7PY 0.00000 0.02647 + 13 7PZ 0.00000 0.00000 0.03805 + 14 8D 0 0.00000 0.00000 -0.01650 0.00753 + 15 8D+1 0.00778 0.00000 0.00000 0.00000 0.00253 + 16 8D-1 0.00000 0.00778 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01228 0.00000 0.00000 0.00000 + 18 8D-2 -0.01228 0.00000 0.00000 0.00000 -0.00366 + 19 2 Si 1S 0.00000 0.00000 -0.00239 0.00247 0.00000 + 20 2S 0.00000 0.00000 0.00952 -0.01011 0.00000 + 21 3S 0.00000 0.00000 -0.02442 0.01791 0.00000 + 22 4S 0.00000 0.00000 -0.02776 0.01652 0.00000 + 23 5PX 0.00021 0.00000 0.00000 0.00000 0.00247 + 24 5PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.02927 -0.01222 0.00000 + 26 6PX 0.00080 0.00000 0.00000 0.00000 -0.00501 + 27 6PY 0.00000 0.00080 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.06455 0.02606 0.00000 + 29 7PX -0.00018 0.00000 0.00000 0.00000 -0.00260 + 30 7PY 0.00000 -0.00018 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.03654 0.01503 0.00000 + 32 8D 0 0.00000 0.00000 -0.01503 0.00606 0.00000 + 33 8D+1 0.00260 0.00000 0.00000 0.00000 0.00151 + 34 8D-1 0.00000 0.00260 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 -0.00064 0.00000 0.00000 0.00000 + 36 8D-2 -0.00064 0.00000 0.00000 0.00000 -0.00137 + 37 3 H 1S 0.00000 0.05863 0.02251 -0.01037 0.00000 + 38 2S 0.00000 0.03585 0.01850 -0.00820 0.00000 + 39 3PX 0.00078 0.00000 0.00000 0.00000 0.00023 + 40 3PY 0.00000 -0.00288 -0.00133 0.00062 0.00000 + 41 3PZ 0.00000 -0.00142 0.00066 -0.00028 0.00000 + 42 4 H 1S -0.05078 -0.02932 0.02251 -0.01037 -0.01504 + 43 2S -0.03105 -0.01792 0.01850 -0.00820 -0.00938 + 44 3PX -0.00196 -0.00159 0.00116 -0.00054 -0.00058 + 45 3PY -0.00159 -0.00013 0.00067 -0.00031 -0.00047 + 46 3PZ 0.00123 0.00071 0.00066 -0.00028 0.00038 + 47 5 H 1S 0.05078 -0.02932 0.02251 -0.01037 0.01504 + 48 2S 0.03105 -0.01792 0.01850 -0.00820 0.00938 + 49 3PX -0.00196 0.00159 -0.00116 0.00054 -0.00058 + 50 3PY 0.00159 -0.00013 0.00067 -0.00031 0.00047 + 51 3PZ -0.00123 0.00071 0.00066 -0.00028 -0.00038 + 52 6 H 1S 0.00000 0.00182 0.01445 -0.00234 0.00000 + 53 2S 0.00000 0.00327 0.01559 -0.00533 0.00000 + 54 3PX 0.00003 0.00000 0.00000 0.00000 -0.00007 + 55 3PY 0.00000 0.00004 0.00065 0.00007 0.00000 + 56 3PZ 0.00000 0.00022 -0.00086 0.00048 0.00000 + 57 7 H 1S 0.00158 -0.00091 0.01445 -0.00234 0.00536 + 58 2S 0.00283 -0.00164 0.01559 -0.00533 0.00382 + 59 3PX 0.00004 -0.00001 0.00056 0.00006 0.00020 + 60 3PY -0.00001 0.00003 -0.00032 -0.00003 -0.00015 + 61 3PZ 0.00019 -0.00011 -0.00086 0.00048 0.00017 + 62 8 H 1S -0.00158 -0.00091 0.01445 -0.00234 -0.00536 + 63 2S -0.00283 -0.00164 0.01559 -0.00533 -0.00382 + 64 3PX 0.00004 0.00001 -0.00056 -0.00006 0.00020 + 65 3PY 0.00001 0.00003 -0.00032 -0.00003 0.00015 + 66 3PZ -0.00019 -0.00011 -0.00086 0.00048 -0.00017 + 16 17 18 19 20 + 16 8D-1 0.00253 + 17 8D+2 -0.00366 0.00571 + 18 8D-2 0.00000 0.00000 0.00571 + 19 2 Si 1S 0.00000 0.00000 0.00000 1.07486 + 20 2S 0.00000 0.00000 0.00000 -0.28926 1.11924 + 21 3S 0.00000 0.00000 0.00000 0.01434 -0.05669 + 22 4S 0.00000 0.00000 0.00000 0.02139 -0.08917 + 23 5PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 24 5PY 0.00247 -0.00037 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00024 0.00104 + 26 6PX 0.00000 0.00000 0.00078 0.00000 0.00000 + 27 6PY -0.00501 0.00078 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00108 -0.00480 + 29 7PX 0.00000 0.00000 0.00064 0.00000 0.00000 + 30 7PY -0.00260 0.00064 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00151 -0.00661 + 32 8D 0 0.00000 0.00000 0.00000 0.00045 -0.00207 + 33 8D+1 0.00000 0.00000 -0.00137 0.00000 0.00000 + 34 8D-1 0.00151 -0.00137 0.00000 0.00000 0.00000 + 35 8D+2 -0.00137 0.00056 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00056 0.00000 0.00000 + 37 3 H 1S 0.01737 -0.02725 0.00000 -0.00130 0.00536 + 38 2S 0.01083 -0.01671 0.00000 -0.00134 0.00550 + 39 3PX 0.00000 0.00000 -0.00036 0.00000 0.00000 + 40 3PY -0.00085 0.00134 0.00000 0.00003 -0.00013 + 41 3PZ -0.00044 0.00066 0.00000 -0.00013 0.00053 + 42 4 H 1S -0.00868 0.01362 0.02360 -0.00130 0.00536 + 43 2S -0.00541 0.00835 0.01447 -0.00134 0.00550 + 44 3PX -0.00047 0.00074 0.00091 -0.00003 0.00011 + 45 3PY -0.00004 0.00006 0.00074 -0.00002 0.00007 + 46 3PZ 0.00022 -0.00033 -0.00057 -0.00013 0.00053 + 47 5 H 1S -0.00868 0.01362 -0.02360 -0.00130 0.00536 + 48 2S -0.00541 0.00835 -0.01447 -0.00134 0.00550 + 49 3PX 0.00047 -0.00074 0.00091 0.00003 -0.00011 + 50 3PY -0.00004 0.00006 -0.00074 -0.00002 0.00007 + 51 3PZ 0.00022 -0.00033 0.00057 -0.00013 0.00053 + 52 6 H 1S 0.00619 -0.00209 0.00000 0.00972 -0.03952 + 53 2S 0.00441 -0.00228 0.00000 0.00143 -0.00536 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00029 -0.00008 0.00000 0.00090 -0.00384 + 56 3PZ 0.00020 -0.00013 0.00000 0.00039 -0.00164 + 57 7 H 1S -0.00309 0.00104 -0.00181 0.00972 -0.03952 + 58 2S -0.00221 0.00114 -0.00197 0.00143 -0.00536 + 59 3PX -0.00015 0.00004 -0.00006 0.00078 -0.00332 + 60 3PY 0.00002 -0.00002 0.00004 -0.00045 0.00192 + 61 3PZ -0.00010 0.00007 -0.00011 0.00039 -0.00164 + 62 8 H 1S -0.00309 0.00104 0.00181 0.00972 -0.03952 + 63 2S -0.00221 0.00114 0.00197 0.00143 -0.00536 + 64 3PX 0.00015 -0.00004 -0.00006 -0.00078 0.00332 + 65 3PY 0.00002 -0.00002 -0.00004 -0.00045 0.00192 + 66 3PZ -0.00010 0.00007 0.00011 0.00039 -0.00164 + 21 22 23 24 25 + 21 3S 0.17129 + 22 4S 0.10883 0.07615 + 23 5PX 0.00000 0.00000 1.01421 + 24 5PY 0.00000 0.00000 0.00000 1.01421 + 25 5PZ -0.00264 -0.00906 0.00000 0.00000 1.01479 + 26 6PX 0.00000 0.00000 -0.03450 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.03450 0.00000 + 28 6PZ 0.01019 0.02798 0.00000 0.00000 -0.03819 + 29 7PX 0.00000 0.00000 -0.03005 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.03005 0.00000 + 31 7PZ 0.00942 0.01827 0.00000 0.00000 -0.03387 + 32 8D 0 0.00316 0.00691 0.00000 0.00000 -0.01303 + 33 8D+1 0.00000 0.00000 0.00773 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00773 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 -0.01219 0.00000 + 36 8D-2 0.00000 0.00000 -0.01219 0.00000 0.00000 + 37 3 H 1S -0.01091 -0.01587 0.00000 0.00025 0.00789 + 38 2S -0.01056 -0.01320 0.00000 0.00223 0.01179 + 39 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 40 3PY 0.00029 0.00077 0.00000 0.00005 -0.00018 + 41 3PZ -0.00085 -0.00069 0.00000 -0.00027 0.00075 + 42 4 H 1S -0.01091 -0.01587 -0.00022 -0.00013 0.00789 + 43 2S -0.01056 -0.01320 -0.00194 -0.00112 0.01179 + 44 3PX -0.00025 -0.00067 0.00002 0.00005 0.00015 + 45 3PY -0.00014 -0.00039 0.00005 -0.00004 0.00009 + 46 3PZ -0.00085 -0.00069 0.00023 0.00013 0.00075 + 47 5 H 1S -0.01091 -0.01587 0.00022 -0.00013 0.00789 + 48 2S -0.01056 -0.01320 0.00194 -0.00112 0.01179 + 49 3PX 0.00025 0.00067 0.00002 -0.00005 -0.00015 + 50 3PY -0.00014 -0.00039 -0.00005 -0.00004 0.00009 + 51 3PZ -0.00085 -0.00069 -0.00023 0.00013 0.00075 + 52 6 H 1S 0.06970 0.03677 0.00000 0.05651 0.02079 + 53 2S 0.01843 0.00543 0.00000 0.03361 0.01535 + 54 3PX 0.00000 0.00000 -0.00076 0.00000 0.00000 + 55 3PY 0.00662 0.00374 0.00000 0.00195 0.00106 + 56 3PZ 0.00293 0.00204 0.00000 0.00106 -0.00055 + 57 7 H 1S 0.06970 0.03677 0.04894 -0.02825 0.02079 + 58 2S 0.01843 0.00543 0.02911 -0.01681 0.01535 + 59 3PX 0.00573 0.00324 0.00127 -0.00118 0.00092 + 60 3PY -0.00331 -0.00187 -0.00118 -0.00008 -0.00053 + 61 3PZ 0.00293 0.00204 0.00092 -0.00053 -0.00055 + 62 8 H 1S 0.06970 0.03677 -0.04894 -0.02825 0.02079 + 63 2S 0.01843 0.00543 -0.02911 -0.01681 0.01535 + 64 3PX -0.00573 -0.00324 0.00127 0.00118 -0.00092 + 65 3PY -0.00331 -0.00187 0.00118 -0.00008 -0.00053 + 66 3PZ 0.00293 0.00204 -0.00092 -0.00053 -0.00055 + 26 27 28 29 30 + 26 6PX 0.11234 + 27 6PY 0.00000 0.11234 + 28 6PZ 0.00000 0.00000 0.12814 + 29 7PX 0.05434 0.00000 0.00000 0.02647 + 30 7PY 0.00000 0.05434 0.00000 0.00000 0.02647 + 31 7PZ 0.00000 0.00000 0.06923 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03080 0.00000 0.00000 + 33 8D+1 -0.01588 0.00000 0.00000 -0.00778 0.00000 + 34 8D-1 0.00000 -0.01588 0.00000 0.00000 -0.00778 + 35 8D+2 0.00000 0.02523 0.00000 0.00000 0.01228 + 36 8D-2 0.02523 0.00000 0.00000 0.01228 0.00000 + 37 3 H 1S 0.00000 -0.00122 -0.01883 0.00000 -0.00182 + 38 2S 0.00000 -0.00519 -0.02554 0.00000 -0.00327 + 39 3PX 0.00009 0.00000 0.00000 0.00003 0.00000 + 40 3PY 0.00000 -0.00004 0.00053 0.00000 0.00004 + 41 3PZ 0.00000 0.00038 -0.00176 0.00000 0.00022 + 42 4 H 1S 0.00106 0.00061 -0.01883 0.00158 0.00091 + 43 2S 0.00449 0.00259 -0.02554 0.00283 0.00164 + 44 3PX -0.00001 -0.00006 -0.00046 0.00004 0.00001 + 45 3PY -0.00006 0.00006 -0.00027 0.00001 0.00003 + 46 3PZ -0.00033 -0.00019 -0.00176 -0.00019 -0.00011 + 47 5 H 1S -0.00106 0.00061 -0.01883 -0.00158 0.00091 + 48 2S -0.00449 0.00259 -0.02554 -0.00283 0.00164 + 49 3PX -0.00001 0.00006 0.00046 0.00004 -0.00001 + 50 3PY 0.00006 0.00006 -0.00027 -0.00001 0.00003 + 51 3PZ 0.00033 -0.00019 -0.00176 0.00019 -0.00011 + 52 6 H 1S 0.00000 -0.12056 -0.04454 0.00000 -0.05863 + 53 2S 0.00000 -0.07365 -0.03474 0.00000 -0.03585 + 54 3PX 0.00161 0.00000 0.00000 0.00078 0.00000 + 55 3PY 0.00000 -0.00595 -0.00274 0.00000 -0.00288 + 56 3PZ 0.00000 -0.00291 0.00109 0.00000 -0.00142 + 57 7 H 1S -0.10441 0.06028 -0.04454 -0.05078 0.02932 + 58 2S -0.06378 0.03682 -0.03474 -0.03105 0.01792 + 59 3PX -0.00406 0.00327 -0.00237 -0.00196 0.00159 + 60 3PY 0.00327 -0.00028 0.00137 0.00159 -0.00013 + 61 3PZ -0.00252 0.00146 0.00109 -0.00123 0.00071 + 62 8 H 1S 0.10441 0.06028 -0.04454 0.05078 0.02932 + 63 2S 0.06378 0.03682 -0.03474 0.03105 0.01792 + 64 3PX -0.00406 -0.00327 0.00237 -0.00196 -0.00159 + 65 3PY -0.00327 -0.00028 0.00137 -0.00159 -0.00013 + 66 3PZ 0.00252 0.00146 0.00109 0.00123 0.00071 + 31 32 33 34 35 + 31 7PZ 0.03805 + 32 8D 0 0.01650 0.00753 + 33 8D+1 0.00000 0.00000 0.00253 + 34 8D-1 0.00000 0.00000 0.00000 0.00253 + 35 8D+2 0.00000 0.00000 0.00000 -0.00366 0.00571 + 36 8D-2 0.00000 0.00000 -0.00366 0.00000 0.00000 + 37 3 H 1S -0.01445 -0.00234 0.00000 0.00619 -0.00209 + 38 2S -0.01559 -0.00533 0.00000 0.00441 -0.00228 + 39 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 40 3PY 0.00065 -0.00007 0.00000 -0.00029 0.00008 + 41 3PZ -0.00086 -0.00048 0.00000 -0.00020 0.00013 + 42 4 H 1S -0.01445 -0.00234 -0.00536 -0.00309 0.00104 + 43 2S -0.01559 -0.00533 -0.00382 -0.00221 0.00114 + 44 3PX -0.00056 0.00006 -0.00020 -0.00015 0.00004 + 45 3PY -0.00032 0.00003 -0.00015 -0.00002 0.00002 + 46 3PZ -0.00086 -0.00048 0.00017 0.00010 -0.00007 + 47 5 H 1S -0.01445 -0.00234 0.00536 -0.00309 0.00104 + 48 2S -0.01559 -0.00533 0.00382 -0.00221 0.00114 + 49 3PX 0.00056 -0.00006 -0.00020 0.00015 -0.00004 + 50 3PY -0.00032 0.00003 0.00015 -0.00002 0.00002 + 51 3PZ -0.00086 -0.00048 -0.00017 0.00010 -0.00007 + 52 6 H 1S -0.02251 -0.01037 0.00000 0.01737 -0.02725 + 53 2S -0.01850 -0.00820 0.00000 0.01083 -0.01671 + 54 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 55 3PY -0.00133 -0.00062 0.00000 0.00085 -0.00134 + 56 3PZ 0.00066 0.00028 0.00000 0.00044 -0.00066 + 57 7 H 1S -0.02251 -0.01037 0.01504 -0.00868 0.01362 + 58 2S -0.01850 -0.00820 0.00938 -0.00541 0.00835 + 59 3PX -0.00116 -0.00054 0.00058 -0.00047 0.00074 + 60 3PY 0.00067 0.00031 -0.00047 0.00004 -0.00006 + 61 3PZ 0.00066 0.00028 0.00038 -0.00022 0.00033 + 62 8 H 1S -0.02251 -0.01037 -0.01504 -0.00868 0.01362 + 63 2S -0.01850 -0.00820 -0.00938 -0.00541 0.00835 + 64 3PX 0.00116 0.00054 0.00058 0.00047 -0.00074 + 65 3PY 0.00067 0.00031 0.00047 0.00004 -0.00006 + 66 3PZ 0.00066 0.00028 -0.00038 -0.00022 0.00033 + 36 37 38 39 40 + 36 8D-2 0.00571 + 37 3 H 1S 0.00000 0.17732 + 38 2S 0.00000 0.10088 0.06108 + 39 3PX 0.00000 0.00000 0.00000 0.00002 + 40 3PY 0.00000 -0.01031 -0.00551 0.00000 0.00065 + 41 3PZ 0.00000 -0.00400 -0.00200 0.00000 0.00025 + 42 4 H 1S 0.00181 -0.01774 -0.01857 -0.00150 -0.00072 + 43 2S 0.00197 -0.01857 -0.01233 -0.00092 0.00036 + 44 3PX 0.00006 -0.00012 -0.00077 -0.00006 -0.00012 + 45 3PY 0.00004 0.00166 0.00061 -0.00005 -0.00015 + 46 3PZ -0.00011 0.00073 0.00092 0.00004 0.00001 + 47 5 H 1S -0.00181 -0.01774 -0.01857 0.00150 -0.00072 + 48 2S -0.00197 -0.01857 -0.01233 0.00092 0.00036 + 49 3PX 0.00006 0.00012 0.00077 -0.00006 0.00012 + 50 3PY -0.00004 0.00166 0.00061 0.00005 -0.00015 + 51 3PZ 0.00011 0.00073 0.00092 -0.00004 0.00001 + 52 6 H 1S 0.00000 0.01062 0.01477 0.00000 -0.00040 + 53 2S 0.00000 0.01477 0.01506 0.00000 -0.00064 + 54 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00040 0.00064 0.00000 -0.00002 + 56 3PZ 0.00000 0.00027 0.00011 0.00000 -0.00002 + 57 7 H 1S -0.02360 -0.00024 0.00095 -0.00002 -0.00003 + 58 2S -0.01447 0.00095 0.00223 0.00005 -0.00006 + 59 3PX -0.00091 0.00004 0.00003 0.00000 -0.00001 + 60 3PY 0.00074 0.00000 -0.00007 0.00000 0.00000 + 61 3PZ -0.00057 -0.00056 -0.00058 0.00000 0.00002 + 62 8 H 1S 0.02360 -0.00024 0.00095 0.00002 -0.00003 + 63 2S 0.01447 0.00095 0.00223 -0.00005 -0.00006 + 64 3PX -0.00091 -0.00004 -0.00003 0.00000 0.00001 + 65 3PY -0.00074 0.00000 -0.00007 0.00000 0.00000 + 66 3PZ 0.00057 -0.00056 -0.00058 0.00000 0.00002 + 41 42 43 44 45 + 41 3PZ 0.00013 + 42 4 H 1S 0.00073 0.17732 + 43 2S 0.00092 0.10088 0.06108 + 44 3PX 0.00001 0.00893 0.00477 0.00049 + 45 3PY -0.00004 0.00516 0.00275 0.00027 0.00018 + 46 3PZ 0.00002 -0.00400 -0.00200 -0.00021 -0.00012 + 47 5 H 1S 0.00073 -0.01774 -0.01857 0.00138 -0.00094 + 48 2S 0.00092 -0.01857 -0.01233 0.00015 -0.00097 + 49 3PX -0.00001 -0.00138 -0.00015 -0.00020 -0.00004 + 50 3PY -0.00004 -0.00094 -0.00097 0.00004 -0.00001 + 51 3PZ 0.00002 0.00073 0.00092 -0.00003 0.00002 + 52 6 H 1S -0.00027 -0.00024 0.00095 0.00004 0.00000 + 53 2S -0.00011 0.00095 0.00223 0.00003 0.00007 + 54 3PX 0.00000 -0.00002 0.00005 0.00000 0.00000 + 55 3PY -0.00002 0.00003 0.00006 0.00001 0.00000 + 56 3PZ -0.00005 -0.00056 -0.00058 -0.00002 -0.00001 + 57 7 H 1S 0.00056 -0.00024 0.00095 0.00002 0.00003 + 58 2S 0.00058 0.00095 0.00223 0.00008 -0.00001 + 59 3PX 0.00002 0.00002 0.00008 0.00001 0.00001 + 60 3PY -0.00001 -0.00003 0.00001 -0.00001 0.00000 + 61 3PZ -0.00002 -0.00056 -0.00058 -0.00001 -0.00001 + 62 8 H 1S 0.00056 0.01062 0.01477 0.00035 0.00020 + 63 2S 0.00058 0.01477 0.01506 0.00055 0.00032 + 64 3PX -0.00002 -0.00035 -0.00055 -0.00001 -0.00001 + 65 3PY -0.00001 -0.00020 -0.00032 -0.00001 0.00000 + 66 3PZ -0.00002 0.00027 0.00011 0.00002 0.00001 + 46 47 48 49 50 + 46 3PZ 0.00013 + 47 5 H 1S 0.00073 0.17732 + 48 2S 0.00092 0.10088 0.06108 + 49 3PX 0.00003 -0.00893 -0.00477 0.00049 + 50 3PY 0.00002 0.00516 0.00275 -0.00027 0.00018 + 51 3PZ 0.00002 -0.00400 -0.00200 0.00021 -0.00012 + 52 6 H 1S 0.00056 -0.00024 0.00095 -0.00004 0.00000 + 53 2S 0.00058 0.00095 0.00223 -0.00003 0.00007 + 54 3PX 0.00000 0.00002 -0.00005 0.00000 0.00000 + 55 3PY 0.00002 0.00003 0.00006 -0.00001 0.00000 + 56 3PZ -0.00002 -0.00056 -0.00058 0.00002 -0.00001 + 57 7 H 1S 0.00056 0.01062 0.01477 -0.00035 0.00020 + 58 2S 0.00058 0.01477 0.01506 -0.00055 0.00032 + 59 3PX 0.00001 0.00035 0.00055 -0.00001 0.00001 + 60 3PY -0.00001 -0.00020 -0.00032 0.00001 0.00000 + 61 3PZ -0.00002 0.00027 0.00011 -0.00002 0.00001 + 62 8 H 1S -0.00027 -0.00024 0.00095 -0.00002 0.00003 + 63 2S -0.00011 0.00095 0.00223 -0.00008 -0.00001 + 64 3PX 0.00002 -0.00002 -0.00008 0.00001 -0.00001 + 65 3PY 0.00001 -0.00003 0.00001 0.00001 0.00000 + 66 3PZ -0.00005 -0.00056 -0.00058 0.00001 -0.00001 + 51 52 53 54 55 + 51 3PZ 0.00013 + 52 6 H 1S 0.00056 0.17732 + 53 2S 0.00058 0.10088 0.06108 + 54 3PX 0.00000 0.00000 0.00000 0.00002 + 55 3PY 0.00002 0.01031 0.00551 0.00000 0.00065 + 56 3PZ -0.00002 0.00400 0.00200 0.00000 0.00025 + 57 7 H 1S -0.00027 -0.01774 -0.01857 -0.00150 0.00072 + 58 2S -0.00011 -0.01857 -0.01233 -0.00092 -0.00036 + 59 3PX -0.00002 -0.00012 -0.00077 -0.00006 0.00012 + 60 3PY 0.00001 -0.00166 -0.00061 0.00005 -0.00015 + 61 3PZ -0.00005 -0.00073 -0.00092 -0.00004 0.00001 + 62 8 H 1S 0.00056 -0.01774 -0.01857 0.00150 0.00072 + 63 2S 0.00058 -0.01857 -0.01233 0.00092 -0.00036 + 64 3PX -0.00001 0.00012 0.00077 -0.00006 -0.00012 + 65 3PY -0.00001 -0.00166 -0.00061 -0.00005 -0.00015 + 66 3PZ -0.00002 -0.00073 -0.00092 0.00004 0.00001 + 56 57 58 59 60 + 56 3PZ 0.00013 + 57 7 H 1S -0.00073 0.17732 + 58 2S -0.00092 0.10088 0.06108 + 59 3PX -0.00001 0.00893 0.00477 0.00049 + 60 3PY -0.00004 -0.00516 -0.00275 -0.00027 0.00018 + 61 3PZ 0.00002 0.00400 0.00200 0.00021 -0.00012 + 62 8 H 1S -0.00073 -0.01774 -0.01857 0.00138 0.00094 + 63 2S -0.00092 -0.01857 -0.01233 0.00015 0.00097 + 64 3PX 0.00001 -0.00138 -0.00015 -0.00020 0.00004 + 65 3PY -0.00004 0.00094 0.00097 -0.00004 -0.00001 + 66 3PZ 0.00002 -0.00073 -0.00092 0.00003 0.00002 + 61 62 63 64 65 + 61 3PZ 0.00013 + 62 8 H 1S -0.00073 0.17732 + 63 2S -0.00092 0.10088 0.06108 + 64 3PX -0.00003 -0.00893 -0.00477 0.00049 + 65 3PY 0.00002 -0.00516 -0.00275 0.00027 0.00018 + 66 3PZ 0.00002 0.00400 0.00200 -0.00021 -0.00012 + 66 + 66 3PZ 0.00013 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07486 + 2 2S -0.28926 1.11924 + 3 3S 0.01434 -0.05669 0.17129 + 4 4S 0.02139 -0.08917 0.10883 0.07615 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01421 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00024 -0.00104 0.00264 0.00906 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03450 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00108 0.00480 -0.01019 -0.02798 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03005 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00151 0.00661 -0.00942 -0.01827 0.00000 + 14 8D 0 0.00045 -0.00207 0.00316 0.00691 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01219 + 19 2 Si 1S 0.00043 -0.00164 0.00338 0.00011 0.00000 + 20 2S -0.00164 0.00601 -0.01394 0.00041 0.00000 + 21 3S 0.00338 -0.01394 0.02181 0.01350 0.00000 + 22 4S 0.00011 0.00041 0.01350 0.01181 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00111 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ -0.00345 0.01439 -0.02584 -0.02860 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00220 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00761 -0.03124 0.05740 0.05873 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00239 -0.00952 0.02442 0.02776 0.00000 + 32 8D 0 0.00247 -0.01011 0.01791 0.01652 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00247 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00037 + 37 3 H 1S 0.00972 -0.03952 0.06970 0.03677 0.00000 + 38 2S 0.00143 -0.00536 0.01843 0.00543 0.00000 + 39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00076 + 40 3PY -0.00090 0.00384 -0.00662 -0.00374 0.00000 + 41 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00000 + 42 4 H 1S 0.00972 -0.03952 0.06970 0.03677 0.04894 + 43 2S 0.00143 -0.00536 0.01843 0.00543 0.02911 + 44 3PX 0.00078 -0.00332 0.00573 0.00324 0.00127 + 45 3PY 0.00045 -0.00192 0.00331 0.00187 0.00118 + 46 3PZ -0.00039 0.00164 -0.00293 -0.00204 -0.00092 + 47 5 H 1S 0.00972 -0.03952 0.06970 0.03677 -0.04894 + 48 2S 0.00143 -0.00536 0.01843 0.00543 -0.02911 + 49 3PX -0.00078 0.00332 -0.00573 -0.00324 0.00127 + 50 3PY 0.00045 -0.00192 0.00331 0.00187 -0.00118 + 51 3PZ -0.00039 0.00164 -0.00293 -0.00204 0.00092 + 52 6 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00000 + 53 2S -0.00134 0.00550 -0.01056 -0.01320 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 55 3PY -0.00003 0.00013 -0.00029 -0.00077 0.00000 + 56 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00000 + 57 7 H 1S -0.00130 0.00536 -0.01091 -0.01587 -0.00022 + 58 2S -0.00134 0.00550 -0.01056 -0.01320 -0.00194 + 59 3PX -0.00003 0.00011 -0.00025 -0.00067 0.00002 + 60 3PY 0.00002 -0.00007 0.00014 0.00039 -0.00005 + 61 3PZ 0.00013 -0.00053 0.00085 0.00069 -0.00023 + 62 8 H 1S -0.00130 0.00536 -0.01091 -0.01587 0.00022 + 63 2S -0.00134 0.00550 -0.01056 -0.01320 0.00194 + 64 3PX 0.00003 -0.00011 0.00025 0.00067 0.00002 + 65 3PY 0.00002 -0.00007 0.00014 0.00039 0.00005 + 66 3PZ 0.00013 -0.00053 0.00085 0.00069 0.00023 + 6 7 8 9 10 + 6 5PY 1.01421 + 7 5PZ 0.00000 1.01479 + 8 6PX 0.00000 0.00000 0.11234 + 9 6PY -0.03450 0.00000 0.00000 0.11234 + 10 6PZ 0.00000 -0.03819 0.00000 0.00000 0.12814 + 11 7PX 0.00000 0.00000 0.05434 0.00000 0.00000 + 12 7PY -0.03005 0.00000 0.00000 0.05434 0.00000 + 13 7PZ 0.00000 -0.03387 0.00000 0.00000 0.06923 + 14 8D 0 0.00000 0.01303 0.00000 0.00000 -0.03080 + 15 8D+1 0.00000 0.00000 0.01588 0.00000 0.00000 + 16 8D-1 -0.00773 0.00000 0.00000 0.01588 0.00000 + 17 8D+2 0.01219 0.00000 0.00000 -0.02523 0.00000 + 18 8D-2 0.00000 0.00000 -0.02523 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00345 0.00000 0.00000 -0.00761 + 20 2S 0.00000 -0.01439 0.00000 0.00000 0.03124 + 21 3S 0.00000 0.02584 0.00000 0.00000 -0.05740 + 22 4S 0.00000 0.02860 0.00000 0.00000 -0.05873 + 23 5PX 0.00000 0.00000 -0.00220 0.00000 0.00000 + 24 5PY 0.00111 0.00000 0.00000 -0.00220 0.00000 + 25 5PZ 0.00000 -0.02192 0.00000 0.00000 0.05049 + 26 6PX 0.00000 0.00000 0.00397 0.00000 0.00000 + 27 6PY -0.00220 0.00000 0.00000 0.00397 0.00000 + 28 6PZ 0.00000 0.05049 0.00000 0.00000 -0.11269 + 29 7PX 0.00000 0.00000 0.00080 0.00000 0.00000 + 30 7PY 0.00021 0.00000 0.00000 0.00080 0.00000 + 31 7PZ 0.00000 0.02927 0.00000 0.00000 -0.06455 + 32 8D 0 0.00000 0.01222 0.00000 0.00000 -0.02606 + 33 8D+1 0.00000 0.00000 0.00501 0.00000 0.00000 + 34 8D-1 -0.00247 0.00000 0.00000 0.00501 0.00000 + 35 8D+2 0.00037 0.00000 0.00000 -0.00078 0.00000 + 36 8D-2 0.00000 0.00000 -0.00078 0.00000 0.00000 + 37 3 H 1S -0.05651 -0.02079 0.00000 0.12056 0.04454 + 38 2S -0.03361 -0.01535 0.00000 0.07365 0.03474 + 39 3PX 0.00000 0.00000 0.00161 0.00000 0.00000 + 40 3PY 0.00195 0.00106 0.00000 -0.00595 -0.00274 + 41 3PZ 0.00106 -0.00055 0.00000 -0.00291 0.00109 + 42 4 H 1S 0.02825 -0.02079 -0.10441 -0.06028 0.04454 + 43 2S 0.01681 -0.01535 -0.06378 -0.03682 0.03474 + 44 3PX 0.00118 -0.00092 -0.00406 -0.00327 0.00237 + 45 3PY -0.00008 -0.00053 -0.00327 -0.00028 0.00137 + 46 3PZ -0.00053 -0.00055 0.00252 0.00146 0.00109 + 47 5 H 1S 0.02825 -0.02079 0.10441 -0.06028 0.04454 + 48 2S 0.01681 -0.01535 0.06378 -0.03682 0.03474 + 49 3PX -0.00118 0.00092 -0.00406 0.00327 -0.00237 + 50 3PY -0.00008 -0.00053 0.00327 -0.00028 0.00137 + 51 3PZ -0.00053 -0.00055 -0.00252 0.00146 0.00109 + 52 6 H 1S -0.00025 -0.00789 0.00000 0.00122 0.01883 + 53 2S -0.00223 -0.01179 0.00000 0.00519 0.02554 + 54 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 55 3PY 0.00005 -0.00018 0.00000 -0.00004 0.00053 + 56 3PZ -0.00027 0.00075 0.00000 0.00038 -0.00176 + 57 7 H 1S 0.00013 -0.00789 0.00106 -0.00061 0.01883 + 58 2S 0.00112 -0.01179 0.00449 -0.00259 0.02554 + 59 3PX -0.00005 -0.00015 -0.00001 0.00006 0.00046 + 60 3PY -0.00004 0.00009 0.00006 0.00006 -0.00027 + 61 3PZ 0.00013 0.00075 0.00033 -0.00019 -0.00176 + 62 8 H 1S 0.00013 -0.00789 -0.00106 -0.00061 0.01883 + 63 2S 0.00112 -0.01179 -0.00449 -0.00259 0.02554 + 64 3PX 0.00005 0.00015 -0.00001 -0.00006 -0.00046 + 65 3PY -0.00004 0.00009 -0.00006 0.00006 -0.00027 + 66 3PZ 0.00013 0.00075 -0.00033 -0.00019 -0.00176 + 11 12 13 14 15 + 11 7PX 0.02647 + 12 7PY 0.00000 0.02647 + 13 7PZ 0.00000 0.00000 0.03805 + 14 8D 0 0.00000 0.00000 -0.01650 0.00753 + 15 8D+1 0.00778 0.00000 0.00000 0.00000 0.00253 + 16 8D-1 0.00000 0.00778 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01228 0.00000 0.00000 0.00000 + 18 8D-2 -0.01228 0.00000 0.00000 0.00000 -0.00366 + 19 2 Si 1S 0.00000 0.00000 -0.00239 0.00247 0.00000 + 20 2S 0.00000 0.00000 0.00952 -0.01011 0.00000 + 21 3S 0.00000 0.00000 -0.02442 0.01791 0.00000 + 22 4S 0.00000 0.00000 -0.02776 0.01652 0.00000 + 23 5PX 0.00021 0.00000 0.00000 0.00000 0.00247 + 24 5PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.02927 -0.01222 0.00000 + 26 6PX 0.00080 0.00000 0.00000 0.00000 -0.00501 + 27 6PY 0.00000 0.00080 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 -0.06455 0.02606 0.00000 + 29 7PX -0.00018 0.00000 0.00000 0.00000 -0.00260 + 30 7PY 0.00000 -0.00018 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 -0.03654 0.01503 0.00000 + 32 8D 0 0.00000 0.00000 -0.01503 0.00606 0.00000 + 33 8D+1 0.00260 0.00000 0.00000 0.00000 0.00151 + 34 8D-1 0.00000 0.00260 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 -0.00064 0.00000 0.00000 0.00000 + 36 8D-2 -0.00064 0.00000 0.00000 0.00000 -0.00137 + 37 3 H 1S 0.00000 0.05863 0.02251 -0.01037 0.00000 + 38 2S 0.00000 0.03585 0.01850 -0.00820 0.00000 + 39 3PX 0.00078 0.00000 0.00000 0.00000 0.00023 + 40 3PY 0.00000 -0.00288 -0.00133 0.00062 0.00000 + 41 3PZ 0.00000 -0.00142 0.00066 -0.00028 0.00000 + 42 4 H 1S -0.05078 -0.02932 0.02251 -0.01037 -0.01504 + 43 2S -0.03105 -0.01792 0.01850 -0.00820 -0.00938 + 44 3PX -0.00196 -0.00159 0.00116 -0.00054 -0.00058 + 45 3PY -0.00159 -0.00013 0.00067 -0.00031 -0.00047 + 46 3PZ 0.00123 0.00071 0.00066 -0.00028 0.00038 + 47 5 H 1S 0.05078 -0.02932 0.02251 -0.01037 0.01504 + 48 2S 0.03105 -0.01792 0.01850 -0.00820 0.00938 + 49 3PX -0.00196 0.00159 -0.00116 0.00054 -0.00058 + 50 3PY 0.00159 -0.00013 0.00067 -0.00031 0.00047 + 51 3PZ -0.00123 0.00071 0.00066 -0.00028 -0.00038 + 52 6 H 1S 0.00000 0.00182 0.01445 -0.00234 0.00000 + 53 2S 0.00000 0.00327 0.01559 -0.00533 0.00000 + 54 3PX 0.00003 0.00000 0.00000 0.00000 -0.00007 + 55 3PY 0.00000 0.00004 0.00065 0.00007 0.00000 + 56 3PZ 0.00000 0.00022 -0.00086 0.00048 0.00000 + 57 7 H 1S 0.00158 -0.00091 0.01445 -0.00234 0.00536 + 58 2S 0.00283 -0.00164 0.01559 -0.00533 0.00382 + 59 3PX 0.00004 -0.00001 0.00056 0.00006 0.00020 + 60 3PY -0.00001 0.00003 -0.00032 -0.00003 -0.00015 + 61 3PZ 0.00019 -0.00011 -0.00086 0.00048 0.00017 + 62 8 H 1S -0.00158 -0.00091 0.01445 -0.00234 -0.00536 + 63 2S -0.00283 -0.00164 0.01559 -0.00533 -0.00382 + 64 3PX 0.00004 0.00001 -0.00056 -0.00006 0.00020 + 65 3PY 0.00001 0.00003 -0.00032 -0.00003 0.00015 + 66 3PZ -0.00019 -0.00011 -0.00086 0.00048 -0.00017 + 16 17 18 19 20 + 16 8D-1 0.00253 + 17 8D+2 -0.00366 0.00571 + 18 8D-2 0.00000 0.00000 0.00571 + 19 2 Si 1S 0.00000 0.00000 0.00000 1.07486 + 20 2S 0.00000 0.00000 0.00000 -0.28926 1.11924 + 21 3S 0.00000 0.00000 0.00000 0.01434 -0.05669 + 22 4S 0.00000 0.00000 0.00000 0.02139 -0.08917 + 23 5PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 24 5PY 0.00247 -0.00037 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 -0.00024 0.00104 + 26 6PX 0.00000 0.00000 0.00078 0.00000 0.00000 + 27 6PY -0.00501 0.00078 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00108 -0.00480 + 29 7PX 0.00000 0.00000 0.00064 0.00000 0.00000 + 30 7PY -0.00260 0.00064 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00151 -0.00661 + 32 8D 0 0.00000 0.00000 0.00000 0.00045 -0.00207 + 33 8D+1 0.00000 0.00000 -0.00137 0.00000 0.00000 + 34 8D-1 0.00151 -0.00137 0.00000 0.00000 0.00000 + 35 8D+2 -0.00137 0.00056 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00056 0.00000 0.00000 + 37 3 H 1S 0.01737 -0.02725 0.00000 -0.00130 0.00536 + 38 2S 0.01083 -0.01671 0.00000 -0.00134 0.00550 + 39 3PX 0.00000 0.00000 -0.00036 0.00000 0.00000 + 40 3PY -0.00085 0.00134 0.00000 0.00003 -0.00013 + 41 3PZ -0.00044 0.00066 0.00000 -0.00013 0.00053 + 42 4 H 1S -0.00868 0.01362 0.02360 -0.00130 0.00536 + 43 2S -0.00541 0.00835 0.01447 -0.00134 0.00550 + 44 3PX -0.00047 0.00074 0.00091 -0.00003 0.00011 + 45 3PY -0.00004 0.00006 0.00074 -0.00002 0.00007 + 46 3PZ 0.00022 -0.00033 -0.00057 -0.00013 0.00053 + 47 5 H 1S -0.00868 0.01362 -0.02360 -0.00130 0.00536 + 48 2S -0.00541 0.00835 -0.01447 -0.00134 0.00550 + 49 3PX 0.00047 -0.00074 0.00091 0.00003 -0.00011 + 50 3PY -0.00004 0.00006 -0.00074 -0.00002 0.00007 + 51 3PZ 0.00022 -0.00033 0.00057 -0.00013 0.00053 + 52 6 H 1S 0.00619 -0.00209 0.00000 0.00972 -0.03952 + 53 2S 0.00441 -0.00228 0.00000 0.00143 -0.00536 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00029 -0.00008 0.00000 0.00090 -0.00384 + 56 3PZ 0.00020 -0.00013 0.00000 0.00039 -0.00164 + 57 7 H 1S -0.00309 0.00104 -0.00181 0.00972 -0.03952 + 58 2S -0.00221 0.00114 -0.00197 0.00143 -0.00536 + 59 3PX -0.00015 0.00004 -0.00006 0.00078 -0.00332 + 60 3PY 0.00002 -0.00002 0.00004 -0.00045 0.00192 + 61 3PZ -0.00010 0.00007 -0.00011 0.00039 -0.00164 + 62 8 H 1S -0.00309 0.00104 0.00181 0.00972 -0.03952 + 63 2S -0.00221 0.00114 0.00197 0.00143 -0.00536 + 64 3PX 0.00015 -0.00004 -0.00006 -0.00078 0.00332 + 65 3PY 0.00002 -0.00002 -0.00004 -0.00045 0.00192 + 66 3PZ -0.00010 0.00007 0.00011 0.00039 -0.00164 + 21 22 23 24 25 + 21 3S 0.17129 + 22 4S 0.10883 0.07615 + 23 5PX 0.00000 0.00000 1.01421 + 24 5PY 0.00000 0.00000 0.00000 1.01421 + 25 5PZ -0.00264 -0.00906 0.00000 0.00000 1.01479 + 26 6PX 0.00000 0.00000 -0.03450 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.03450 0.00000 + 28 6PZ 0.01019 0.02798 0.00000 0.00000 -0.03819 + 29 7PX 0.00000 0.00000 -0.03005 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.03005 0.00000 + 31 7PZ 0.00942 0.01827 0.00000 0.00000 -0.03387 + 32 8D 0 0.00316 0.00691 0.00000 0.00000 -0.01303 + 33 8D+1 0.00000 0.00000 0.00773 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00773 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 -0.01219 0.00000 + 36 8D-2 0.00000 0.00000 -0.01219 0.00000 0.00000 + 37 3 H 1S -0.01091 -0.01587 0.00000 0.00025 0.00789 + 38 2S -0.01056 -0.01320 0.00000 0.00223 0.01179 + 39 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 40 3PY 0.00029 0.00077 0.00000 0.00005 -0.00018 + 41 3PZ -0.00085 -0.00069 0.00000 -0.00027 0.00075 + 42 4 H 1S -0.01091 -0.01587 -0.00022 -0.00013 0.00789 + 43 2S -0.01056 -0.01320 -0.00194 -0.00112 0.01179 + 44 3PX -0.00025 -0.00067 0.00002 0.00005 0.00015 + 45 3PY -0.00014 -0.00039 0.00005 -0.00004 0.00009 + 46 3PZ -0.00085 -0.00069 0.00023 0.00013 0.00075 + 47 5 H 1S -0.01091 -0.01587 0.00022 -0.00013 0.00789 + 48 2S -0.01056 -0.01320 0.00194 -0.00112 0.01179 + 49 3PX 0.00025 0.00067 0.00002 -0.00005 -0.00015 + 50 3PY -0.00014 -0.00039 -0.00005 -0.00004 0.00009 + 51 3PZ -0.00085 -0.00069 -0.00023 0.00013 0.00075 + 52 6 H 1S 0.06970 0.03677 0.00000 0.05651 0.02079 + 53 2S 0.01843 0.00543 0.00000 0.03361 0.01535 + 54 3PX 0.00000 0.00000 -0.00076 0.00000 0.00000 + 55 3PY 0.00662 0.00374 0.00000 0.00195 0.00106 + 56 3PZ 0.00293 0.00204 0.00000 0.00106 -0.00055 + 57 7 H 1S 0.06970 0.03677 0.04894 -0.02825 0.02079 + 58 2S 0.01843 0.00543 0.02911 -0.01681 0.01535 + 59 3PX 0.00573 0.00324 0.00127 -0.00118 0.00092 + 60 3PY -0.00331 -0.00187 -0.00118 -0.00008 -0.00053 + 61 3PZ 0.00293 0.00204 0.00092 -0.00053 -0.00055 + 62 8 H 1S 0.06970 0.03677 -0.04894 -0.02825 0.02079 + 63 2S 0.01843 0.00543 -0.02911 -0.01681 0.01535 + 64 3PX -0.00573 -0.00324 0.00127 0.00118 -0.00092 + 65 3PY -0.00331 -0.00187 0.00118 -0.00008 -0.00053 + 66 3PZ 0.00293 0.00204 -0.00092 -0.00053 -0.00055 + 26 27 28 29 30 + 26 6PX 0.11234 + 27 6PY 0.00000 0.11234 + 28 6PZ 0.00000 0.00000 0.12814 + 29 7PX 0.05434 0.00000 0.00000 0.02647 + 30 7PY 0.00000 0.05434 0.00000 0.00000 0.02647 + 31 7PZ 0.00000 0.00000 0.06923 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.03080 0.00000 0.00000 + 33 8D+1 -0.01588 0.00000 0.00000 -0.00778 0.00000 + 34 8D-1 0.00000 -0.01588 0.00000 0.00000 -0.00778 + 35 8D+2 0.00000 0.02523 0.00000 0.00000 0.01228 + 36 8D-2 0.02523 0.00000 0.00000 0.01228 0.00000 + 37 3 H 1S 0.00000 -0.00122 -0.01883 0.00000 -0.00182 + 38 2S 0.00000 -0.00519 -0.02554 0.00000 -0.00327 + 39 3PX 0.00009 0.00000 0.00000 0.00003 0.00000 + 40 3PY 0.00000 -0.00004 0.00053 0.00000 0.00004 + 41 3PZ 0.00000 0.00038 -0.00176 0.00000 0.00022 + 42 4 H 1S 0.00106 0.00061 -0.01883 0.00158 0.00091 + 43 2S 0.00449 0.00259 -0.02554 0.00283 0.00164 + 44 3PX -0.00001 -0.00006 -0.00046 0.00004 0.00001 + 45 3PY -0.00006 0.00006 -0.00027 0.00001 0.00003 + 46 3PZ -0.00033 -0.00019 -0.00176 -0.00019 -0.00011 + 47 5 H 1S -0.00106 0.00061 -0.01883 -0.00158 0.00091 + 48 2S -0.00449 0.00259 -0.02554 -0.00283 0.00164 + 49 3PX -0.00001 0.00006 0.00046 0.00004 -0.00001 + 50 3PY 0.00006 0.00006 -0.00027 -0.00001 0.00003 + 51 3PZ 0.00033 -0.00019 -0.00176 0.00019 -0.00011 + 52 6 H 1S 0.00000 -0.12056 -0.04454 0.00000 -0.05863 + 53 2S 0.00000 -0.07365 -0.03474 0.00000 -0.03585 + 54 3PX 0.00161 0.00000 0.00000 0.00078 0.00000 + 55 3PY 0.00000 -0.00595 -0.00274 0.00000 -0.00288 + 56 3PZ 0.00000 -0.00291 0.00109 0.00000 -0.00142 + 57 7 H 1S -0.10441 0.06028 -0.04454 -0.05078 0.02932 + 58 2S -0.06378 0.03682 -0.03474 -0.03105 0.01792 + 59 3PX -0.00406 0.00327 -0.00237 -0.00196 0.00159 + 60 3PY 0.00327 -0.00028 0.00137 0.00159 -0.00013 + 61 3PZ -0.00252 0.00146 0.00109 -0.00123 0.00071 + 62 8 H 1S 0.10441 0.06028 -0.04454 0.05078 0.02932 + 63 2S 0.06378 0.03682 -0.03474 0.03105 0.01792 + 64 3PX -0.00406 -0.00327 0.00237 -0.00196 -0.00159 + 65 3PY -0.00327 -0.00028 0.00137 -0.00159 -0.00013 + 66 3PZ 0.00252 0.00146 0.00109 0.00123 0.00071 + 31 32 33 34 35 + 31 7PZ 0.03805 + 32 8D 0 0.01650 0.00753 + 33 8D+1 0.00000 0.00000 0.00253 + 34 8D-1 0.00000 0.00000 0.00000 0.00253 + 35 8D+2 0.00000 0.00000 0.00000 -0.00366 0.00571 + 36 8D-2 0.00000 0.00000 -0.00366 0.00000 0.00000 + 37 3 H 1S -0.01445 -0.00234 0.00000 0.00619 -0.00209 + 38 2S -0.01559 -0.00533 0.00000 0.00441 -0.00228 + 39 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 + 40 3PY 0.00065 -0.00007 0.00000 -0.00029 0.00008 + 41 3PZ -0.00086 -0.00048 0.00000 -0.00020 0.00013 + 42 4 H 1S -0.01445 -0.00234 -0.00536 -0.00309 0.00104 + 43 2S -0.01559 -0.00533 -0.00382 -0.00221 0.00114 + 44 3PX -0.00056 0.00006 -0.00020 -0.00015 0.00004 + 45 3PY -0.00032 0.00003 -0.00015 -0.00002 0.00002 + 46 3PZ -0.00086 -0.00048 0.00017 0.00010 -0.00007 + 47 5 H 1S -0.01445 -0.00234 0.00536 -0.00309 0.00104 + 48 2S -0.01559 -0.00533 0.00382 -0.00221 0.00114 + 49 3PX 0.00056 -0.00006 -0.00020 0.00015 -0.00004 + 50 3PY -0.00032 0.00003 0.00015 -0.00002 0.00002 + 51 3PZ -0.00086 -0.00048 -0.00017 0.00010 -0.00007 + 52 6 H 1S -0.02251 -0.01037 0.00000 0.01737 -0.02725 + 53 2S -0.01850 -0.00820 0.00000 0.01083 -0.01671 + 54 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 55 3PY -0.00133 -0.00062 0.00000 0.00085 -0.00134 + 56 3PZ 0.00066 0.00028 0.00000 0.00044 -0.00066 + 57 7 H 1S -0.02251 -0.01037 0.01504 -0.00868 0.01362 + 58 2S -0.01850 -0.00820 0.00938 -0.00541 0.00835 + 59 3PX -0.00116 -0.00054 0.00058 -0.00047 0.00074 + 60 3PY 0.00067 0.00031 -0.00047 0.00004 -0.00006 + 61 3PZ 0.00066 0.00028 0.00038 -0.00022 0.00033 + 62 8 H 1S -0.02251 -0.01037 -0.01504 -0.00868 0.01362 + 63 2S -0.01850 -0.00820 -0.00938 -0.00541 0.00835 + 64 3PX 0.00116 0.00054 0.00058 0.00047 -0.00074 + 65 3PY 0.00067 0.00031 0.00047 0.00004 -0.00006 + 66 3PZ 0.00066 0.00028 -0.00038 -0.00022 0.00033 + 36 37 38 39 40 + 36 8D-2 0.00571 + 37 3 H 1S 0.00000 0.17732 + 38 2S 0.00000 0.10088 0.06108 + 39 3PX 0.00000 0.00000 0.00000 0.00002 + 40 3PY 0.00000 -0.01031 -0.00551 0.00000 0.00065 + 41 3PZ 0.00000 -0.00400 -0.00200 0.00000 0.00025 + 42 4 H 1S 0.00181 -0.01774 -0.01857 -0.00150 -0.00072 + 43 2S 0.00197 -0.01857 -0.01233 -0.00092 0.00036 + 44 3PX 0.00006 -0.00012 -0.00077 -0.00006 -0.00012 + 45 3PY 0.00004 0.00166 0.00061 -0.00005 -0.00015 + 46 3PZ -0.00011 0.00073 0.00092 0.00004 0.00001 + 47 5 H 1S -0.00181 -0.01774 -0.01857 0.00150 -0.00072 + 48 2S -0.00197 -0.01857 -0.01233 0.00092 0.00036 + 49 3PX 0.00006 0.00012 0.00077 -0.00006 0.00012 + 50 3PY -0.00004 0.00166 0.00061 0.00005 -0.00015 + 51 3PZ 0.00011 0.00073 0.00092 -0.00004 0.00001 + 52 6 H 1S 0.00000 0.01062 0.01477 0.00000 -0.00040 + 53 2S 0.00000 0.01477 0.01506 0.00000 -0.00064 + 54 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00040 0.00064 0.00000 -0.00002 + 56 3PZ 0.00000 0.00027 0.00011 0.00000 -0.00002 + 57 7 H 1S -0.02360 -0.00024 0.00095 -0.00002 -0.00003 + 58 2S -0.01447 0.00095 0.00223 0.00005 -0.00006 + 59 3PX -0.00091 0.00004 0.00003 0.00000 -0.00001 + 60 3PY 0.00074 0.00000 -0.00007 0.00000 0.00000 + 61 3PZ -0.00057 -0.00056 -0.00058 0.00000 0.00002 + 62 8 H 1S 0.02360 -0.00024 0.00095 0.00002 -0.00003 + 63 2S 0.01447 0.00095 0.00223 -0.00005 -0.00006 + 64 3PX -0.00091 -0.00004 -0.00003 0.00000 0.00001 + 65 3PY -0.00074 0.00000 -0.00007 0.00000 0.00000 + 66 3PZ 0.00057 -0.00056 -0.00058 0.00000 0.00002 + 41 42 43 44 45 + 41 3PZ 0.00013 + 42 4 H 1S 0.00073 0.17732 + 43 2S 0.00092 0.10088 0.06108 + 44 3PX 0.00001 0.00893 0.00477 0.00049 + 45 3PY -0.00004 0.00516 0.00275 0.00027 0.00018 + 46 3PZ 0.00002 -0.00400 -0.00200 -0.00021 -0.00012 + 47 5 H 1S 0.00073 -0.01774 -0.01857 0.00138 -0.00094 + 48 2S 0.00092 -0.01857 -0.01233 0.00015 -0.00097 + 49 3PX -0.00001 -0.00138 -0.00015 -0.00020 -0.00004 + 50 3PY -0.00004 -0.00094 -0.00097 0.00004 -0.00001 + 51 3PZ 0.00002 0.00073 0.00092 -0.00003 0.00002 + 52 6 H 1S -0.00027 -0.00024 0.00095 0.00004 0.00000 + 53 2S -0.00011 0.00095 0.00223 0.00003 0.00007 + 54 3PX 0.00000 -0.00002 0.00005 0.00000 0.00000 + 55 3PY -0.00002 0.00003 0.00006 0.00001 0.00000 + 56 3PZ -0.00005 -0.00056 -0.00058 -0.00002 -0.00001 + 57 7 H 1S 0.00056 -0.00024 0.00095 0.00002 0.00003 + 58 2S 0.00058 0.00095 0.00223 0.00008 -0.00001 + 59 3PX 0.00002 0.00002 0.00008 0.00001 0.00001 + 60 3PY -0.00001 -0.00003 0.00001 -0.00001 0.00000 + 61 3PZ -0.00002 -0.00056 -0.00058 -0.00001 -0.00001 + 62 8 H 1S 0.00056 0.01062 0.01477 0.00035 0.00020 + 63 2S 0.00058 0.01477 0.01506 0.00055 0.00032 + 64 3PX -0.00002 -0.00035 -0.00055 -0.00001 -0.00001 + 65 3PY -0.00001 -0.00020 -0.00032 -0.00001 0.00000 + 66 3PZ -0.00002 0.00027 0.00011 0.00002 0.00001 + 46 47 48 49 50 + 46 3PZ 0.00013 + 47 5 H 1S 0.00073 0.17732 + 48 2S 0.00092 0.10088 0.06108 + 49 3PX 0.00003 -0.00893 -0.00477 0.00049 + 50 3PY 0.00002 0.00516 0.00275 -0.00027 0.00018 + 51 3PZ 0.00002 -0.00400 -0.00200 0.00021 -0.00012 + 52 6 H 1S 0.00056 -0.00024 0.00095 -0.00004 0.00000 + 53 2S 0.00058 0.00095 0.00223 -0.00003 0.00007 + 54 3PX 0.00000 0.00002 -0.00005 0.00000 0.00000 + 55 3PY 0.00002 0.00003 0.00006 -0.00001 0.00000 + 56 3PZ -0.00002 -0.00056 -0.00058 0.00002 -0.00001 + 57 7 H 1S 0.00056 0.01062 0.01477 -0.00035 0.00020 + 58 2S 0.00058 0.01477 0.01506 -0.00055 0.00032 + 59 3PX 0.00001 0.00035 0.00055 -0.00001 0.00001 + 60 3PY -0.00001 -0.00020 -0.00032 0.00001 0.00000 + 61 3PZ -0.00002 0.00027 0.00011 -0.00002 0.00001 + 62 8 H 1S -0.00027 -0.00024 0.00095 -0.00002 0.00003 + 63 2S -0.00011 0.00095 0.00223 -0.00008 -0.00001 + 64 3PX 0.00002 -0.00002 -0.00008 0.00001 -0.00001 + 65 3PY 0.00001 -0.00003 0.00001 0.00001 0.00000 + 66 3PZ -0.00005 -0.00056 -0.00058 0.00001 -0.00001 + 51 52 53 54 55 + 51 3PZ 0.00013 + 52 6 H 1S 0.00056 0.17732 + 53 2S 0.00058 0.10088 0.06108 + 54 3PX 0.00000 0.00000 0.00000 0.00002 + 55 3PY 0.00002 0.01031 0.00551 0.00000 0.00065 + 56 3PZ -0.00002 0.00400 0.00200 0.00000 0.00025 + 57 7 H 1S -0.00027 -0.01774 -0.01857 -0.00150 0.00072 + 58 2S -0.00011 -0.01857 -0.01233 -0.00092 -0.00036 + 59 3PX -0.00002 -0.00012 -0.00077 -0.00006 0.00012 + 60 3PY 0.00001 -0.00166 -0.00061 0.00005 -0.00015 + 61 3PZ -0.00005 -0.00073 -0.00092 -0.00004 0.00001 + 62 8 H 1S 0.00056 -0.01774 -0.01857 0.00150 0.00072 + 63 2S 0.00058 -0.01857 -0.01233 0.00092 -0.00036 + 64 3PX -0.00001 0.00012 0.00077 -0.00006 -0.00012 + 65 3PY -0.00001 -0.00166 -0.00061 -0.00005 -0.00015 + 66 3PZ -0.00002 -0.00073 -0.00092 0.00004 0.00001 + 56 57 58 59 60 + 56 3PZ 0.00013 + 57 7 H 1S -0.00073 0.17732 + 58 2S -0.00092 0.10088 0.06108 + 59 3PX -0.00001 0.00893 0.00477 0.00049 + 60 3PY -0.00004 -0.00516 -0.00275 -0.00027 0.00018 + 61 3PZ 0.00002 0.00400 0.00200 0.00021 -0.00012 + 62 8 H 1S -0.00073 -0.01774 -0.01857 0.00138 0.00094 + 63 2S -0.00092 -0.01857 -0.01233 0.00015 0.00097 + 64 3PX 0.00001 -0.00138 -0.00015 -0.00020 0.00004 + 65 3PY -0.00004 0.00094 0.00097 -0.00004 -0.00001 + 66 3PZ 0.00002 -0.00073 -0.00092 0.00003 0.00002 + 61 62 63 64 65 + 61 3PZ 0.00013 + 62 8 H 1S -0.00073 0.17732 + 63 2S -0.00092 0.10088 0.06108 + 64 3PX -0.00003 -0.00893 -0.00477 0.00049 + 65 3PY 0.00002 -0.00516 -0.00275 0.00027 0.00018 + 66 3PZ 0.00002 0.00400 0.00200 -0.00021 -0.00012 + 66 + 66 3PZ 0.00013 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.14972 + 2 2S -0.15080 2.23848 + 3 3S -0.00083 -0.02100 0.34258 + 4 4S 0.00153 -0.04733 0.18573 0.15230 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02842 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02025 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00484 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 -0.00021 0.00004 0.00000 + 21 3S 0.00000 -0.00021 0.00463 0.00633 0.00000 + 22 4S 0.00000 0.00004 0.00633 0.00946 0.00000 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00043 -0.00117 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00002 -0.00089 0.01878 0.02581 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00008 -0.00234 0.02245 0.03080 0.00000 + 32 8D 0 0.00002 -0.00089 0.00815 0.00540 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00006 -0.00259 0.03644 0.02386 0.00000 + 38 2S 0.00005 -0.00139 0.01827 0.00708 0.00000 + 39 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 + 40 3PY 0.00001 -0.00033 0.00306 0.00100 0.00000 + 41 3PZ 0.00000 -0.00005 0.00051 0.00020 0.00000 + 42 4 H 1S 0.00006 -0.00259 0.03644 0.02386 -0.00294 + 43 2S 0.00005 -0.00139 0.01827 0.00708 -0.00219 + 44 3PX 0.00000 -0.00025 0.00229 0.00075 -0.00010 + 45 3PY 0.00000 -0.00008 0.00076 0.00025 -0.00007 + 46 3PZ 0.00000 -0.00005 0.00051 0.00020 -0.00004 + 47 5 H 1S 0.00006 -0.00259 0.03644 0.02386 -0.00294 + 48 2S 0.00005 -0.00139 0.01827 0.00708 -0.00219 + 49 3PX 0.00000 -0.00025 0.00229 0.00075 -0.00010 + 50 3PY 0.00000 -0.00008 0.00076 0.00025 -0.00007 + 51 3PZ 0.00000 -0.00005 0.00051 0.00020 -0.00004 + 52 6 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000 + 53 2S 0.00000 0.00005 -0.00107 -0.00383 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 56 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 57 7 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000 + 58 2S 0.00000 0.00005 -0.00107 -0.00383 0.00001 + 59 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 62 8 H 1S 0.00000 0.00000 -0.00006 -0.00113 0.00000 + 63 2S 0.00000 0.00005 -0.00107 -0.00383 0.00001 + 64 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 + 6 7 8 9 10 + 6 5PY 2.02842 + 7 5PZ 0.00000 2.02958 + 8 6PX 0.00000 0.00000 0.22468 + 9 6PY -0.02025 0.00000 0.00000 0.22468 + 10 6PZ 0.00000 -0.02242 0.00000 0.00000 0.25629 + 11 7PX 0.00000 0.00000 0.06902 0.00000 0.00000 + 12 7PY -0.00484 0.00000 0.00000 0.06902 0.00000 + 13 7PZ 0.00000 -0.00546 0.00000 0.00000 0.08793 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00089 + 21 3S 0.00000 -0.00043 0.00000 0.00000 0.01878 + 22 4S 0.00000 -0.00117 0.00000 0.00000 0.02581 + 23 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00166 + 26 6PX 0.00000 0.00000 0.00040 0.00000 0.00000 + 27 6PY -0.00001 0.00000 0.00000 0.00040 0.00000 + 28 6PZ 0.00000 -0.00166 0.00000 0.00000 0.05577 + 29 7PX 0.00000 0.00000 0.00027 0.00000 0.00000 + 30 7PY 0.00001 0.00000 0.00000 0.00027 0.00000 + 31 7PZ 0.00000 -0.00208 0.00000 0.00000 0.03607 + 32 8D 0 0.00000 -0.00100 0.00000 0.00000 0.01554 + 33 8D+1 0.00000 0.00000 0.00141 0.00000 0.00000 + 34 8D-1 -0.00005 0.00000 0.00000 0.00141 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00393 -0.00054 0.00000 0.08938 0.01235 + 38 2S -0.00292 -0.00050 0.00000 0.05301 0.00935 + 39 3PX 0.00000 0.00000 0.00047 0.00000 0.00000 + 40 3PY -0.00022 -0.00005 0.00000 0.00338 0.00088 + 41 3PZ -0.00005 0.00000 0.00000 0.00094 0.00019 + 42 4 H 1S -0.00098 -0.00054 0.06704 0.02235 0.01235 + 43 2S -0.00073 -0.00050 0.03976 0.01325 0.00935 + 44 3PX -0.00007 -0.00004 0.00143 0.00122 0.00066 + 45 3PY 0.00000 -0.00001 0.00122 -0.00002 0.00022 + 46 3PZ -0.00001 0.00000 0.00070 0.00023 0.00019 + 47 5 H 1S -0.00098 -0.00054 0.06704 0.02235 0.01235 + 48 2S -0.00073 -0.00050 0.03976 0.01325 0.00935 + 49 3PX -0.00007 -0.00004 0.00143 0.00122 0.00066 + 50 3PY 0.00000 -0.00001 0.00122 -0.00002 0.00022 + 51 3PZ -0.00001 0.00000 0.00070 0.00023 0.00019 + 52 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00016 + 53 2S 0.00001 0.00008 0.00000 -0.00031 -0.00320 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 57 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 + 58 2S 0.00000 0.00008 -0.00024 -0.00008 -0.00320 + 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 62 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 + 63 2S 0.00000 0.00008 -0.00024 -0.00008 -0.00320 + 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 11 12 13 14 15 + 11 7PX 0.05295 + 12 7PY 0.00000 0.05295 + 13 7PZ 0.00000 0.00000 0.07611 + 14 8D 0 0.00000 0.00000 0.00000 0.01506 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00506 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00008 0.00002 0.00000 + 20 2S 0.00000 0.00000 -0.00234 -0.00089 0.00000 + 21 3S 0.00000 0.00000 0.02245 0.00815 0.00000 + 22 4S 0.00000 0.00000 0.03080 0.00540 0.00000 + 23 5PX 0.00001 0.00000 0.00000 0.00000 -0.00005 + 24 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00208 -0.00100 0.00000 + 26 6PX 0.00027 0.00000 0.00000 0.00000 0.00141 + 27 6PY 0.00000 0.00027 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.03607 0.01554 0.00000 + 29 7PX -0.00015 0.00000 0.00000 0.00000 0.00107 + 30 7PY 0.00000 -0.00015 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.02257 0.00225 0.00000 + 32 8D 0 0.00000 0.00000 0.00225 0.00289 0.00000 + 33 8D+1 0.00107 0.00000 0.00000 0.00000 -0.00088 + 34 8D-1 0.00000 0.00107 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00000 0.05018 0.00720 0.00305 0.00000 + 38 2S 0.00000 0.04258 0.00821 0.00112 0.00000 + 39 3PX 0.00026 0.00000 0.00000 0.00000 0.00005 + 40 3PY 0.00000 0.00008 0.00018 0.00000 0.00000 + 41 3PZ 0.00000 0.00019 0.00018 -0.00011 0.00000 + 42 4 H 1S 0.03764 0.01255 0.00720 0.00305 0.00689 + 43 2S 0.03194 0.01065 0.00821 0.00112 0.00199 + 44 3PX -0.00012 0.00024 0.00013 0.00000 0.00014 + 45 3PY 0.00024 -0.00003 0.00004 0.00000 0.00013 + 46 3PZ 0.00014 0.00005 0.00018 -0.00011 -0.00013 + 47 5 H 1S 0.03764 0.01255 0.00720 0.00305 0.00689 + 48 2S 0.03194 0.01065 0.00821 0.00112 0.00199 + 49 3PX -0.00012 0.00024 0.00013 0.00000 0.00014 + 50 3PY 0.00024 -0.00003 0.00004 0.00000 0.00013 + 51 3PZ 0.00014 0.00005 0.00018 -0.00011 -0.00013 + 52 6 H 1S 0.00000 -0.00019 -0.00307 -0.00005 0.00000 + 53 2S 0.00000 -0.00091 -0.00892 -0.00068 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 + 56 3PZ 0.00000 -0.00002 0.00011 0.00001 0.00000 + 57 7 H 1S -0.00014 -0.00005 -0.00307 -0.00005 0.00009 + 58 2S -0.00068 -0.00023 -0.00892 -0.00068 0.00040 + 59 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 60 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 61 3PZ -0.00001 0.00000 0.00011 0.00001 0.00000 + 62 8 H 1S -0.00014 -0.00005 -0.00307 -0.00005 0.00009 + 63 2S -0.00068 -0.00023 -0.00892 -0.00068 0.00040 + 64 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 65 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 66 3PZ -0.00001 0.00000 0.00011 0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00506 + 17 8D+2 0.00000 0.01142 + 18 8D-2 0.00000 0.00000 0.01142 + 19 2 Si 1S 0.00000 0.00000 0.00000 2.14972 + 20 2S 0.00000 0.00000 0.00000 -0.15080 2.23848 + 21 3S 0.00000 0.00000 0.00000 -0.00083 -0.02100 + 22 4S 0.00000 0.00000 0.00000 0.00153 -0.04733 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00005 0.00000 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PY 0.00141 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 7PY 0.00107 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 -0.00088 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00007 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00007 0.00000 0.00000 + 37 3 H 1S 0.00918 0.01926 0.00000 0.00000 0.00000 + 38 2S 0.00265 0.00546 0.00000 0.00000 0.00005 + 39 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 + 40 3PY 0.00035 0.00032 0.00000 0.00000 0.00000 + 41 3PZ -0.00017 0.00021 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00230 0.00482 0.01445 0.00000 0.00000 + 43 2S 0.00066 0.00137 0.00410 0.00000 0.00005 + 44 3PX 0.00013 -0.00012 0.00031 0.00000 0.00000 + 45 3PY 0.00000 0.00003 -0.00012 0.00000 0.00000 + 46 3PZ -0.00004 0.00005 0.00016 0.00000 0.00000 + 47 5 H 1S 0.00230 0.00482 0.01445 0.00000 0.00000 + 48 2S 0.00066 0.00137 0.00410 0.00000 0.00005 + 49 3PX 0.00013 -0.00012 0.00031 0.00000 0.00000 + 50 3PY 0.00000 0.00003 -0.00012 0.00000 0.00000 + 51 3PZ -0.00004 0.00005 0.00016 0.00000 0.00000 + 52 6 H 1S 0.00012 0.00001 0.00000 0.00006 -0.00259 + 53 2S 0.00053 0.00007 0.00000 0.00005 -0.00139 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00001 -0.00033 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 57 7 H 1S 0.00003 0.00000 0.00001 0.00006 -0.00259 + 58 2S 0.00013 0.00002 0.00005 0.00005 -0.00139 + 59 3PX 0.00000 0.00000 0.00000 0.00000 -0.00025 + 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 62 8 H 1S 0.00003 0.00000 0.00001 0.00006 -0.00259 + 63 2S 0.00013 0.00002 0.00005 0.00005 -0.00139 + 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.00025 + 65 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 21 22 23 24 25 + 21 3S 0.34258 + 22 4S 0.18573 0.15230 + 23 5PX 0.00000 0.00000 2.02842 + 24 5PY 0.00000 0.00000 0.00000 2.02842 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.02958 + 26 6PX 0.00000 0.00000 -0.02025 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.02025 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02242 + 29 7PX 0.00000 0.00000 -0.00484 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.00484 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00546 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000 + 38 2S -0.00107 -0.00383 0.00000 0.00001 0.00008 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 + 41 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000 + 43 2S -0.00107 -0.00383 0.00001 0.00000 0.00008 + 44 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 45 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 47 5 H 1S -0.00006 -0.00113 0.00000 0.00000 0.00000 + 48 2S -0.00107 -0.00383 0.00001 0.00000 0.00008 + 49 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 52 6 H 1S 0.03644 0.02386 0.00000 -0.00393 -0.00054 + 53 2S 0.01827 0.00708 0.00000 -0.00292 -0.00050 + 54 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 55 3PY 0.00306 0.00100 0.00000 -0.00022 -0.00005 + 56 3PZ 0.00051 0.00020 0.00000 -0.00005 0.00000 + 57 7 H 1S 0.03644 0.02386 -0.00294 -0.00098 -0.00054 + 58 2S 0.01827 0.00708 -0.00219 -0.00073 -0.00050 + 59 3PX 0.00229 0.00075 -0.00010 -0.00007 -0.00004 + 60 3PY 0.00076 0.00025 -0.00007 0.00000 -0.00001 + 61 3PZ 0.00051 0.00020 -0.00004 -0.00001 0.00000 + 62 8 H 1S 0.03644 0.02386 -0.00294 -0.00098 -0.00054 + 63 2S 0.01827 0.00708 -0.00219 -0.00073 -0.00050 + 64 3PX 0.00229 0.00075 -0.00010 -0.00007 -0.00004 + 65 3PY 0.00076 0.00025 -0.00007 0.00000 -0.00001 + 66 3PZ 0.00051 0.00020 -0.00004 -0.00001 0.00000 + 26 27 28 29 30 + 26 6PX 0.22468 + 27 6PY 0.00000 0.22468 + 28 6PZ 0.00000 0.00000 0.25629 + 29 7PX 0.06902 0.00000 0.00000 0.05295 + 30 7PY 0.00000 0.06902 0.00000 0.00000 0.05295 + 31 7PZ 0.00000 0.00000 0.08793 0.00000 0.00000 + 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00000 -0.00001 -0.00016 0.00000 -0.00019 + 38 2S 0.00000 -0.00031 -0.00320 0.00000 -0.00091 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 + 42 4 H 1S 0.00000 0.00000 -0.00016 -0.00014 -0.00005 + 43 2S -0.00024 -0.00008 -0.00320 -0.00068 -0.00023 + 44 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 + 47 5 H 1S 0.00000 0.00000 -0.00016 -0.00014 -0.00005 + 48 2S -0.00024 -0.00008 -0.00320 -0.00068 -0.00023 + 49 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 + 52 6 H 1S 0.00000 0.08938 0.01235 0.00000 0.05018 + 53 2S 0.00000 0.05301 0.00935 0.00000 0.04258 + 54 3PX 0.00047 0.00000 0.00000 0.00026 0.00000 + 55 3PY 0.00000 0.00338 0.00088 0.00000 0.00008 + 56 3PZ 0.00000 0.00094 0.00019 0.00000 0.00019 + 57 7 H 1S 0.06704 0.02235 0.01235 0.03764 0.01255 + 58 2S 0.03976 0.01325 0.00935 0.03194 0.01065 + 59 3PX 0.00143 0.00122 0.00066 -0.00012 0.00024 + 60 3PY 0.00122 -0.00002 0.00022 0.00024 -0.00003 + 61 3PZ 0.00070 0.00023 0.00019 0.00014 0.00005 + 62 8 H 1S 0.06704 0.02235 0.01235 0.03764 0.01255 + 63 2S 0.03976 0.01325 0.00935 0.03194 0.01065 + 64 3PX 0.00143 0.00122 0.00066 -0.00012 0.00024 + 65 3PY 0.00122 -0.00002 0.00022 0.00024 -0.00003 + 66 3PZ 0.00070 0.00023 0.00019 0.00014 0.00005 + 31 32 33 34 35 + 31 7PZ 0.07611 + 32 8D 0 0.00000 0.01506 + 33 8D+1 0.00000 0.00000 0.00506 + 34 8D-1 0.00000 0.00000 0.00000 0.00506 + 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.01142 + 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S -0.00307 -0.00005 0.00000 0.00012 0.00001 + 38 2S -0.00892 -0.00068 0.00000 0.00053 0.00007 + 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 + 41 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00307 -0.00005 0.00009 0.00003 0.00000 + 43 2S -0.00892 -0.00068 0.00040 0.00013 0.00002 + 44 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 + 45 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 46 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000 + 47 5 H 1S -0.00307 -0.00005 0.00009 0.00003 0.00000 + 48 2S -0.00892 -0.00068 0.00040 0.00013 0.00002 + 49 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 + 50 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 51 3PZ 0.00011 0.00001 0.00000 0.00000 0.00000 + 52 6 H 1S 0.00720 0.00305 0.00000 0.00918 0.01926 + 53 2S 0.00821 0.00112 0.00000 0.00265 0.00546 + 54 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 + 55 3PY 0.00018 0.00000 0.00000 0.00035 0.00032 + 56 3PZ 0.00018 -0.00011 0.00000 -0.00017 0.00021 + 57 7 H 1S 0.00720 0.00305 0.00689 0.00230 0.00482 + 58 2S 0.00821 0.00112 0.00199 0.00066 0.00137 + 59 3PX 0.00013 0.00000 0.00014 0.00013 -0.00012 + 60 3PY 0.00004 0.00000 0.00013 0.00000 0.00003 + 61 3PZ 0.00018 -0.00011 -0.00013 -0.00004 0.00005 + 62 8 H 1S 0.00720 0.00305 0.00689 0.00230 0.00482 + 63 2S 0.00821 0.00112 0.00199 0.00066 0.00137 + 64 3PX 0.00013 0.00000 0.00014 0.00013 -0.00012 + 65 3PY 0.00004 0.00000 0.00013 0.00000 0.00003 + 66 3PZ 0.00018 -0.00011 -0.00013 -0.00004 0.00005 + 36 37 38 39 40 + 36 8D-2 0.01142 + 37 3 H 1S 0.00000 0.35464 + 38 2S 0.00000 0.13818 0.12217 + 39 3PX 0.00000 0.00000 0.00000 0.00005 + 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00130 + 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4 H 1S 0.00001 -0.00024 -0.00336 0.00001 0.00001 + 43 2S 0.00005 -0.00336 -0.00696 0.00007 -0.00005 + 44 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 45 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 46 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 5 H 1S 0.00001 -0.00024 -0.00336 0.00001 0.00001 + 48 2S 0.00005 -0.00336 -0.00696 0.00007 -0.00005 + 49 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 50 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 6 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 53 2S 0.00000 0.00003 0.00045 0.00000 0.00000 + 54 3PX -0.00023 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7 H 1S 0.01445 0.00000 0.00001 0.00000 0.00000 + 58 2S 0.00410 0.00001 0.00024 0.00000 0.00000 + 59 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 + 60 3PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00016 0.00000 -0.00001 0.00000 0.00000 + 62 8 H 1S 0.01445 0.00000 0.00001 0.00000 0.00000 + 63 2S 0.00410 0.00001 0.00024 0.00000 0.00000 + 64 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 + 65 3PY -0.00012 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00016 0.00000 -0.00001 0.00000 0.00000 + 41 42 43 44 45 + 41 3PZ 0.00027 + 42 4 H 1S 0.00000 0.35464 + 43 2S 0.00000 0.13818 0.12217 + 44 3PX 0.00000 0.00000 0.00000 0.00099 + 45 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 46 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 5 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000 + 48 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000 + 49 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 + 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 53 2S 0.00000 0.00001 0.00024 0.00000 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 57 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 58 2S -0.00001 0.00001 0.00024 0.00000 0.00000 + 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 62 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 63 2S -0.00001 0.00003 0.00045 0.00000 0.00000 + 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 3PZ 0.00027 + 47 5 H 1S 0.00000 0.35464 + 48 2S 0.00000 0.13818 0.12217 + 49 3PX 0.00000 0.00000 0.00000 0.00099 + 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 53 2S -0.00001 0.00001 0.00024 0.00000 0.00000 + 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 57 7 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 + 58 2S -0.00001 0.00003 0.00045 0.00000 0.00000 + 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 2S 0.00000 0.00001 0.00024 0.00000 0.00000 + 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 + 51 52 53 54 55 + 51 3PZ 0.00027 + 52 6 H 1S 0.00000 0.35464 + 53 2S -0.00001 0.13818 0.12217 + 54 3PX 0.00000 0.00000 0.00000 0.00005 + 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00130 + 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001 + 58 2S 0.00000 -0.00336 -0.00696 0.00007 -0.00005 + 59 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 60 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001 + 63 2S -0.00001 -0.00336 -0.00696 0.00007 -0.00005 + 64 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 + 65 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 3PZ 0.00027 + 57 7 H 1S 0.00000 0.35464 + 58 2S 0.00000 0.13818 0.12217 + 59 3PX 0.00000 0.00000 0.00000 0.00099 + 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000 + 63 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000 + 64 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 3PZ 0.00027 + 62 8 H 1S 0.00000 0.35464 + 63 2S 0.00000 0.13818 0.12217 + 64 3PX 0.00000 0.00000 0.00000 0.00099 + 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 + 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 + 66 3PZ 0.00027 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00214 1.00107 1.00107 0.00000 + 3 3S 0.73763 0.36881 0.36881 0.00000 + 4 4S 0.45051 0.22525 0.22525 0.00000 + 5 5PX 1.99259 0.99630 0.99630 0.00000 + 6 5PY 1.99259 0.99630 0.99630 0.00000 + 7 5PZ 1.99234 0.99617 0.99617 0.00000 + 8 6PX 0.49581 0.24790 0.24790 0.00000 + 9 6PY 0.49581 0.24790 0.24790 0.00000 + 10 6PZ 0.52949 0.26475 0.26475 0.00000 + 11 7PX 0.25658 0.12829 0.12829 0.00000 + 12 7PY 0.25658 0.12829 0.12829 0.00000 + 13 7PZ 0.27991 0.13996 0.13996 0.00000 + 14 8D 0 0.05743 0.02871 0.02871 0.00000 + 15 8D+1 0.02570 0.01285 0.01285 0.00000 + 16 8D-1 0.02570 0.01285 0.01285 0.00000 + 17 8D+2 0.04916 0.02458 0.02458 0.00000 + 18 8D-2 0.04916 0.02458 0.02458 0.00000 + 19 2 Si 1S 2.00007 1.00004 1.00004 0.00000 + 20 2S 2.00214 1.00107 1.00107 0.00000 + 21 3S 0.73763 0.36881 0.36881 0.00000 + 22 4S 0.45051 0.22525 0.22525 0.00000 + 23 5PX 1.99259 0.99630 0.99630 0.00000 + 24 5PY 1.99259 0.99630 0.99630 0.00000 + 25 5PZ 1.99234 0.99617 0.99617 0.00000 + 26 6PX 0.49581 0.24790 0.24790 0.00000 + 27 6PY 0.49581 0.24790 0.24790 0.00000 + 28 6PZ 0.52949 0.26475 0.26475 0.00000 + 29 7PX 0.25658 0.12829 0.12829 0.00000 + 30 7PY 0.25658 0.12829 0.12829 0.00000 + 31 7PZ 0.27991 0.13996 0.13996 0.00000 + 32 8D 0 0.05743 0.02871 0.02871 0.00000 + 33 8D+1 0.02570 0.01285 0.01285 0.00000 + 34 8D-1 0.02570 0.01285 0.01285 0.00000 + 35 8D+2 0.04916 0.02458 0.02458 0.00000 + 36 8D-2 0.04916 0.02458 0.02458 0.00000 + 37 3 H 1S 0.72510 0.36255 0.36255 0.00000 + 38 2S 0.36550 0.18275 0.18275 0.00000 + 39 3PX 0.00075 0.00037 0.00037 0.00000 + 40 3PY 0.00980 0.00490 0.00490 0.00000 + 41 3PZ 0.00245 0.00122 0.00122 0.00000 + 42 4 H 1S 0.72510 0.36255 0.36255 0.00000 + 43 2S 0.36550 0.18275 0.18275 0.00000 + 44 3PX 0.00754 0.00377 0.00377 0.00000 + 45 3PY 0.00301 0.00150 0.00150 0.00000 + 46 3PZ 0.00245 0.00122 0.00122 0.00000 + 47 5 H 1S 0.72510 0.36255 0.36255 0.00000 + 48 2S 0.36550 0.18275 0.18275 0.00000 + 49 3PX 0.00754 0.00377 0.00377 0.00000 + 50 3PY 0.00301 0.00150 0.00150 0.00000 + 51 3PZ 0.00245 0.00122 0.00122 0.00000 + 52 6 H 1S 0.72510 0.36255 0.36255 0.00000 + 53 2S 0.36550 0.18275 0.18275 0.00000 + 54 3PX 0.00075 0.00037 0.00037 0.00000 + 55 3PY 0.00980 0.00490 0.00490 0.00000 + 56 3PZ 0.00245 0.00122 0.00122 0.00000 + 57 7 H 1S 0.72510 0.36255 0.36255 0.00000 + 58 2S 0.36550 0.18275 0.18275 0.00000 + 59 3PX 0.00754 0.00377 0.00377 0.00000 + 60 3PY 0.00301 0.00150 0.00150 0.00000 + 61 3PZ 0.00245 0.00122 0.00122 0.00000 + 62 8 H 1S 0.72510 0.36255 0.36255 0.00000 + 63 2S 0.36550 0.18275 0.18275 0.00000 + 64 3PX 0.00754 0.00377 0.00377 0.00000 + 65 3PY 0.00301 0.00150 0.00150 0.00000 + 66 3PZ 0.00245 0.00122 0.00122 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Si 12.135632 0.427106 0.398095 0.398095 0.398095 -0.022608 + 2 Si 0.427106 12.135632 -0.022608 -0.022608 -0.022608 0.398095 + 3 H 0.398095 -0.022608 0.754775 -0.013831 -0.013831 0.000506 + 4 H 0.398095 -0.022608 -0.013831 0.754775 -0.013831 0.000248 + 5 H 0.398095 -0.022608 -0.013831 -0.013831 0.754775 0.000248 + 6 H -0.022608 0.398095 0.000506 0.000248 0.000248 0.754775 + 7 H -0.022608 0.398095 0.000248 0.000248 0.000506 -0.013831 + 8 H -0.022608 0.398095 0.000248 0.000506 0.000248 -0.013831 + 7 8 + 1 Si -0.022608 -0.022608 + 2 Si 0.398095 0.398095 + 3 H 0.000248 0.000248 + 4 H 0.000248 0.000506 + 5 H 0.000506 0.000248 + 6 H -0.013831 -0.013831 + 7 H 0.754775 -0.013831 + 8 H -0.013831 0.754775 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.310803 0.000000 + 2 Si 0.310803 0.000000 + 3 H -0.103601 0.000000 + 4 H -0.103601 0.000000 + 5 H -0.103601 0.000000 + 6 H -0.103601 0.000000 + 7 H -0.103601 0.000000 + 8 H -0.103601 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + Electronic spatial extent (au): = 314.1693 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -32.0227 YY= -32.0227 ZZ= -33.3555 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4442 YY= 0.4442 ZZ= -0.8885 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -85.5487 YYYY= -85.5487 ZZZZ= -365.4293 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.6600 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -28.5162 XXZZ= -80.6896 YYZZ= -80.6896 + XXYZ= 2.6600 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.044373104296D+01 E-N=-1.566883794454D+03 KE= 5.813555160286D+02 + Symmetry AG KE= 2.657936321961D+02 + Symmetry BG KE= 2.606163229425D+01 + Symmetry AU KE= 2.599974947126D+01 + Symmetry BU KE= 2.635005020670D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.778641 92.239890 + 2 (A2U)--O -68.778640 92.240172 + 3 (A1G)--O -6.130081 13.242294 + 4 (A2U)--O -6.129976 13.241944 + 5 (A1G)--O -4.235978 12.189680 + 6 (EU)--O -4.235852 12.196161 + 7 (EU)--O -4.235852 12.196161 + 8 (EG)--O -4.235772 12.196661 + 9 (EG)--O -4.235772 12.196661 + 10 (A2U)--O -4.235339 12.200552 + 11 (A1G)--O -0.759628 1.101876 + 12 (A2U)--O -0.681413 1.067708 + 13 (EU)--O -0.498980 0.803713 + 14 (EU)--O -0.498980 0.803713 + 15 (EG)--O -0.471541 0.834155 + 16 (EG)--O -0.471541 0.834155 + 17 (A1G)--O -0.404681 1.092260 + 18 (EU)--V 0.140783 0.564718 + 19 (EU)--V 0.140783 0.564718 + 20 (A2U)--V 0.149823 0.873685 + 21 (A1G)--V 0.177799 0.732625 + 22 (EG)--V 0.193692 0.496684 + 23 (EG)--V 0.193692 0.496684 + 24 (A2U)--V 0.224006 0.939784 + 25 (A1G)--V 0.352680 1.074712 + 26 (EU)--V 0.402756 1.283776 + 27 (EU)--V 0.402756 1.283776 + 28 (EG)--V 0.435612 1.238086 + 29 (EG)--V 0.435612 1.238086 + 30 (EU)--V 0.463881 0.888635 + 31 (EU)--V 0.463881 0.888635 + 32 (A2U)--V 0.480320 1.869002 + 33 (A1G)--V 0.523955 1.131887 + 34 (EU)--V 0.621294 1.285573 + 35 (EU)--V 0.621294 1.285573 + 36 (EG)--V 0.621555 1.517131 + 37 (EG)--V 0.621555 1.517131 + 38 (A1G)--V 0.673000 1.634891 + 39 (EG)--V 0.690143 1.157382 + 40 (EG)--V 0.690143 1.157382 + 41 (A2U)--V 0.720308 1.868063 + 42 (A2U)--V 0.758631 1.285621 + 43 (A1G)--V 0.908508 2.121994 + 44 (EG)--V 1.086582 2.015604 + 45 (EG)--V 1.086582 2.015604 + 46 (A2U)--V 1.127944 2.445665 + 47 (EU)--V 1.179069 2.151869 + 48 (EU)--V 1.179069 2.151869 + 49 (A1U)--V 1.483082 1.839570 + 50 (A2G)--V 1.483190 1.839574 + 51 (EU)--V 1.578762 1.937144 + 52 (EU)--V 1.578762 1.937144 + 53 (EG)--V 1.660578 2.023561 + 54 (EG)--V 1.660578 2.023561 + 55 (A2U)--V 1.782893 2.141539 + 56 (A1G)--V 1.789096 2.164171 + 57 (EU)--V 1.910552 2.283269 + 58 (EU)--V 1.910552 2.283269 + 59 (EG)--V 1.912821 2.290245 + 60 (EG)--V 1.912821 2.290245 + 61 (A1G)--V 2.120844 2.933373 + 62 (A2U)--V 2.162944 3.041091 + 63 (EG)--V 2.217882 3.061696 + 64 (EG)--V 2.217882 3.061696 + 65 (EU)--V 2.323909 3.267856 + 66 (EU)--V 2.323909 3.267856 + Total kinetic energy from orbitals= 5.813555160285D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H6Si2\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H, + 1,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1 + ,1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,1 + 80.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.4991 + 2192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3390741\M + P2=-581.5532721\MP3=-581.5958377\PUHF=-581.3390741\PMP2-0=-581.5532721 + \MP4SDQ=-581.6036595\CCSD=-581.6050786\CCSD(T)=-581.6110711\RMSD=4.649 + e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ + + + THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. + Job cpu time: 0 days 0 hours 1 minutes 9.7 seconds. + File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:10:59 2019. diff --git a/Ref/Molecules/g09/VDZ/Si2H6.xyz b/Ref/Molecules/g09/VDZ/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/Ref/Molecules/g09/SiH2_1A1.inp b/Ref/Molecules/g09/VDZ/SiH2_1A1.inp similarity index 66% rename from Ref/Molecules/g09/SiH2_1A1.inp rename to Ref/Molecules/g09/VDZ/SiH2_1A1.inp index b7f4ca5..4aaf42c 100644 --- a/Ref/Molecules/g09/SiH2_1A1.inp +++ b/Ref/Molecules/g09/VDZ/SiH2_1A1.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/SiH2_1A1.out b/Ref/Molecules/g09/VDZ/SiH2_1A1.out new file mode 100644 index 0000000..8d56f50 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiH2_1A1.out @@ -0,0 +1,1263 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_1A1.inp + Output=SiH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40041.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40042. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:10:59 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.52562 + A 45.67373 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.091384 0.000000 1.066015 + 3 1 0 -1.091384 0.000000 1.066015 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.525617 0.000000 + 3 H 1.525617 2.182768 0.000000 + Stoichiometry H2Si + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.133252 + 2 1 0 0.000000 1.091384 -0.932763 + 3 1 0 0.000000 -1.091384 -0.932763 + --------------------------------------------------------------------- + Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 + Leave Link 202 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.251809438826 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.251809438826 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.251809438826 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.251809438826 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 9.9545476203 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 3.41D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.738114231391 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) + (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=952004. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.003948254863 + DIIS: error= 2.83D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.003948254863 IErMin= 1 ErrMin= 2.83D-02 + ErrMax= 2.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 + IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.360 Goal= None Shift= 0.000 + GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.78D-03 MaxDP=3.11D-02 OVMax= 3.04D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.010725220062 Delta-E= -0.006776965199 Rises=F Damp=T + DIIS: error= 1.41D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.010725220062 IErMin= 2 ErrMin= 1.41D-02 + ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-03 BMatP= 2.35D-02 + IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 + Coeff-Com: -0.107D+01 0.207D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.921D+00 0.192D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=3.14D-03 MaxDP=2.25D-02 DE=-6.78D-03 OVMax= 5.99D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -290.018322026253 Delta-E= -0.007596806191 Rises=F Damp=F + DIIS: error= 6.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.018322026253 IErMin= 3 ErrMin= 6.32D-04 + ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.39D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 + Coeff-Com: 0.299D+00-0.600D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.297D+00-0.596D+00 0.130D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=4.24D-04 MaxDP=4.97D-03 DE=-7.60D-03 OVMax= 2.37D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.018349625131 Delta-E= -0.000027598878 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.018349625131 IErMin= 4 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.05D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: -0.271D-01 0.567D-01-0.216D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.271D-01 0.567D-01-0.216D+00 0.119D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=6.43D-05 MaxDP=5.57D-04 DE=-2.76D-05 OVMax= 5.40D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -290.018350385720 Delta-E= -0.000000760589 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.018350385720 IErMin= 5 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01 + Coeff: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=7.90D-05 DE=-7.61D-07 OVMax= 1.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -290.018350425076 Delta-E= -0.000000039356 Rises=F Damp=F + DIIS: error= 2.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.018350425076 IErMin= 6 ErrMin= 2.58D-06 + ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01 + Coeff: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=1.26D-05 DE=-3.94D-08 OVMax= 2.30D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -290.018350426010 Delta-E= -0.000000000934 Rises=F Damp=F + DIIS: error= 3.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.018350426010 IErMin= 7 ErrMin= 3.77D-07 + ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 2.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00 + Coeff: 0.121D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=1.53D-06 DE=-9.34D-10 OVMax= 2.28D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -290.018350426020 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 5.15D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.018350426020 IErMin= 8 ErrMin= 5.15D-08 + ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-14 BMatP= 2.83D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01 + Coeff-Com: -0.347D+00 0.129D+01 + Coeff: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01 + Coeff: -0.347D+00 0.129D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=5.34D-08 MaxDP=7.27D-07 DE=-9.95D-12 OVMax= 3.68D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -290.018350426021 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.08D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.018350426021 IErMin= 9 ErrMin= 1.08D-08 + ErrMax= 1.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 4.31D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01 + Coeff-Com: 0.634D-01-0.385D+00 0.133D+01 + Coeff: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01 + Coeff: 0.634D-01-0.385D+00 0.133D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=9.86D-09 MaxDP=1.18D-07 DE=-4.55D-13 OVMax= 6.83D-08 + + SCF Done: E(ROHF) = -290.018350426 A.U. after 9 cycles + NFock= 9 Conv=0.99D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.899745657871D+02 PE=-7.115702439802D+02 EE= 1.216227801468D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 9.71D-05 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 9.71D-05 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 8 NBE= 8 NFC= 5 NFV= 0 + NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20 + Singles contribution to E2= -0.2871589085D-16 + Leave Link 801 at Tue Mar 26 00:11:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 33363326 + LASXX= 4256 LTotXX= 4256 LenRXX= 9392 + LTotAB= 5136 MaxLAS= 23805 LenRXY= 0 + NonZer= 13648 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1474989 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33363326 + LASXX= 4256 LTotXX= 4256 LenRXX= 8068 + LTotAB= 3812 MaxLAS= 23805 LenRXY= 0 + NonZer= 12324 LenScr= 720896 LnRSAI= 23805 + LnScr1= 720896 LExtra= 0 Total= 1473665 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2522890225D-02 E2= -0.4566848637D-02 + alpha-beta T2 = 0.4176596270D-01 E2= -0.7919927808D-01 + beta-beta T2 = 0.2522890225D-02 E2= -0.4566848637D-02 + ANorm= 0.1023138184D+01 + E2 = -0.8833297535D-01 EUMP2 = -0.29010668340137D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29001835043D+03 E(PMP2)= -0.29010668340D+03 + Leave Link 804 at Tue Mar 26 00:11:01 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.23232811D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9791408D-02 conv= 1.00D-05. + RLE energy= -0.0864819083 + E3= -0.21342123D-01 EROMP3= -0.29012802552D+03 + E4(SDQ)= -0.51413163D-02 ROMP4(SDQ)= -0.29013316684D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.86442288E-01 E(Corr)= -290.10479271 + NORM(A)= 0.10220218D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.0140178D-01 conv= 1.00D-05. + RLE energy= -0.0898287286 + DE(Corr)= -0.10736771 E(CORR)= -290.12571813 Delta=-2.09D-02 + NORM(A)= 0.10239358D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8018932D-01 conv= 1.00D-05. + RLE energy= -0.0963826444 + DE(Corr)= -0.10831202 E(CORR)= -290.12666245 Delta=-9.44D-04 + NORM(A)= 0.10284908D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.3740271D-01 conv= 1.00D-05. + RLE energy= -0.1113414816 + DE(Corr)= -0.11039998 E(CORR)= -290.12875041 Delta=-2.09D-03 + NORM(A)= 0.10418174D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.7463408D-02 conv= 1.00D-05. + RLE energy= -0.1202909576 + DE(Corr)= -0.11514670 E(CORR)= -290.13349713 Delta=-4.75D-03 + NORM(A)= 0.10516468D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.3631476D-02 conv= 1.00D-05. + RLE energy= -0.1167308091 + DE(Corr)= -0.11787594 E(CORR)= -290.13622637 Delta=-2.73D-03 + NORM(A)= 0.10476638D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0042163D-03 conv= 1.00D-05. + RLE energy= -0.1168418661 + DE(Corr)= -0.11679254 E(CORR)= -290.13514297 Delta= 1.08D-03 + NORM(A)= 0.10478761D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.9448882D-04 conv= 1.00D-05. + RLE energy= -0.1168450246 + DE(Corr)= -0.11683754 E(CORR)= -290.13518797 Delta=-4.50D-05 + NORM(A)= 0.10478920D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0688107D-04 conv= 1.00D-05. + RLE energy= -0.1168358197 + DE(Corr)= -0.11683959 E(CORR)= -290.13519002 Delta=-2.05D-06 + NORM(A)= 0.10478763D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.9657991D-05 conv= 1.00D-05. + RLE energy= -0.1168356219 + DE(Corr)= -0.11683577 E(CORR)= -290.13518619 Delta= 3.83D-06 + NORM(A)= 0.10478757D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.4367900D-06 conv= 1.00D-05. + RLE energy= -0.1168357605 + DE(Corr)= -0.11683569 E(CORR)= -290.13518612 Delta= 7.29D-08 + NORM(A)= 0.10478760D+01 + CI/CC converged in 11 iterations to DelEn= 7.29D-08 Conv= 1.00D-07 ErrA1= 6.44D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.106230D+00 + Largest amplitude= 1.06D-01 + Time for triples= 1.19 seconds. + T4(CCSD)= -0.22988711D-02 + T5(CCSD)= 0.52486692D-04 + CCSD(T)= -0.29013743250D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:08 2019, MaxMem= 33554432 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) + (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003 + Alpha occ. eigenvalues -- -0.67415 -0.45362 -0.33779 + Alpha virt. eigenvalues -- 0.01024 0.15403 0.20625 0.39093 0.42413 + Alpha virt. eigenvalues -- 0.46220 0.48321 0.52475 0.53152 0.53589 + Alpha virt. eigenvalues -- 0.60761 0.65972 0.89481 1.06785 1.58721 + Alpha virt. eigenvalues -- 1.63680 1.71792 1.81282 2.17000 2.20544 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O + Eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003 + 1 1 Si 1S 1.00085 -0.26481 0.00000 0.00000 -0.00189 + 2 2S -0.00315 1.03255 0.00000 0.00000 0.00724 + 3 3S 0.00060 0.03100 0.00000 0.00000 -0.00173 + 4 4S -0.00043 -0.01565 0.00000 0.00000 0.00177 + 5 5PX 0.00000 0.00000 0.99384 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99456 0.00000 + 7 5PZ -0.00006 -0.00638 0.00000 0.00000 0.99486 + 8 6PX 0.00000 0.00000 0.02141 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01853 0.00000 + 10 6PZ -0.00003 -0.00174 0.00000 0.00000 0.01733 + 11 7PX 0.00000 0.00000 -0.00359 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000 + 13 7PZ 0.00007 0.00339 0.00000 0.00000 -0.00270 + 14 8D 0 0.00000 -0.00012 0.00000 0.00000 -0.00033 + 15 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.00052 0.00000 + 17 8D+2 -0.00001 0.00015 0.00000 0.00000 -0.00006 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00006 -0.00093 0.00000 0.00029 -0.00050 + 20 2S 0.00010 0.00384 0.00000 0.00046 -0.00083 + 21 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 + 22 3PY 0.00003 0.00030 0.00000 -0.00036 0.00032 + 23 3PZ -0.00003 -0.00029 0.00000 0.00031 -0.00049 + 24 3 H 1S -0.00006 -0.00093 0.00000 -0.00029 -0.00050 + 25 2S 0.00010 0.00384 0.00000 -0.00046 -0.00083 + 26 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 + 27 3PY -0.00003 -0.00030 0.00000 -0.00036 -0.00032 + 28 3PZ -0.00003 -0.00029 0.00000 -0.00031 -0.00049 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--V (B2)--V + Eigenvalues -- -0.67415 -0.45362 -0.33779 0.01024 0.15403 + 1 1 Si 1S 0.05490 0.00000 0.03317 0.00000 0.00000 + 2 2S -0.21925 0.00000 -0.14006 0.00000 0.00000 + 3 3S 0.42159 0.00000 0.26313 0.00000 0.00000 + 4 4S 0.28422 0.00000 0.46072 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.17366 0.00000 + 6 5PY 0.00000 -0.15318 0.00000 0.00000 -0.10175 + 7 5PZ 0.05509 0.00000 -0.16981 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.33774 0.00000 + 9 6PY 0.00000 0.33375 0.00000 0.00000 0.19195 + 10 6PZ -0.10295 0.00000 0.38803 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.76064 0.00000 + 12 7PY 0.00000 0.16944 0.00000 0.00000 1.38280 + 13 7PZ -0.01939 0.00000 0.33861 0.00000 0.00000 + 14 8D 0 0.01422 0.00000 -0.03056 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.01406 0.00000 + 16 8D-1 0.00000 -0.10778 0.00000 0.00000 0.08473 + 17 8D+2 -0.02410 0.00000 0.04113 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.22662 0.30723 -0.17169 0.00000 -0.14979 + 20 2S 0.08784 0.21780 -0.14987 0.00000 -0.98892 + 21 3PX 0.00000 0.00000 0.00000 0.00937 0.00000 + 22 3PY -0.01397 -0.00822 0.00609 0.00000 0.01238 + 23 3PZ 0.01384 0.01336 0.00012 0.00000 -0.00432 + 24 3 H 1S 0.22662 -0.30723 -0.17169 0.00000 0.14979 + 25 2S 0.08784 -0.21780 -0.14987 0.00000 0.98892 + 26 3PX 0.00000 0.00000 0.00000 0.00937 0.00000 + 27 3PY 0.01397 -0.00822 -0.00609 0.00000 0.01238 + 28 3PZ 0.01384 -0.01336 0.00012 0.00000 0.00432 + 11 12 13 14 15 + (A1)--V (A1)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.20625 0.39093 0.42413 0.46220 0.48321 + 1 1 Si 1S 0.03102 -0.05598 0.00000 -0.04879 0.00000 + 2 2S -0.15622 -0.15225 0.00000 -0.10252 0.00000 + 3 3S 0.21654 -1.32766 0.00000 -1.09660 0.00000 + 4 4S 1.85517 1.77325 0.00000 1.66577 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.31212 + 6 5PY 0.00000 0.00000 -0.22988 0.00000 0.00000 + 7 5PZ 0.07346 -0.09073 0.00000 0.23616 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.31127 + 9 6PY 0.00000 0.00000 1.01686 0.00000 0.00000 + 10 6PZ -0.15203 0.45549 0.00000 -1.02686 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.06564 + 12 7PY 0.00000 0.00000 -0.51020 0.00000 0.00000 + 13 7PZ -1.58377 -0.85436 0.00000 0.55536 0.00000 + 14 8D 0 -0.01231 -0.12486 0.00000 0.02420 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07457 + 16 8D-1 0.00000 0.00000 -0.24425 0.00000 0.00000 + 17 8D+2 0.07197 0.30754 0.00000 0.08608 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.07591 -0.26894 0.25232 0.08436 0.00000 + 20 2S -1.56150 -0.14462 -0.73346 -0.50160 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.02609 + 22 3PY 0.00399 0.00943 0.00179 -0.01243 0.00000 + 23 3PZ -0.00603 -0.01353 0.00768 -0.00901 0.00000 + 24 3 H 1S -0.07591 -0.26894 -0.25232 0.08436 0.00000 + 25 2S -1.56150 -0.14462 0.73346 -0.50160 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.02609 + 27 3PY -0.00399 -0.00943 0.00179 0.01243 0.00000 + 28 3PZ -0.00603 -0.01353 -0.00768 -0.00901 0.00000 + 16 17 18 19 20 + (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.52475 0.53152 0.53589 0.60761 0.65972 + 1 1 Si 1S 0.00611 0.00000 0.00000 0.00000 -0.05040 + 2 2S 0.01576 0.00000 0.00000 0.00000 -0.20703 + 3 3S 0.14385 0.00000 0.00000 0.00000 -1.33772 + 4 4S -0.27098 0.00000 0.00000 0.00000 3.52797 + 5 5PX 0.00000 0.00000 -0.03241 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.17279 0.00000 + 7 5PZ -0.01468 0.00000 0.00000 0.00000 -0.10033 + 8 6PX 0.00000 0.00000 0.12767 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.70564 0.00000 + 10 6PZ 0.05331 0.00000 0.00000 0.00000 0.43178 + 11 7PX 0.00000 0.00000 -0.06905 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.59464 0.00000 + 13 7PZ 0.06973 0.00000 0.00000 0.00000 -1.80640 + 14 8D 0 0.85876 0.00000 0.00000 0.00000 0.43813 + 15 8D+1 0.00000 0.00000 0.97611 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.87140 0.00000 + 17 8D+2 0.41414 0.00000 0.00000 0.00000 -0.82275 + 18 8D-2 0.00000 0.97647 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02334 0.00000 0.00000 0.30721 0.21772 + 20 2S 0.11679 0.00000 0.00000 -1.49630 -1.90786 + 21 3PX 0.00000 0.04776 -0.04177 0.00000 0.00000 + 22 3PY -0.04302 0.00000 0.00000 0.03796 0.04765 + 23 3PZ -0.04684 0.00000 0.00000 -0.06077 -0.04025 + 24 3 H 1S -0.02334 0.00000 0.00000 -0.30721 0.21772 + 25 2S 0.11679 0.00000 0.00000 1.49630 -1.90786 + 26 3PX 0.00000 -0.04776 -0.04177 0.00000 0.00000 + 27 3PY 0.04302 0.00000 0.00000 0.03796 -0.04765 + 28 3PZ -0.04684 0.00000 0.00000 0.06077 -0.04025 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V + Eigenvalues -- 0.89481 1.06785 1.58721 1.63680 1.71792 + 1 1 Si 1S -0.01897 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.06537 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.20575 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.40546 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.04297 + 6 5PY 0.00000 0.10392 0.02157 0.00000 0.00000 + 7 5PZ -0.12627 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13933 + 9 6PY 0.00000 -0.38283 -0.01422 0.00000 0.00000 + 10 6PZ 0.46412 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.15985 + 12 7PY 0.00000 0.03735 -0.13039 0.00000 0.00000 + 13 7PZ -0.24656 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.23116 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.39346 + 16 8D-1 0.00000 0.98410 0.03598 0.00000 0.00000 + 17 8D+2 0.58607 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.39915 0.00000 + 19 2 H 1S 0.94855 1.00010 0.14703 0.00000 0.00000 + 20 2S -0.71526 -0.53111 -0.12262 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.74517 0.76472 + 22 3PY 0.07206 -0.03797 0.60377 0.00000 0.00000 + 23 3PZ -0.00016 -0.09744 0.38973 0.00000 0.00000 + 24 3 H 1S 0.94855 -1.00010 -0.14703 0.00000 0.00000 + 25 2S -0.71526 0.53111 0.12262 0.00000 0.00000 + 26 3PX 0.00000 0.00000 0.00000 -0.74517 0.76472 + 27 3PY -0.07206 -0.03797 0.60377 0.00000 0.00000 + 28 3PZ -0.00016 0.09744 -0.38973 0.00000 0.00000 + 26 27 28 + (A1)--V (B2)--V (A1)--V + Eigenvalues -- 1.81282 2.17000 2.20544 + 1 1 Si 1S -0.01008 0.00000 0.02997 + 2 2S -0.01013 0.00000 -0.10120 + 3 3S -0.22757 0.00000 0.42569 + 4 4S 0.11856 0.00000 1.05273 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.15943 0.00000 + 7 5PZ 0.00236 0.00000 0.14181 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.90665 0.00000 + 10 6PZ 0.08821 0.00000 -0.80820 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.44366 0.00000 + 13 7PZ -0.21656 0.00000 -0.46696 + 14 8D 0 0.46991 0.00000 0.39567 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.99968 0.00000 + 17 8D+2 0.29398 0.00000 -0.36794 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05125 0.43259 -0.30197 + 20 2S 0.03314 0.67282 -0.72709 + 21 3PX 0.00000 0.00000 0.00000 + 22 3PY 0.35489 -0.58417 0.83778 + 23 3PZ 0.71153 0.80244 -0.45345 + 24 3 H 1S -0.05125 -0.43259 -0.30197 + 25 2S 0.03314 -0.67282 -0.72709 + 26 3PX 0.00000 0.00000 0.00000 + 27 3PY -0.35489 -0.58417 -0.83778 + 28 3PZ 0.71153 -0.80244 -0.45345 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07593 + 2 2S -0.29327 1.13390 + 3 3S 0.02427 -0.09729 0.24794 + 4 4S 0.03460 -0.14299 0.24056 0.29329 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000 + 14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000 + 23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000 + 28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 6 7 8 9 10 + 6 5PY 1.01261 + 7 5PZ 0.00000 1.02167 + 8 6PX 0.00000 0.00000 0.00046 + 9 6PY -0.03269 0.00000 0.00000 0.11173 + 10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147 + 11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000 + 13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333 + 14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333 + 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000 + 17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996 + 20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381 + 23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138 + 24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996 + 25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381 + 28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.02872 + 13 7PZ 0.00000 0.00000 0.11505 + 14 8D 0 0.00000 0.00000 -0.01062 0.00114 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000 + 20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000 + 23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000 + 25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000 + 28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01162 + 17 8D+2 0.00000 0.00227 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03311 -0.01252 0.00000 0.17523 + 20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00089 0.00059 0.00000 -0.00674 -0.00393 + 23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411 + 24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128 + 25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035 + 28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00030 + 23 3PZ 0.00000 -0.00030 0.00037 + 24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523 + 25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393 + 28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00030 + 28 3PZ 0.00000 0.00030 0.00037 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07593 + 2 2S -0.29327 1.13390 + 3 3S 0.02427 -0.09729 0.24794 + 4 4S 0.03460 -0.14299 0.24056 0.29329 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000 + 14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000 + 23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000 + 28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 6 7 8 9 10 + 6 5PY 1.01261 + 7 5PZ 0.00000 1.02167 + 8 6PX 0.00000 0.00000 0.00046 + 9 6PY -0.03269 0.00000 0.00000 0.11173 + 10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147 + 11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000 + 13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333 + 14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333 + 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000 + 17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996 + 20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381 + 23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138 + 24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996 + 25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381 + 28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.02872 + 13 7PZ 0.00000 0.00000 0.11505 + 14 8D 0 0.00000 0.00000 -0.01062 0.00114 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000 + 20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000 + 23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000 + 25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000 + 28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01162 + 17 8D+2 0.00000 0.00227 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03311 -0.01252 0.00000 0.17523 + 20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00089 0.00059 0.00000 -0.00674 -0.00393 + 23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411 + 24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128 + 25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035 + 28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00030 + 23 3PZ 0.00000 -0.00030 0.00037 + 24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523 + 25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393 + 28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00030 + 28 3PZ 0.00000 0.00030 0.00037 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15187 + 2 2S -0.15290 2.26780 + 3 3S -0.00140 -0.03604 0.49587 + 4 4S 0.00248 -0.07589 0.41057 0.58659 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.97544 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01249 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00058 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000 + 20 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000 + 23 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000 + 24 3 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000 + 25 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000 + 28 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000 + 6 7 8 9 10 + 6 5PY 2.02522 + 7 5PZ 0.00000 2.04333 + 8 6PX 0.00000 0.00000 0.00092 + 9 6PY -0.01919 0.00000 0.00000 0.22346 + 10 6PZ 0.00000 -0.03188 0.00000 0.00000 0.32293 + 11 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000 + 12 7PY -0.00462 0.00000 0.00000 0.07177 0.00000 + 13 7PZ 0.00000 -0.00988 0.00000 0.00000 0.16936 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709 + 20 2S -0.00214 -0.00187 0.00000 0.03954 0.03571 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179 + 23 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027 + 24 3 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709 + 25 2S -0.00214 -0.00187 0.00000 0.03954 0.03571 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179 + 28 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027 + 11 12 13 14 15 + 11 7PX 0.00003 + 12 7PY 0.00000 0.05744 + 13 7PZ 0.00000 0.00000 0.23010 + 14 8D 0 0.00000 0.00000 0.00000 0.00227 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000 + 20 2S 0.00000 0.03363 0.04668 0.00059 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000 + 23 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000 + 24 3 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000 + 25 2S 0.00000 0.03363 0.04668 0.00059 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000 + 28 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000 + 16 17 18 19 20 + 16 8D-1 0.02323 + 17 8D+2 0.00000 0.00455 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.02602 0.00504 0.00000 0.35045 + 20 2S 0.00890 0.00161 0.00000 0.15416 0.15526 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00027 -0.00004 0.00000 0.00000 0.00000 + 23 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000 + 24 3 H 1S 0.02602 0.00504 0.00000 -0.00042 -0.00553 + 25 2S 0.00890 0.00161 0.00000 -0.00553 -0.01222 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00027 -0.00004 0.00000 0.00006 0.00007 + 28 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00060 + 23 3PZ 0.00000 0.00000 0.00074 + 24 3 H 1S 0.00000 0.00006 0.00000 0.35045 + 25 2S 0.00000 0.00007 0.00000 0.15416 0.15526 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00060 + 28 3PZ 0.00000 0.00000 0.00074 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00216 1.00108 1.00108 0.00000 + 3 3S 0.92060 0.46030 0.46030 0.00000 + 4 4S 0.79495 0.39747 0.39747 0.00000 + 5 5PX 1.98735 0.99367 0.99367 0.00000 + 6 5PY 1.99247 0.99623 0.99623 0.00000 + 7 5PZ 1.99388 0.99694 0.99694 0.00000 + 8 6PX 0.01331 0.00665 0.00665 0.00000 + 9 6PY 0.47042 0.23521 0.23521 0.00000 + 10 6PZ 0.63013 0.31507 0.31507 0.00000 + 11 7PX -0.00065 -0.00032 -0.00032 0.00000 + 12 7PY 0.26017 0.13009 0.13009 0.00000 + 13 7PZ 0.56326 0.28163 0.28163 0.00000 + 14 8D 0 0.00726 0.00363 0.00363 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.09441 0.04720 0.04720 0.00000 + 17 8D+2 0.01800 0.00900 0.00900 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.71704 0.35852 0.35852 0.00000 + 20 2S 0.39735 0.19868 0.19868 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00528 0.00264 0.00264 0.00000 + 23 3PZ 0.00644 0.00322 0.00322 0.00000 + 24 3 H 1S 0.71704 0.35852 0.35852 0.00000 + 25 2S 0.39735 0.19868 0.19868 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00528 0.00264 0.00264 0.00000 + 28 3PZ 0.00644 0.00322 0.00322 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.079425 0.334173 0.334173 + 2 H 0.334173 0.815371 -0.023430 + 3 H 0.334173 -0.023430 0.815371 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.252228 0.000000 + 2 H -0.126114 0.000000 + 3 H -0.126114 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 50.7712 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2418 Tot= 0.2418 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1472 YY= -16.4513 ZZ= -18.6962 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.6177 YY= -0.6864 ZZ= -2.9313 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5933 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4853 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.3283 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -15.9067 YYYY= -43.7668 ZZZZ= -50.5346 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.8398 XXZZ= -11.0675 YYZZ= -15.8189 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.954547620303D+00 E-N=-7.115702439608D+02 KE= 2.899745657871D+02 + Symmetry A1 KE= 2.396155061055D+02 + Symmetry A2 KE= 1.216688132967D-34 + Symmetry B1 KE= 2.436952035862D+01 + Symmetry B2 KE= 2.598953932301D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.805086 92.241886 + 2 (A1)--O -6.149850 13.254765 + 3 (B1)--O -4.253384 12.184760 + 4 (B2)--O -4.251152 12.200798 + 5 (A1)--O -4.250031 12.208344 + 6 (A1)--O -0.674146 1.082868 + 7 (B2)--O -0.453619 0.793972 + 8 (A1)--O -0.337791 1.019891 + 9 (B1)--V 0.010238 0.660297 + 10 (B2)--V 0.154030 0.530963 + 11 (A1)--V 0.206255 0.745469 + 12 (A1)--V 0.390925 1.043913 + 13 (B2)--V 0.424134 1.335500 + 14 (A1)--V 0.462204 1.639999 + 15 (B1)--V 0.483206 1.994397 + 16 (A1)--V 0.524754 0.956750 + 17 (A2)--V 0.531515 0.956886 + 18 (B1)--V 0.535886 0.970100 + 19 (B2)--V 0.607612 1.354735 + 20 (A1)--V 0.659724 1.328664 + 21 (A1)--V 0.894805 1.906772 + 22 (B2)--V 1.067846 1.917597 + 23 (B2)--V 1.587214 1.937240 + 24 (A2)--V 1.636796 1.981249 + 25 (B1)--V 1.717921 2.082186 + 26 (A1)--V 1.812822 2.171149 + 27 (B2)--V 2.169996 2.903689 + 28 (A1)--V 2.205441 3.068556 + Total kinetic energy from orbitals= 2.899745657871D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\X,1,1.\H,1,1.52561 + 661,2,45.67372696\H,1,1.52561661,2,45.67372696,3,180.,0\\Version=ES64L + -G09RevD.01\State=1-A1\HF=-290.0183504\MP2=-290.1066834\MP3=-290.12802 + 55\PUHF=-290.0183504\PMP2-0=-290.1066834\MP4SDQ=-290.1331668\CCSD=-290 + .1351861\CCSD(T)=-290.1374325\RMSD=9.862e-09\PG=C02V [C2(Si1),SGV(H2)] + \\@ + + + AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, + THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, + THEY DO NOT REFER TO REALITY. + + -- ALBERT EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:09 2019. diff --git a/Ref/Molecules/g09/VDZ/SiH2_1A1.xyz b/Ref/Molecules/g09/VDZ/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/Ref/Molecules/g09/SiH2_3B1.inp b/Ref/Molecules/g09/VDZ/SiH2_3B1.inp similarity index 66% rename from Ref/Molecules/g09/SiH2_3B1.inp rename to Ref/Molecules/g09/VDZ/SiH2_3B1.inp index 0e7d211..c81d022 100644 --- a/Ref/Molecules/g09/SiH2_3B1.inp +++ b/Ref/Molecules/g09/VDZ/SiH2_3B1.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/SiH2_3B1.out b/Ref/Molecules/g09/VDZ/SiH2_3B1.out new file mode 100644 index 0000000..42e8a38 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiH2_3B1.out @@ -0,0 +1,1283 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_3B1.inp + Output=SiH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40043.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40044. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:09 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.48656 + A 59.20731 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.276995 0.000000 0.761021 + 3 1 0 -1.276995 0.000000 0.761021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.486563 0.000000 + 3 H 1.486563 2.553990 0.000000 + Stoichiometry H2Si(3) + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.095128 + 2 1 0 0.000000 1.276995 -0.665893 + 3 1 0 0.000000 -1.276995 -0.665893 + --------------------------------------------------------------------- + Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 + Leave Link 202 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.179765175726 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.179765175726 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.179765175726 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.179765175726 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + There are 14 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 5 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 13 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 5 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 10.1744581641 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 28 RedAO= T EigKep= 4.50D-02 NBF= 13 2 5 8 + NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 + Leave Link 302 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.663607408388 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) + (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=951976. + IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 + LenX= 33485906 LenY= 33484624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -289.989490548979 + DIIS: error= 2.91D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -289.989490548979 IErMin= 1 ErrMin= 2.91D-02 + ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02 + IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.252 Goal= None Shift= 0.000 + GapD= 0.252 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.93D-03 MaxDP=4.53D-02 OVMax= 3.50D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -289.997793628363 Delta-E= -0.008303079384 Rises=F Damp=T + DIIS: error= 1.47D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -289.997793628363 IErMin= 2 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-03 BMatP= 2.52D-02 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: -0.921D+00 0.192D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.785D+00 0.179D+01 + Gap= 0.232 Goal= None Shift= 0.000 + RMSDP=2.62D-03 MaxDP=2.95D-02 DE=-8.30D-03 OVMax= 2.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.008508839308 Delta-E= -0.010715210944 Rises=F Damp=F + DIIS: error= 6.39D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.008508839308 IErMin= 3 ErrMin= 6.39D-03 + ErrMax= 6.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 6.09D-03 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02 + Coeff-Com: -0.540D+00 0.104D+01 0.504D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.506D+00 0.971D+00 0.535D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=8.19D-04 MaxDP=6.94D-03 DE=-1.07D-02 OVMax= 9.31D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.009308006893 Delta-E= -0.000799167586 Rises=F Damp=F + DIIS: error= 3.64D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.009308006893 IErMin= 4 ErrMin= 3.64D-03 + ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.78D-04 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 + Coeff-Com: -0.212D-01 0.481D-01-0.114D+01 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.204D-01 0.464D-01-0.110D+01 0.207D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=8.91D-04 MaxDP=8.79D-03 DE=-7.99D-04 OVMax= 9.50D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -290.009741168364 Delta-E= -0.000433161471 Rises=F Damp=F + DIIS: error= 6.32D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.009741168364 IErMin= 5 ErrMin= 6.32D-04 + ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.77D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 + Coeff-Com: 0.477D-02-0.898D-02-0.114D-02-0.161D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.474D-02-0.893D-02-0.113D-02-0.160D+00 0.117D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.82D-04 MaxDP=2.16D-03 DE=-4.33D-04 OVMax= 1.58D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -290.009753167591 Delta-E= -0.000011999226 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.009753167591 IErMin= 6 ErrMin= 3.80D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 3.72D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01 + Coeff: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.58D-05 MaxDP=1.61D-04 DE=-1.20D-05 OVMax= 1.09D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -290.009753263205 Delta-E= -0.000000095614 Rises=F Damp=F + DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.009753263205 IErMin= 7 ErrMin= 1.50D-05 + ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 3.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02 + Coeff-Com: 0.104D+01 + Coeff: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02 + Coeff: 0.104D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=5.84D-06 MaxDP=7.50D-05 DE=-9.56D-08 OVMax= 4.93D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -290.009753269955 Delta-E= -0.000000006750 Rises=F Damp=F + DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.009753269955 IErMin= 8 ErrMin= 2.17D-06 + ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01 + Coeff-Com: -0.107D+00 0.112D+01 + Coeff: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01 + Coeff: -0.107D+00 0.112D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=8.15D-07 MaxDP=1.00D-05 DE=-6.75D-09 OVMax= 1.06D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -290.009753270231 Delta-E= -0.000000000276 Rises=F Damp=F + DIIS: error= 3.42D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.009753270231 IErMin= 9 ErrMin= 3.42D-07 + ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 1.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02 + Coeff-Com: -0.685D-02-0.972D-01 0.110D+01 + Coeff: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02 + Coeff: -0.685D-02-0.972D-01 0.110D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=1.14D-06 DE=-2.76D-10 OVMax= 9.30D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -290.009753270235 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 9.16D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.009753270235 IErMin=10 ErrMin= 9.16D-08 + ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 2.28D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03 + Coeff-Com: 0.262D-02-0.140D-01-0.114D+00 0.113D+01 + Coeff: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03 + Coeff: 0.262D-02-0.140D-01-0.114D+00 0.113D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=2.43D-08 MaxDP=2.28D-07 DE=-4.21D-12 OVMax= 3.09D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -290.009753270236 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.06D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.009753270236 IErMin=11 ErrMin= 2.06D-08 + ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 1.66D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04 + Coeff-Com: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01 + Coeff: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04 + Coeff: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=6.36D-09 MaxDP=5.04D-08 DE=-6.82D-13 OVMax= 7.00D-08 + + SCF Done: E(ROHF) = -290.009753270 A.U. after 11 cycles + NFock= 11 Conv=0.64D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.900114830272D+02 PE=-7.119769701983D+02 EE= 1.217812757367D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 9.60D-05 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 9.14D-05 + Range of M.O.s used for correlation: 6 28 + NBasis= 28 NAE= 9 NBE= 7 NFC= 5 NFV= 0 + NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 + Singles contribution to E2= -0.1130148445D-02 + Leave Link 801 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33363126 + LASXX= 5298 LTotXX= 5298 LenRXX= 11694 + LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 + NonZer= 16992 LenScr= 720896 LnRSAI= 31740 + LnScr1= 720896 LExtra= 0 Total= 1485226 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 33363126 + LASXX= 2940 LTotXX= 2940 LenRXX= 5346 + LTotAB= 2406 MaxLAS= 15870 LenRXY= 0 + NonZer= 8286 LenScr= 720896 LnRSAI= 15870 + LnScr1= 720896 LExtra= 0 Total= 1463008 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6617050068D-02 E2= -0.1136697271D-01 + alpha-beta T2 = 0.2795485836D-01 E2= -0.6058072128D-01 + beta-beta T2 = 0.5015736740D-03 E2= -0.9801159260D-03 + ANorm= 0.1017898302D+01 + E2 = -0.7405795836D-01 EUMP2 = -0.29008381122860D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.29000975327D+03 E(PMP2)= -0.29008381123D+03 + Leave Link 804 at Tue Mar 26 00:11:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18489713D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5074199D-02 conv= 1.00D-05. + RLE energy= -0.0726958645 + E3= -0.17116065D-01 EROMP3= -0.29010092729D+03 + E4(SDQ)= -0.37340257D-02 ROMP4(SDQ)= -0.29010466132D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.72669837E-01 E(Corr)= -290.08242311 + NORM(A)= 0.10171611D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.7028220D-01 conv= 1.00D-05. + RLE energy= -0.0754053231 + DE(Corr)= -0.89499600E-01 E(CORR)= -290.09925287 Delta=-1.68D-02 + NORM(A)= 0.10185361D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.5139080D-01 conv= 1.00D-05. + RLE energy= -0.0794975770 + DE(Corr)= -0.90201212E-01 E(CORR)= -290.09995448 Delta=-7.02D-04 + NORM(A)= 0.10209375D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2162231D-01 conv= 1.00D-05. + RLE energy= -0.1006227245 + DE(Corr)= -0.91410152E-01 E(CORR)= -290.10116342 Delta=-1.21D-03 + NORM(A)= 0.10374070D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.3522945D-02 conv= 1.00D-05. + RLE energy= -0.1017402535 + DE(Corr)= -0.97365017E-01 E(CORR)= -290.10711829 Delta=-5.95D-03 + NORM(A)= 0.10385365D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.1322620D-02 conv= 1.00D-05. + RLE energy= -0.0960611192 + DE(Corr)= -0.97666211E-01 E(CORR)= -290.10741948 Delta=-3.01D-04 + NORM(A)= 0.10333960D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.0863046D-04 conv= 1.00D-05. + RLE energy= -0.0961702121 + DE(Corr)= -0.96114921E-01 E(CORR)= -290.10586819 Delta= 1.55D-03 + NORM(A)= 0.10335287D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.5587566D-04 conv= 1.00D-05. + RLE energy= -0.0961445230 + DE(Corr)= -0.96151819E-01 E(CORR)= -290.10590509 Delta=-3.69D-05 + NORM(A)= 0.10335010D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.2038738D-05 conv= 1.00D-05. + RLE energy= -0.0961426172 + DE(Corr)= -0.96143577E-01 E(CORR)= -290.10589685 Delta= 8.24D-06 + NORM(A)= 0.10334982D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2694160D-05 conv= 1.00D-05. + RLE energy= -0.0961428971 + DE(Corr)= -0.96142835E-01 E(CORR)= -290.10589611 Delta= 7.42D-07 + NORM(A)= 0.10334983D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.8073413D-06 conv= 1.00D-05. + RLE energy= -0.0961429402 + DE(Corr)= -0.96142912E-01 E(CORR)= -290.10589618 Delta=-7.65D-08 + NORM(A)= 0.10334984D+01 + CI/CC converged in 11 iterations to DelEn=-7.65D-08 Conv= 1.00D-07 ErrA1= 4.81D-06 Conv= 1.00D-05 + Largest amplitude= 4.47D-02 + Time for triples= 3.05 seconds. + T4(CCSD)= -0.19167576D-02 + T5(CCSD)= 0.51522692D-04 + CCSD(T)= -0.29010776142D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) + (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139 + Alpha occ. eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 + Alpha virt. eigenvalues -- 0.15285 0.15993 0.35492 0.40255 0.42467 + Alpha virt. eigenvalues -- 0.43909 0.48638 0.48651 0.48747 0.59902 + Alpha virt. eigenvalues -- 0.61797 0.90238 1.07397 1.56096 1.64162 + Alpha virt. eigenvalues -- 1.69779 1.82198 2.09354 2.26589 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139 + 1 1 Si 1S 1.00084 -0.26480 0.00000 0.00009 0.00000 + 2 2S -0.00314 1.03239 0.00000 -0.00033 0.00000 + 3 3S 0.00058 0.03109 0.00000 0.00009 0.00000 + 4 4S -0.00036 -0.01431 0.00000 0.00058 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99465 + 6 5PY 0.00000 0.00000 0.99453 0.00000 0.00000 + 7 5PZ 0.00001 0.00054 0.00000 0.99446 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01859 + 9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000 + 10 6PZ -0.00004 -0.00056 0.00000 0.01903 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00291 + 12 7PY 0.00000 0.00000 -0.00364 0.00000 0.00000 + 13 7PZ 0.00005 0.00142 0.00000 -0.00332 0.00000 + 14 8D 0 -0.00001 -0.00007 0.00000 0.00010 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 16 8D-1 0.00000 0.00000 0.00039 0.00000 0.00000 + 17 8D+2 -0.00003 -0.00021 0.00000 -0.00010 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00007 -0.00094 0.00096 -0.00054 0.00000 + 20 2S 0.00007 0.00286 0.00114 -0.00060 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00004 0.00015 -0.00083 0.00045 0.00000 + 23 3PZ -0.00003 -0.00021 0.00049 -0.00029 0.00000 + 24 3 H 1S -0.00007 -0.00094 -0.00096 -0.00054 0.00000 + 25 2S 0.00007 0.00286 -0.00114 -0.00060 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY -0.00004 -0.00015 -0.00083 -0.00045 0.00000 + 28 3PZ -0.00003 -0.00021 -0.00049 -0.00029 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 0.15285 + 1 1 Si 1S 0.05198 0.00000 0.03565 0.00000 0.02624 + 2 2S -0.20949 0.00000 -0.15005 0.00000 -0.15114 + 3 3S 0.38975 0.00000 0.28044 0.00000 0.13927 + 4 4S 0.24127 0.00000 0.49504 0.00000 1.67716 + 5 5PX 0.00000 0.00000 0.00000 -0.21624 0.00000 + 6 5PY 0.00000 -0.16275 0.00000 0.00000 0.00000 + 7 5PZ 0.06238 0.00000 -0.18133 0.00000 0.06788 + 8 6PX 0.00000 0.00000 0.00000 0.52813 0.00000 + 9 6PY 0.00000 0.34420 0.00000 0.00000 0.00000 + 10 6PZ -0.12332 0.00000 0.44266 0.00000 -0.12041 + 11 7PX 0.00000 0.00000 0.00000 0.59397 0.00000 + 12 7PY 0.00000 0.15082 0.00000 0.00000 0.00000 + 13 7PZ -0.06004 0.00000 0.32942 0.00000 -1.15273 + 14 8D 0 -0.00975 0.00000 0.04085 0.00000 0.01843 + 15 8D+1 0.00000 0.00000 0.00000 0.04627 0.00000 + 16 8D-1 0.00000 -0.08191 0.00000 0.00000 0.00000 + 17 8D+2 -0.03865 0.00000 0.08491 0.00000 0.11022 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.25126 0.31354 -0.13913 0.00000 -0.13676 + 20 2S 0.10093 0.18389 -0.16178 0.00000 -1.24602 + 21 3PX 0.00000 0.00000 0.00000 0.01274 0.00000 + 22 3PY -0.01957 -0.01328 0.00429 0.00000 -0.00168 + 23 3PZ 0.00965 0.01127 0.00682 0.00000 -0.01241 + 24 3 H 1S 0.25126 -0.31354 -0.13913 0.00000 -0.13676 + 25 2S 0.10093 -0.18389 -0.16178 0.00000 -1.24602 + 26 3PX 0.00000 0.00000 0.00000 0.01274 0.00000 + 27 3PY 0.01957 -0.01328 -0.00429 0.00000 0.00168 + 28 3PZ 0.00965 -0.01127 0.00682 0.00000 -0.01241 + 11 12 13 14 15 + (B2)--V (A1)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 0.15993 0.35492 0.40255 0.42467 0.43909 + 1 1 Si 1S 0.00000 0.06455 0.00000 -0.03471 0.00000 + 2 2S 0.00000 0.12041 0.00000 -0.08194 0.00000 + 3 3S 0.00000 1.41223 0.00000 -0.79975 0.00000 + 4 4S 0.00000 -1.34365 0.00000 1.35390 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.28062 + 6 5PY -0.08286 0.00000 -0.22489 0.00000 0.00000 + 7 5PZ 0.00000 0.04913 0.00000 0.25388 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 1.24347 + 9 6PY 0.14664 0.00000 1.00036 0.00000 0.00000 + 10 6PZ 0.00000 -0.25548 0.00000 -1.11611 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.16429 + 12 7PY 1.83085 0.00000 -0.42963 0.00000 0.00000 + 13 7PZ 0.00000 0.31525 0.00000 0.78906 0.00000 + 14 8D 0 0.00000 -0.06487 0.00000 -0.06179 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.11006 + 16 8D-1 0.10796 0.00000 -0.19637 0.00000 0.00000 + 17 8D+2 0.00000 -0.30600 0.00000 0.00734 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.11988 0.26200 0.25715 0.08668 0.00000 + 20 2S -1.30172 -0.25997 -0.73998 -0.47186 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.01936 + 22 3PY 0.01586 -0.00232 -0.00079 -0.00913 0.00000 + 23 3PZ 0.00419 0.00994 0.00795 -0.01575 0.00000 + 24 3 H 1S 0.11988 0.26200 -0.25715 0.08668 0.00000 + 25 2S 1.30172 -0.25997 0.73998 -0.47186 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.01936 + 27 3PY 0.01586 0.00232 -0.00079 0.00913 0.00000 + 28 3PZ -0.00419 0.00994 -0.00795 -0.01575 0.00000 + 16 17 18 19 20 + (A2)--V (A1)--V (B1)--V (B2)--V (A1)--V + Eigenvalues -- 0.48638 0.48651 0.48747 0.59902 0.61797 + 1 1 Si 1S 0.00000 -0.00035 0.00000 0.00000 -0.05224 + 2 2S 0.00000 0.00972 0.00000 0.00000 -0.17776 + 3 3S 0.00000 0.01442 0.00000 0.00000 -1.30733 + 4 4S 0.00000 -0.08389 0.00000 0.00000 3.36469 + 5 5PX 0.00000 0.00000 0.03606 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.15570 0.00000 + 7 5PZ 0.00000 0.01706 0.00000 0.00000 -0.10223 + 8 6PX 0.00000 0.00000 -0.14410 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.63215 0.00000 + 10 6PZ 0.00000 -0.07083 0.00000 0.00000 0.41649 + 11 7PX 0.00000 0.00000 0.10309 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 2.03711 0.00000 + 13 7PZ 0.00000 0.09618 0.00000 0.00000 -1.28378 + 14 8D 0 0.00000 0.96797 0.00000 0.00000 -0.10122 + 15 8D+1 0.00000 0.00000 0.97994 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.96819 0.00000 + 17 8D+2 0.00000 -0.13420 0.00000 0.00000 -0.85987 + 18 8D-2 0.96652 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.02731 0.00000 0.25730 0.26789 + 20 2S 0.00000 0.03131 0.00000 -1.71375 -1.79771 + 21 3PX 0.05420 0.00000 -0.03738 0.00000 0.00000 + 22 3PY 0.00000 -0.02359 0.00000 0.05649 0.06549 + 23 3PZ 0.00000 -0.03494 0.00000 -0.05618 -0.01848 + 24 3 H 1S 0.00000 0.02731 0.00000 -0.25730 0.26789 + 25 2S 0.00000 0.03131 0.00000 1.71375 -1.79771 + 26 3PX -0.05420 0.00000 -0.03738 0.00000 0.00000 + 27 3PY 0.00000 0.02359 0.00000 0.05649 -0.06549 + 28 3PZ 0.00000 -0.03494 0.00000 0.05618 -0.01848 + 21 22 23 24 25 + (A1)--V (B2)--V (B2)--V (B1)--V (A2)--V + Eigenvalues -- 0.90238 1.07397 1.56096 1.64162 1.69779 + 1 1 Si 1S -0.02089 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.08070 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.21382 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.20782 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.04780 0.00000 + 6 5PY 0.00000 0.14114 0.00968 0.00000 0.00000 + 7 5PZ -0.09993 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 -0.16849 0.00000 + 9 6PY 0.00000 -0.51163 -0.04475 0.00000 0.00000 + 10 6PZ 0.38629 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.14740 0.00000 + 12 7PY 0.00000 0.00693 -0.13822 0.00000 0.00000 + 13 7PZ -0.09994 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.08252 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.30236 0.00000 + 16 8D-1 0.00000 0.83090 -0.35179 0.00000 0.00000 + 17 8D+2 0.80003 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.51161 + 19 2 H 1S 0.95712 1.00627 -0.18356 0.00000 0.00000 + 20 2S -0.56907 -0.52430 0.17126 0.00000 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.75165 0.77145 + 22 3PY 0.00511 0.13306 0.32829 0.00000 0.00000 + 23 3PZ -0.05496 0.02403 0.65003 0.00000 0.00000 + 24 3 H 1S 0.95712 -1.00627 0.18356 0.00000 0.00000 + 25 2S -0.56907 0.52430 -0.17126 0.00000 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.75165 -0.77145 + 27 3PY -0.00511 0.13306 0.32829 0.00000 0.00000 + 28 3PZ -0.05496 -0.02403 -0.65003 0.00000 0.00000 + 26 27 28 + (A1)--V (A1)--V (B2)--V + Eigenvalues -- 1.82198 2.09354 2.26589 + 1 1 Si 1S -0.00046 0.03404 0.00000 + 2 2S -0.00192 -0.07142 0.00000 + 3 3S -0.00617 0.58444 0.00000 + 4 4S 0.18106 0.89887 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.19537 + 7 5PZ 0.04080 0.09124 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.21892 + 10 6PZ -0.15739 -0.60608 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.52826 + 13 7PZ -0.19474 -0.22598 0.00000 + 14 8D 0 0.45817 -0.15776 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -1.01004 + 17 8D+2 0.27011 -0.65520 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.11424 -0.29513 -0.56339 + 20 2S -0.17616 -0.69180 -0.70864 + 21 3PX 0.00000 0.00000 0.00000 + 22 3PY 0.46689 0.76294 0.92042 + 23 3PZ 0.64469 -0.57009 -0.46331 + 24 3 H 1S 0.11424 -0.29513 0.56339 + 25 2S -0.17616 -0.69180 0.70864 + 26 3PX 0.00000 0.00000 0.00000 + 27 3PY -0.46689 -0.76294 0.92042 + 28 3PZ 0.64469 -0.57009 0.46331 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07578 + 2 2S -0.29276 1.13224 + 3 3S 0.02261 -0.09164 0.23152 + 4 4S 0.03362 -0.13960 0.23242 0.30348 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.03609 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00327 0.01437 -0.02643 -0.07415 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09571 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00948 -0.04117 0.07606 0.18940 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13134 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00829 -0.03539 0.06903 0.14857 0.00000 + 14 8D 0 0.00096 -0.00416 0.00766 0.01787 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00990 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00104 -0.00486 0.00874 0.03271 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000 + 20 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275 + 22 3PY -0.00086 0.00361 -0.00642 -0.00260 0.00000 + 23 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000 + 24 3 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000 + 25 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275 + 27 3PY 0.00086 -0.00361 0.00642 0.00260 0.00000 + 28 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000 + 6 7 8 9 10 + 6 5PY 1.01558 + 7 5PZ 0.00000 1.02572 + 8 6PX 0.00000 0.00000 0.27927 + 9 6PY -0.03788 0.00000 0.00000 0.11881 + 10 6PZ 0.00000 -0.06904 0.00000 0.00000 0.21152 + 11 7PX 0.00000 0.00000 0.31364 0.00000 0.00000 + 12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000 + 13 7PZ 0.00000 -0.06678 0.00000 0.00000 0.15316 + 14 8D 0 0.00000 -0.00792 0.00000 0.00000 0.01929 + 15 8D+1 0.00000 0.00000 0.02444 0.00000 0.00000 + 16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000 + 17 8D+2 0.00000 -0.01791 0.00000 0.00000 0.04235 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05007 0.04036 0.00000 0.10794 -0.09258 + 20 2S -0.02880 0.03503 0.00000 0.06332 -0.08407 + 21 3PX 0.00000 0.00000 0.00673 0.00000 0.00000 + 22 3PY 0.00134 -0.00155 0.00000 -0.00459 0.00432 + 23 3PZ -0.00135 -0.00092 0.00000 0.00389 0.00182 + 24 3 H 1S 0.05007 0.04036 0.00000 -0.10794 -0.09258 + 25 2S 0.02880 0.03503 0.00000 -0.06332 -0.08407 + 26 3PX 0.00000 0.00000 0.00673 0.00000 0.00000 + 27 3PY 0.00134 0.00155 0.00000 -0.00459 -0.00432 + 28 3PZ 0.00135 -0.00092 0.00000 -0.00389 0.00182 + 11 12 13 14 15 + 11 7PX 0.35281 + 12 7PY 0.00000 0.02276 + 13 7PZ 0.00000 0.00000 0.11213 + 14 8D 0 0.00000 0.00000 0.01404 0.00176 + 15 8D+1 0.02749 0.00000 0.00000 0.00000 0.00214 + 16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.03029 0.00385 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04728 -0.06092 -0.00813 0.00000 + 20 2S 0.00000 0.02773 -0.05935 -0.00759 0.00000 + 21 3PX 0.00757 0.00000 0.00000 0.00000 0.00059 + 22 3PY 0.00000 -0.00200 0.00259 0.00037 0.00000 + 23 3PZ 0.00000 0.00170 0.00167 0.00018 0.00000 + 24 3 H 1S 0.00000 -0.04728 -0.06092 -0.00813 0.00000 + 25 2S 0.00000 -0.02773 -0.05935 -0.00759 0.00000 + 26 3PX 0.00757 0.00000 0.00000 0.00000 0.00059 + 27 3PY 0.00000 -0.00200 -0.00259 -0.00037 0.00000 + 28 3PZ 0.00000 -0.00170 0.00167 0.00018 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00671 + 17 8D+2 0.00000 0.00870 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02568 -0.02153 0.00000 0.18080 + 20 2S -0.01506 -0.01764 0.00000 0.10552 0.07018 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00109 0.00112 0.00000 -0.00968 -0.00511 + 23 3PZ -0.00092 0.00021 0.00000 0.00501 0.00194 + 24 3 H 1S 0.02568 -0.02153 0.00000 -0.01582 -0.00979 + 25 2S 0.01506 -0.01764 0.00000 -0.00979 0.00255 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00109 -0.00112 0.00000 0.00135 0.00023 + 28 3PZ 0.00092 0.00021 0.00000 -0.00206 -0.00220 + 21 22 23 24 25 + 21 3PX 0.00016 + 22 3PY 0.00000 0.00058 + 23 3PZ 0.00000 -0.00031 0.00027 + 24 3 H 1S 0.00000 -0.00135 -0.00206 0.18080 + 25 2S 0.00000 -0.00023 -0.00220 0.10552 0.07018 + 26 3PX 0.00016 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00022 0.00001 0.00968 0.00511 + 28 3PZ 0.00000 -0.00001 0.00001 0.00501 0.00194 + 26 27 28 + 26 3PX 0.00016 + 27 3PY 0.00000 0.00058 + 28 3PZ 0.00000 0.00031 0.00027 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07450 + 2 2S -0.28741 1.10972 + 3 3S 0.01261 -0.04956 0.15287 + 4 4S 0.01597 -0.06532 0.09359 0.05841 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98933 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00320 -0.01284 0.02442 0.01561 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01849 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00630 0.02525 -0.04808 -0.02973 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00289 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00345 0.01404 -0.02336 -0.01451 0.00000 + 14 8D 0 -0.00049 0.00197 -0.00380 -0.00235 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00199 0.00788 -0.01507 -0.00932 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000 + 20 2S 0.00456 -0.01819 0.03943 0.02431 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00102 0.00426 -0.00762 -0.00472 0.00000 + 23 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000 + 24 3 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000 + 25 2S 0.00456 -0.01819 0.03943 0.02431 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00102 -0.00426 0.00762 0.00472 0.00000 + 28 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000 + 6 7 8 9 10 + 6 5PY 1.01558 + 7 5PZ 0.00000 0.99283 + 8 6PX 0.00000 0.00000 0.00035 + 9 6PY -0.03788 0.00000 0.00000 0.11881 + 10 6PZ 0.00000 0.01123 0.00000 0.00000 0.01557 + 11 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 + 12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000 + 13 7PZ 0.00000 -0.00704 0.00000 0.00000 0.00734 + 14 8D 0 0.00000 -0.00051 0.00000 0.00000 0.00120 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000 + 17 8D+2 0.00000 -0.00251 0.00000 0.00000 0.00477 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.05007 0.01514 0.00000 0.10794 -0.03100 + 20 2S -0.02880 0.00570 0.00000 0.06332 -0.01246 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00134 -0.00077 0.00000 -0.00459 0.00242 + 23 3PZ -0.00135 0.00032 0.00000 0.00389 -0.00120 + 24 3 H 1S 0.05007 0.01514 0.00000 -0.10794 -0.03100 + 25 2S 0.02880 0.00570 0.00000 -0.06332 -0.01246 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00134 0.00077 0.00000 -0.00459 -0.00242 + 28 3PZ 0.00135 0.00032 0.00000 -0.00389 -0.00120 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.02276 + 13 7PZ 0.00000 0.00000 0.00362 + 14 8D 0 0.00000 0.00000 0.00058 0.00010 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00232 0.00038 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04728 -0.01508 -0.00245 0.00000 + 20 2S 0.00000 0.02773 -0.00605 -0.00098 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00200 0.00117 0.00019 0.00000 + 23 3PZ 0.00000 0.00170 -0.00058 -0.00009 0.00000 + 24 3 H 1S 0.00000 -0.04728 -0.01508 -0.00245 0.00000 + 25 2S 0.00000 -0.02773 -0.00605 -0.00098 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00200 -0.00117 -0.00019 0.00000 + 28 3PZ 0.00000 -0.00170 -0.00058 -0.00009 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00671 + 17 8D+2 0.00000 0.00149 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02568 -0.00971 0.00000 0.16144 + 20 2S -0.01506 -0.00390 0.00000 0.08302 0.04401 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00109 0.00076 0.00000 -0.00908 -0.00442 + 23 3PZ -0.00092 -0.00037 0.00000 0.00596 0.00305 + 24 3 H 1S 0.02568 -0.00971 0.00000 -0.03518 -0.03230 + 25 2S 0.01506 -0.00390 0.00000 -0.03230 -0.02362 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00109 -0.00076 0.00000 0.00075 -0.00047 + 28 3PZ 0.00092 -0.00037 0.00000 -0.00111 -0.00110 + 21 22 23 24 25 + 21 3PX 0.00000 + 22 3PY 0.00000 0.00056 + 23 3PZ 0.00000 -0.00034 0.00022 + 24 3 H 1S 0.00000 -0.00075 -0.00111 0.16144 + 25 2S 0.00000 0.00047 -0.00110 0.08302 0.04401 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00021 0.00004 0.00908 0.00442 + 28 3PZ 0.00000 -0.00004 -0.00003 0.00596 0.00305 + 26 27 28 + 26 3PX 0.00000 + 27 3PY 0.00000 0.00056 + 28 3PZ 0.00000 0.00034 0.00022 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15028 + 2 2S -0.15123 2.24196 + 3 3S -0.00102 -0.02615 0.38439 + 4 4S 0.00177 -0.05438 0.27820 0.36189 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02541 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02266 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01082 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000 + 20 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000 + 23 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000 + 24 3 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000 + 25 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 27 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000 + 28 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000 + 6 7 8 9 10 + 6 5PY 2.03117 + 7 5PZ 0.00000 2.01855 + 8 6PX 0.00000 0.00000 0.27962 + 9 6PY -0.02223 0.00000 0.00000 0.23762 + 10 6PZ 0.00000 -0.01697 0.00000 0.00000 0.22709 + 11 7PX 0.00000 0.00000 0.19915 0.00000 0.00000 + 12 7PY -0.00454 0.00000 0.00000 0.06585 0.00000 + 13 7PZ 0.00000 -0.00595 0.00000 0.00000 0.10193 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500 + 20 2S -0.00230 -0.00097 0.00000 0.04179 0.01898 + 21 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 + 22 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145 + 23 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001 + 24 3 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500 + 25 2S -0.00230 -0.00097 0.00000 0.04179 0.01898 + 26 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 + 27 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145 + 28 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001 + 11 12 13 14 15 + 11 7PX 0.35282 + 12 7PY 0.00000 0.04552 + 13 7PZ 0.00000 0.00000 0.11575 + 14 8D 0 0.00000 0.00000 0.00000 0.00186 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00214 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000 + 20 2S 0.00000 0.03021 0.02123 0.00020 0.00000 + 21 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010 + 22 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000 + 23 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000 + 24 3 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000 + 25 2S 0.00000 0.03021 0.02123 0.00020 0.00000 + 26 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010 + 27 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000 + 28 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01342 + 17 8D+2 0.00000 0.01020 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01819 0.00928 0.00000 0.34224 + 20 2S 0.00494 0.00296 0.00000 0.12912 0.11420 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00049 0.00009 0.00000 0.00000 0.00000 + 23 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000 + 24 3 H 1S 0.01819 0.00928 0.00000 -0.00019 -0.00297 + 25 2S 0.00494 0.00296 0.00000 -0.00297 -0.00509 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00049 0.00009 0.00000 0.00001 -0.00001 + 28 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00016 + 22 3PY 0.00000 0.00114 + 23 3PZ 0.00000 0.00000 0.00049 + 24 3 H 1S 0.00000 0.00001 0.00000 0.34224 + 25 2S 0.00000 -0.00001 0.00000 0.12912 0.11420 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 + 26 3PX 0.00016 + 27 3PY 0.00000 0.00114 + 28 3PZ 0.00000 0.00000 0.00049 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00006 1.00003 1.00003 -0.00001 + 2 2S 2.00055 1.00091 0.99964 0.00127 + 3 3S 0.75872 0.44122 0.31750 0.12372 + 4 4S 0.58345 0.38949 0.19396 0.19552 + 5 5PX 1.99188 0.99736 0.99452 0.00284 + 6 5PY 1.99303 0.99651 0.99651 0.00000 + 7 5PZ 1.99146 0.99680 0.99466 0.00213 + 8 6PX 0.45806 0.45232 0.00574 0.44659 + 9 6PY 0.51869 0.25934 0.25934 0.00000 + 10 6PZ 0.40295 0.36098 0.04197 0.31901 + 11 7PX 0.54362 0.54388 -0.00026 0.54414 + 12 7PY 0.24196 0.12098 0.12098 0.00000 + 13 7PZ 0.29065 0.27187 0.01878 0.25309 + 14 8D 0 0.00314 0.00276 0.00039 0.00237 + 15 8D+1 0.00194 0.00194 0.00000 0.00194 + 16 8D-1 0.06048 0.03024 0.03024 0.00000 + 17 8D+2 0.03493 0.02637 0.00856 0.01781 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.70028 0.36569 0.33460 0.03109 + 20 2S 0.34688 0.17880 0.16808 0.01072 + 21 3PX 0.00225 0.00225 0.00000 0.00225 + 22 3PY 0.00872 0.00440 0.00432 0.00008 + 23 3PZ 0.00408 0.00236 0.00172 0.00064 + 24 3 H 1S 0.70028 0.36569 0.33460 0.03109 + 25 2S 0.34688 0.17880 0.16808 0.01072 + 26 3PX 0.00225 0.00225 0.00000 0.00225 + 27 3PY 0.00872 0.00440 0.00432 0.00008 + 28 3PZ 0.00408 0.00236 0.00172 0.00064 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.161598 0.356984 0.356984 + 2 H 0.356984 0.716469 -0.011235 + 3 H 0.356984 -0.011235 0.716469 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 1.993348 -0.041461 -0.041461 + 2 H -0.041461 0.076586 0.009661 + 3 H -0.041461 0.009661 0.076586 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.124435 1.910427 + 2 H -0.062218 0.044787 + 3 H -0.062218 0.044787 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 50.1861 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2477 Tot= 0.2477 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.5372 YY= -15.3703 ZZ= -15.0612 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8810 YY= 0.2859 ZZ= 0.5950 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2011 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4673 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.7053 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -32.2927 YYYY= -44.2836 ZZZZ= -32.0871 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.1051 XXZZ= -10.8253 YYZZ= -12.4336 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.017445816410D+01 E-N=-7.119769702735D+02 KE= 2.900114830272D+02 + Symmetry A1 KE= 2.386044926003D+02 + Symmetry A2 KE= 2.806707041508D-34 + Symmetry B1 KE= 2.534742176783D+01 + Symmetry B2 KE= 2.605956865914D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.800416 92.240949 + 2 (A1)--O -6.151515 13.252117 + 3 (B2)--O -4.262481 12.199962 + 4 (A1)--O -4.259428 12.198558 + 5 (B1)--O -4.251390 12.203071 + 6 (A1)--O -0.727982 1.048502 + 7 (B2)--O -0.513058 0.829823 + 8 (A1)--O -0.388843 1.124239 + 9 (B1)--O -0.303357 0.941280 + 10 (A1)--V 0.152847 0.698022 + 11 (B2)--V 0.159935 0.485527 + 12 (A1)--V 0.354921 1.103585 + 13 (B2)--V 0.402547 1.287921 + 14 (A1)--V 0.424670 1.611245 + 15 (B1)--V 0.439091 1.690825 + 16 (A2)--V 0.486376 0.955888 + 17 (A1)--V 0.486515 0.961633 + 18 (B1)--V 0.487470 0.974471 + 19 (B2)--V 0.599025 1.316779 + 20 (A1)--V 0.617966 1.341568 + 21 (A1)--V 0.902378 1.873781 + 22 (B2)--V 1.073971 2.068987 + 23 (B2)--V 1.560962 1.944954 + 24 (B1)--V 1.641620 2.034086 + 25 (A2)--V 1.697795 2.069228 + 26 (A1)--V 1.821983 2.212485 + 27 (A1)--V 2.093538 2.862083 + 28 (B2)--V 2.265886 3.208257 + Total kinetic energy from orbitals= 2.920770011643D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 1.03059 -457.95769 -163.41069 -152.75824 + 2 H(1) 0.01803 40.29226 14.37728 13.44005 + 3 H(1) 0.01803 40.29226 14.37728 13.44005 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.055822 -1.387489 0.331667 + 2 Atom -0.006701 0.012319 -0.005618 + 3 Atom -0.006701 0.012319 -0.005618 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.028006 + 3 Atom 0.000000 0.000000 0.028006 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3875 147.190 52.521 49.097 0.0000 1.0000 0.0000 + 1 Si(29) Bbb 0.3317 -35.185 -12.555 -11.736 0.0000 0.0000 1.0000 + Bcc 1.0558 -112.006 -39.966 -37.361 1.0000 0.0000 0.0000 + + Baa -0.0261 -13.902 -4.961 -4.637 0.0000 0.5895 0.8078 + 2 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000 + Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 -0.5895 + + Baa -0.0261 -13.902 -4.961 -4.637 0.0000 -0.5895 0.8078 + 3 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000 + Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 0.5895 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2Si1(3)\LOOS\26-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.48 + 656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES + 64L-G09RevD.01\State=3-B1\HF=-290.0097533\MP2=-290.0838112\MP3=-290.10 + 09273\PUHF=-290.0097533\PMP2-0=-290.0838112\MP4SDQ=-290.1046613\CCSD=- + 290.1058962\CCSD(T)=-290.1077614\RMSD=6.356e-09\PG=C02V [C2(Si1),SGV(H + 2)]\\@ + + + I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. + -- LINUS OF PEANUTS + Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:22 2019. diff --git a/Ref/Molecules/g09/VDZ/SiH2_3B1.xyz b/Ref/Molecules/g09/VDZ/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/Ref/Molecules/g09/SiH3.inp b/Ref/Molecules/g09/VDZ/SiH3.inp similarity index 74% rename from Ref/Molecules/g09/SiH3.inp rename to Ref/Molecules/g09/VDZ/SiH3.inp index 740379a..abc5ba8 100644 --- a/Ref/Molecules/g09/SiH3.inp +++ b/Ref/Molecules/g09/VDZ/SiH3.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/SiH3.out b/Ref/Molecules/g09/VDZ/SiH3.out new file mode 100644 index 0000000..85f4833 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiH3.out @@ -0,0 +1,1480 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH3.inp + Output=SiH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40045.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40046. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:22 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Si + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.48481 + BETA 107.8909 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 28 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.413007 0.000000 -0.456141 + 3 1 0 -0.706504 -1.223700 -0.456141 + 4 1 0 -0.706504 1.223700 -0.456141 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 Si 0.000000 + 2 H 1.484808 0.000000 + 3 H 1.484808 2.447400 0.000000 + 4 H 1.484808 2.447400 2.447400 0.000000 + Stoichiometry H3Si(2) + Framework group C3V[C3(Si),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.080495 + 2 1 0 0.000000 1.413007 -0.375646 + 3 1 0 1.223700 -0.706504 -0.375646 + 4 1 0 -1.223700 -0.706504 -0.375646 + --------------------------------------------------------------------- + Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 + Leave Link 202 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 65 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.152114449914 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.152114449914 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.152114449914 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.152114449914 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.670196653469 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.670196653469 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.670196653469 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of A' symmetry. + There are 11 symmetry adapted cartesian basis functions of A" symmetry. + There are 22 symmetry adapted basis functions of A' symmetry. + There are 11 symmetry adapted basis functions of A" symmetry. + 33 basis functions, 92 primitive gaussians, 34 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 15.6172260609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 33 RedAO= T EigKep= 2.36D-02 NBF= 22 11 + NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 + Leave Link 302 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -290.343523312241 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state of the initial guess is 2-A1. + Leave Link 401 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1035203. + IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450 + LenX= 33369450 LenY= 33367853 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.601797704543 + DIIS: error= 3.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.601797704543 IErMin= 1 ErrMin= 3.46D-02 + ErrMax= 3.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 2.82D-02 + IDIUse=3 WtCom= 6.54D-01 WtEn= 3.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.276 Goal= None Shift= 0.000 + GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.22D-03 MaxDP=6.94D-02 OVMax= 7.80D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.611294604153 Delta-E= -0.009496899610 Rises=F Damp=T + DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.611294604153 IErMin= 2 ErrMin= 1.77D-02 + ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-03 BMatP= 2.82D-02 + IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 + Coeff-Com: -0.997D+00 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.820D+00 0.182D+01 + Gap= 0.258 Goal= None Shift= 0.000 + RMSDP=2.77D-03 MaxDP=3.04D-02 DE=-9.50D-03 OVMax= 2.70D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.622711580518 Delta-E= -0.011416976365 Rises=F Damp=F + DIIS: error= 6.71D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.622711580518 IErMin= 3 ErrMin= 6.71D-03 + ErrMax= 6.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 7.37D-03 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.71D-02 + Coeff-Com: -0.489D+00 0.915D+00 0.574D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.456D+00 0.854D+00 0.602D+00 + Gap= 0.259 Goal= None Shift= 0.000 + RMSDP=1.50D-03 MaxDP=3.17D-02 DE=-1.14D-02 OVMax= 2.19D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.623354122983 Delta-E= -0.000642542465 Rises=F Damp=F + DIIS: error= 3.39D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.623354122983 IErMin= 4 ErrMin= 3.39D-03 + ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 3.79D-04 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 + Coeff-Com: -0.199D-01 0.457D-01-0.882D+00 0.186D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.193D-01 0.441D-01-0.852D+00 0.183D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.04D-03 MaxDP=2.10D-02 DE=-6.43D-04 OVMax= 1.97D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -290.623613289939 Delta-E= -0.000259166956 Rises=F Damp=F + DIIS: error= 5.92D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.623613289939 IErMin= 5 ErrMin= 5.92D-04 + ErrMax= 5.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.64D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 + Coeff-Com: 0.639D-02-0.116D-01-0.784D-01-0.343D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.635D-02-0.116D-01-0.780D-01-0.341D-01 0.112D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=2.25D-04 MaxDP=4.09D-03 DE=-2.59D-04 OVMax= 4.24D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -290.623621790695 Delta-E= -0.000008500756 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.623621790695 IErMin= 6 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01 + Coeff: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=4.82D-04 DE=-8.50D-06 OVMax= 1.58D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -290.623621835061 Delta-E= -0.000000044366 Rises=F Damp=F + DIIS: error= 1.45D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.623621835061 IErMin= 7 ErrMin= 1.45D-05 + ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 1.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02 + Coeff-Com: 0.105D+01 + Coeff: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02 + Coeff: 0.105D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=6.99D-06 MaxDP=1.02D-04 DE=-4.44D-08 OVMax= 1.25D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -290.623621841995 Delta-E= -0.000000006934 Rises=F Damp=F + DIIS: error= 1.46D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.623621841995 IErMin= 8 ErrMin= 1.46D-06 + ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 2.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01 + Coeff-Com: -0.238D+00 0.124D+01 + Coeff: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01 + Coeff: -0.238D+00 0.124D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=7.55D-07 MaxDP=1.94D-05 DE=-6.93D-09 OVMax= 8.77D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -290.623621842062 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.623621842062 IErMin= 9 ErrMin= 1.46D-07 + ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 3.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02 + Coeff-Com: 0.293D-01-0.202D+00 0.117D+01 + Coeff: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02 + Coeff: 0.293D-01-0.202D+00 0.117D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=4.63D-08 MaxDP=7.63D-07 DE=-6.71D-11 OVMax= 9.75D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.623621842063 IErMin=10 ErrMin= 1.35D-08 + ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-15 BMatP= 3.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03 + Coeff-Com: 0.505D-02-0.277D-01-0.339D-01 0.106D+01 + Coeff: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03 + Coeff: 0.505D-02-0.277D-01-0.339D-01 0.106D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=2.75D-07 DE=-6.82D-13 OVMax= 1.07D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.30D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.623621842063 IErMin=11 ErrMin= 1.30D-09 + ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-17 BMatP= 3.93D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04 + Coeff-Com: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01 + Coeff: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04 + Coeff: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=9.70D-10 MaxDP=9.21D-09 DE=-5.68D-13 OVMax= 5.63D-09 + + SCF Done: E(ROHF) = -290.623621842 A.U. after 11 cycles + NFock= 11 Conv=0.97D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 2.906118241647D+02 PE=-7.240870581643D+02 EE= 1.272343860967D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 9.38D-05 + Largest valence mixing into a core orbital is 2.09D-04 + Largest core mixing into a valence orbital is 9.25D-05 + Range of M.O.s used for correlation: 6 33 + NBasis= 33 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25 + Singles contribution to E2= -0.9342172983D-03 + Leave Link 801 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33355458 + LASXX= 19092 LTotXX= 19092 LenRXX= 40978 + LTotAB= 21886 MaxLAS= 54096 LenRXY= 0 + NonZer= 60070 LenScr= 720896 LnRSAI= 54096 + LnScr1= 720896 LExtra= 0 Total= 1536866 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 33355458 + LASXX= 14686 LTotXX= 14686 LenRXX= 26971 + LTotAB= 12285 MaxLAS= 40572 LenRXY= 0 + NonZer= 41657 LenScr= 720896 LnRSAI= 40572 + LnScr1= 720896 LExtra= 0 Total= 1509335 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4721583631D-02 E2= -0.8567211669D-02 + alpha-beta T2 = 0.3614534237D-01 E2= -0.8314438151D-01 + beta-beta T2 = 0.1496284987D-02 E2= -0.2963203699D-02 + ANorm= 0.1021364940D+01 + E2 = -0.9560901417D-01 EUMP2 = -0.29071923085624D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.29062362184D+03 E(PMP2)= -0.29071923086D+03 + Leave Link 804 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=983723. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.22876261D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9068359D-02 conv= 1.00D-05. + RLE energy= -0.0939451137 + E3= -0.21192736D-01 EROMP3= -0.29074042359D+03 + E4(SDQ)= -0.44355554D-02 ROMP4(SDQ)= -0.29074485915D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.93915251E-01 E(Corr)= -290.71753709 + NORM(A)= 0.10205280D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0768261D-01 conv= 1.00D-05. + RLE energy= -0.0979950095 + DE(Corr)= -0.11478120 E(CORR)= -290.73840304 Delta=-2.09D-02 + NORM(A)= 0.10224189D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7931827D-01 conv= 1.00D-05. + RLE energy= -0.1027584830 + DE(Corr)= -0.11579791 E(CORR)= -290.73941975 Delta=-1.02D-03 + NORM(A)= 0.10249801D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4445657D-01 conv= 1.00D-05. + RLE energy= -0.1207713113 + DE(Corr)= -0.11713694 E(CORR)= -290.74075879 Delta=-1.34D-03 + NORM(A)= 0.10366174D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2678715D-02 conv= 1.00D-05. + RLE energy= -0.1284340755 + DE(Corr)= -0.12198900 E(CORR)= -290.74561084 Delta=-4.85D-03 + NORM(A)= 0.10425954D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.4421807D-02 conv= 1.00D-05. + RLE energy= -0.1223425787 + DE(Corr)= -0.12399657 E(CORR)= -290.74761841 Delta=-2.01D-03 + NORM(A)= 0.10378725D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.6112970D-04 conv= 1.00D-05. + RLE energy= -0.1224540536 + DE(Corr)= -0.12240537 E(CORR)= -290.74602722 Delta= 1.59D-03 + NORM(A)= 0.10379852D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.3055721D-04 conv= 1.00D-05. + RLE energy= -0.1224377301 + DE(Corr)= -0.12243982 E(CORR)= -290.74606166 Delta=-3.44D-05 + NORM(A)= 0.10379720D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.5121719D-05 conv= 1.00D-05. + RLE energy= -0.1224337173 + DE(Corr)= -0.12243512 E(CORR)= -290.74605697 Delta= 4.70D-06 + NORM(A)= 0.10379676D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6266320D-05 conv= 1.00D-05. + RLE energy= -0.1224338195 + DE(Corr)= -0.12243381 E(CORR)= -290.74605565 Delta= 1.31D-06 + NORM(A)= 0.10379675D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.2746571D-06 conv= 1.00D-05. + RLE energy= -0.1224338585 + DE(Corr)= -0.12243383 E(CORR)= -290.74605567 Delta=-1.76D-08 + NORM(A)= 0.10379675D+01 + CI/CC converged in 11 iterations to DelEn=-1.76D-08 Conv= 1.00D-07 ErrA1= 5.27D-06 Conv= 1.00D-05 + Largest amplitude= 3.22D-02 + Time for triples= 5.32 seconds. + T4(CCSD)= -0.22371953D-02 + T5(CCSD)= 0.48108537D-04 + CCSD(T)= -0.29074824476D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 7.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) + (E) (E) + The electronic state is 2-A1. + Alpha occ. eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459 + Alpha occ. eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 + Alpha virt. eigenvalues -- 0.16098 0.16098 0.18711 0.37803 0.41025 + Alpha virt. eigenvalues -- 0.41025 0.44463 0.49760 0.49760 0.60414 + Alpha virt. eigenvalues -- 0.60414 0.64063 0.80579 1.11544 1.11544 + Alpha virt. eigenvalues -- 1.47525 1.59659 1.59659 1.74243 1.89323 + Alpha virt. eigenvalues -- 1.89323 2.09535 2.25746 2.25746 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459 + 1 1 Si 1S 1.00084 -0.26475 0.00000 0.00000 -0.00015 + 2 2S -0.00312 1.03254 0.00000 0.00000 0.00057 + 3 3S 0.00063 0.03248 0.00000 0.00000 -0.00013 + 4 4S -0.00049 -0.01842 0.00000 0.00000 0.00087 + 5 5PX 0.00000 0.00000 0.99449 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99449 0.00000 + 7 5PZ 0.00000 -0.00036 0.00000 0.00000 0.99446 + 8 6PX 0.00000 0.00000 0.01848 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01848 0.00000 + 10 6PZ -0.00003 -0.00054 0.00000 0.00000 0.01910 + 11 7PX 0.00000 0.00000 -0.00348 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00348 0.00000 + 13 7PZ 0.00006 0.00183 0.00000 0.00000 -0.00314 + 14 8D 0 -0.00002 0.00007 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00014 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00014 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00015 0.00000 + 18 8D-2 0.00000 0.00000 0.00015 0.00000 0.00000 + 19 2 H 1S -0.00006 -0.00084 0.00000 0.00101 -0.00036 + 20 2S 0.00010 0.00365 0.00000 0.00112 -0.00044 + 21 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 22 3PY 0.00004 0.00013 0.00000 -0.00095 0.00029 + 23 3PZ -0.00002 -0.00012 0.00000 0.00031 -0.00012 + 24 3 H 1S -0.00006 -0.00084 0.00087 -0.00050 -0.00036 + 25 2S 0.00010 0.00365 0.00097 -0.00056 -0.00044 + 26 3PX 0.00004 0.00011 -0.00071 0.00041 0.00025 + 27 3PY -0.00002 -0.00006 0.00041 -0.00024 -0.00015 + 28 3PZ -0.00002 -0.00012 0.00027 -0.00016 -0.00012 + 29 4 H 1S -0.00006 -0.00084 -0.00087 -0.00050 -0.00036 + 30 2S 0.00010 0.00365 -0.00097 -0.00056 -0.00044 + 31 3PX -0.00004 -0.00011 -0.00071 -0.00041 -0.00025 + 32 3PY -0.00002 -0.00006 -0.00041 -0.00024 -0.00015 + 33 3PZ -0.00002 -0.00012 -0.00027 -0.00016 -0.00012 + 6 7 8 9 10 + (A1)--O (E)--O (E)--O (A1)--O (E)--V + Eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 0.16098 + 1 1 Si 1S 0.05416 0.00000 0.00000 0.02528 0.00000 + 2 2S -0.21823 0.00000 0.00000 -0.11065 0.00000 + 3 3S 0.40212 0.00000 0.00000 0.19201 0.00000 + 4 4S 0.23784 0.00000 0.00000 0.43957 0.00000 + 5 5PX 0.00000 -0.16022 0.00000 0.00000 -0.08420 + 6 5PY 0.00000 0.00000 -0.16022 0.00000 0.00000 + 7 5PZ 0.04155 0.00000 0.00000 -0.19764 0.00000 + 8 6PX 0.00000 0.33815 0.00000 0.00000 0.14628 + 9 6PY 0.00000 0.00000 0.33815 0.00000 0.00000 + 10 6PZ -0.07897 0.00000 0.00000 0.47769 0.00000 + 11 7PX 0.00000 0.15146 0.00000 0.00000 1.69896 + 12 7PY 0.00000 0.00000 0.15146 0.00000 0.00000 + 13 7PZ -0.04057 0.00000 0.00000 0.45336 0.00000 + 14 8D 0 -0.02312 0.00000 0.00000 0.08741 0.00000 + 15 8D+1 0.00000 -0.04774 0.00000 0.00000 0.05304 + 16 8D-1 0.00000 0.00000 -0.04774 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.07600 0.00000 0.00000 + 18 8D-2 0.00000 -0.07600 0.00000 0.00000 0.08584 + 19 2 H 1S 0.20261 0.00000 0.36215 -0.08518 0.00000 + 20 2S 0.07103 0.00000 0.22225 -0.11732 0.00000 + 21 3PX 0.00000 0.00493 0.00000 0.00000 0.01531 + 22 3PY -0.01840 0.00000 -0.01843 0.00290 0.00000 + 23 3PZ 0.00500 0.00000 0.00750 0.00911 0.00000 + 24 3 H 1S 0.20261 0.31363 -0.18108 -0.08518 -0.12647 + 25 2S 0.07103 0.19247 -0.11112 -0.11732 -1.19963 + 26 3PX -0.01594 -0.01259 0.01011 0.00251 0.01542 + 27 3PY 0.00920 0.01011 -0.00091 -0.00145 -0.00007 + 28 3PZ 0.00500 0.00650 -0.00375 0.00911 0.00112 + 29 4 H 1S 0.20261 -0.31363 -0.18108 -0.08518 0.12647 + 30 2S 0.07103 -0.19247 -0.11112 -0.11732 1.19963 + 31 3PX 0.01594 -0.01259 -0.01011 -0.00251 0.01542 + 32 3PY 0.00920 -0.01011 -0.00091 -0.00145 0.00007 + 33 3PZ 0.00500 -0.00650 -0.00375 0.00911 -0.00112 + 11 12 13 14 15 + (E)--V (A1)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 0.16098 0.18711 0.37803 0.41025 0.41025 + 1 1 Si 1S 0.00000 0.03744 -0.05422 0.00000 0.00000 + 2 2S 0.00000 -0.18923 -0.15931 0.00000 0.00000 + 3 3S 0.00000 0.25756 -1.30900 0.00000 0.00000 + 4 4S 0.00000 2.26245 1.71225 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.22548 0.00000 + 6 5PY -0.08420 0.00000 0.00000 0.00000 -0.22548 + 7 5PZ 0.00000 0.04536 -0.05545 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.00019 0.00000 + 9 6PY 0.14628 0.00000 0.00000 0.00000 1.00019 + 10 6PZ 0.00000 -0.07635 0.29237 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.41055 0.00000 + 12 7PY 1.69896 0.00000 0.00000 0.00000 -0.41055 + 13 7PZ 0.00000 -0.92164 -0.51625 0.00000 0.00000 + 14 8D 0 0.00000 0.09243 0.39860 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.10175 0.00000 + 16 8D-1 0.05304 0.00000 0.00000 0.00000 -0.10175 + 17 8D+2 0.08584 0.00000 0.00000 0.00000 -0.18933 + 18 8D-2 0.00000 0.00000 0.00000 -0.18933 0.00000 + 19 2 H 1S -0.14604 -0.08346 -0.25140 0.00000 0.29507 + 20 2S -1.38522 -1.20090 -0.01818 0.00000 -0.89115 + 21 3PX 0.00000 0.00000 0.00000 0.01127 0.00000 + 22 3PY 0.01546 -0.00023 0.00333 0.00000 -0.00040 + 23 3PZ 0.00130 -0.00890 -0.01255 0.00000 0.00457 + 24 3 H 1S 0.07302 -0.08346 -0.25140 0.25554 -0.14753 + 25 2S 0.69261 -1.20090 -0.01818 -0.77176 0.44558 + 26 3PX -0.00007 -0.00020 0.00289 0.00252 0.00505 + 27 3PY 0.01534 0.00012 -0.00167 0.00505 0.00835 + 28 3PZ -0.00065 -0.00890 -0.01255 0.00396 -0.00228 + 29 4 H 1S 0.07302 -0.08346 -0.25140 -0.25554 -0.14753 + 30 2S 0.69261 -1.20090 -0.01818 0.77176 0.44558 + 31 3PX 0.00007 0.00020 -0.00289 0.00252 -0.00505 + 32 3PY 0.01534 0.00012 -0.00167 -0.00505 0.00835 + 33 3PZ -0.00065 -0.00890 -0.01255 -0.00396 -0.00228 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.44463 0.49760 0.49760 0.60414 0.60414 + 1 1 Si 1S -0.02960 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.08364 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.71071 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.29596 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00240 0.00000 0.16154 + 6 5PY 0.00000 0.00240 0.00000 0.16154 0.00000 + 7 5PZ 0.26741 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.01345 0.00000 -0.65174 + 9 6PY 0.00000 -0.01345 0.00000 -0.65174 0.00000 + 10 6PZ -1.16810 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.04242 0.00000 1.91332 + 12 7PY 0.00000 0.04242 0.00000 1.91332 0.00000 + 13 7PZ 0.90216 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.08900 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.80440 0.00000 -0.52651 + 16 8D-1 0.00000 0.80440 0.00000 -0.52651 0.00000 + 17 8D+2 0.00000 -0.52376 0.00000 -0.78689 0.00000 + 18 8D-2 0.00000 0.00000 -0.52376 0.00000 -0.78689 + 19 2 H 1S 0.01867 -0.00838 0.00000 0.30057 0.00000 + 20 2S -0.30763 -0.01445 0.00000 -1.89970 0.00000 + 21 3PX 0.00000 0.00000 -0.04240 0.00000 -0.02667 + 22 3PY -0.00734 0.01554 0.00000 0.08340 0.00000 + 23 3PZ -0.02408 0.04747 0.00000 -0.03837 0.00000 + 24 3 H 1S 0.01867 0.00419 -0.00725 -0.15028 0.26030 + 25 2S -0.30763 0.00723 -0.01251 0.94985 -1.64519 + 26 3PX -0.00636 -0.02509 0.00105 -0.04766 0.05588 + 27 3PY 0.00367 -0.02792 -0.02509 0.00085 -0.04766 + 28 3PZ -0.02408 -0.02373 0.04111 0.01919 -0.03323 + 29 4 H 1S 0.01867 0.00419 0.00725 -0.15028 -0.26030 + 30 2S -0.30763 0.00723 0.01251 0.94985 1.64519 + 31 3PX 0.00636 0.02509 0.00105 0.04766 0.05588 + 32 3PY 0.00367 -0.02792 0.02509 0.00085 0.04766 + 33 3PZ -0.02408 -0.02373 -0.04111 0.01919 0.03323 + 21 22 23 24 25 + (A1)--V (A1)--V (E)--V (E)--V (A2)--V + Eigenvalues -- 0.64063 0.80579 1.11544 1.11544 1.47525 + 1 1 Si 1S -0.05883 -0.04122 0.00000 0.00000 0.00000 + 2 2S -0.25924 0.02739 0.00000 0.00000 0.00000 + 3 3S -1.59806 -0.68968 0.00000 0.00000 0.00000 + 4 4S 4.33784 1.48249 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.13454 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.13454 0.00000 + 7 5PZ -0.04767 -0.08942 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.48798 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.48798 0.00000 + 10 6PZ 0.19817 0.35149 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.02050 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.02050 0.00000 + 13 7PZ -0.94830 -0.36802 0.00000 0.00000 0.00000 + 14 8D 0 -0.90838 0.48636 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.50138 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.50138 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.74616 0.00000 + 18 8D-2 0.00000 0.00000 0.74616 0.00000 0.00000 + 19 2 H 1S 0.06804 0.76935 0.00000 1.18677 0.00000 + 20 2S -1.47982 -0.89508 0.00000 -0.59101 0.00000 + 21 3PX 0.00000 0.00000 0.05004 0.00000 0.57842 + 22 3PY 0.04624 0.02703 0.00000 0.12342 0.00000 + 23 3PZ 0.00740 -0.02365 0.00000 -0.01243 0.00000 + 24 3 H 1S 0.06804 0.76935 1.02777 -0.59338 0.00000 + 25 2S -1.47982 -0.89508 -0.51183 0.29551 0.00000 + 26 3PX 0.04005 0.02341 0.10507 -0.03177 -0.28921 + 27 3PY -0.02312 -0.01352 -0.03177 0.06838 -0.50092 + 28 3PZ 0.00740 -0.02365 -0.01076 0.00621 0.00000 + 29 4 H 1S 0.06804 0.76935 -1.02777 -0.59338 0.00000 + 30 2S -1.47982 -0.89508 0.51183 0.29551 0.00000 + 31 3PX -0.04005 -0.02341 0.10507 0.03177 -0.28921 + 32 3PY -0.02312 -0.01352 0.03177 0.06838 0.50092 + 33 3PZ 0.00740 -0.02365 0.01076 0.00621 0.00000 + 26 27 28 29 30 + (E)--V (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 1.59659 1.59659 1.74243 1.89323 1.89323 + 1 1 Si 1S 0.00000 0.00000 -0.00591 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.00698 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.13172 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.20410 0.00000 0.00000 + 5 5PX 0.01258 0.00000 0.00000 0.01295 0.00000 + 6 5PY 0.00000 0.01258 0.00000 0.00000 0.01295 + 7 5PZ 0.00000 0.00000 0.04947 0.00000 0.00000 + 8 6PX -0.01954 0.00000 0.00000 -0.01303 0.00000 + 9 6PY 0.00000 -0.01954 0.00000 0.00000 -0.01303 + 10 6PZ 0.00000 0.00000 -0.15795 0.00000 0.00000 + 11 7PX -0.16996 0.00000 0.00000 -0.18954 0.00000 + 12 7PY 0.00000 -0.16996 0.00000 0.00000 -0.18954 + 13 7PZ 0.00000 0.00000 -0.22790 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.38646 0.00000 0.00000 + 15 8D+1 -0.32709 0.00000 0.00000 0.31038 0.00000 + 16 8D-1 0.00000 -0.32709 0.00000 0.00000 0.31038 + 17 8D+2 0.00000 -0.15189 0.00000 0.00000 -0.57765 + 18 8D-2 -0.15189 0.00000 0.00000 -0.57765 0.00000 + 19 2 H 1S 0.00000 -0.14666 0.05780 0.00000 -0.14105 + 20 2S 0.00000 0.13479 -0.08507 0.00000 0.13150 + 21 3PX 0.39870 0.00000 0.00000 0.83379 0.00000 + 22 3PY 0.00000 0.26361 0.14954 0.00000 -0.08749 + 23 3PZ 0.00000 0.70915 0.61528 0.00000 -0.43880 + 24 3 H 1S -0.12701 0.07333 0.05780 -0.12215 0.07052 + 25 2S 0.11673 -0.06739 -0.08507 0.11388 -0.06575 + 26 3PX 0.29738 0.05850 0.12951 0.14283 0.39893 + 27 3PY 0.05850 0.36492 -0.07477 0.39893 0.60347 + 28 3PZ 0.61414 -0.35457 0.61528 -0.38001 0.21940 + 29 4 H 1S 0.12701 0.07333 0.05780 0.12215 0.07052 + 30 2S -0.11673 -0.06739 -0.08507 -0.11388 -0.06575 + 31 3PX 0.29738 -0.05850 -0.12951 0.14283 -0.39893 + 32 3PY -0.05850 0.36492 -0.07477 -0.39893 0.60347 + 33 3PZ -0.61414 -0.35457 0.61528 0.38001 0.21940 + 31 32 33 + (A1)--V (E)--V (E)--V + Eigenvalues -- 2.09535 2.25746 2.25746 + 1 1 Si 1S 0.03890 0.00000 0.00000 + 2 2S -0.07298 0.00000 0.00000 + 3 3S 0.68986 0.00000 0.00000 + 4 4S 1.04367 0.00000 0.00000 + 5 5PX 0.00000 -0.19151 0.00000 + 6 5PY 0.00000 0.00000 -0.19151 + 7 5PZ 0.06704 0.00000 0.00000 + 8 6PX 0.00000 1.18950 0.00000 + 9 6PY 0.00000 0.00000 1.18950 + 10 6PZ -0.43738 0.00000 0.00000 + 11 7PX 0.00000 0.52080 0.00000 + 12 7PY 0.00000 0.00000 0.52080 + 13 7PZ -0.17557 0.00000 0.00000 + 14 8D 0 -0.35837 0.00000 0.00000 + 15 8D+1 0.00000 -0.57670 0.00000 + 16 8D-1 0.00000 0.00000 -0.57670 + 17 8D+2 0.00000 0.00000 -0.87222 + 18 8D-2 0.00000 -0.87222 0.00000 + 19 2 H 1S -0.15243 0.00000 -0.66244 + 20 2S -0.57522 0.00000 -0.82045 + 21 3PX 0.00000 -0.02161 0.00000 + 22 3PY 0.72380 0.00000 1.13331 + 23 3PZ -0.19915 0.00000 -0.36359 + 24 3 H 1S -0.15243 -0.57369 0.33122 + 25 2S -0.57522 -0.71053 0.41022 + 26 3PX 0.62683 0.84458 -0.50009 + 27 3PY -0.36190 -0.50009 0.26712 + 28 3PZ -0.19915 -0.31488 0.18180 + 29 4 H 1S -0.15243 0.57369 0.33122 + 30 2S -0.57522 0.71053 0.41022 + 31 3PX -0.62683 0.84458 0.50009 + 32 3PY -0.36190 0.50009 0.26712 + 33 3PZ -0.19915 0.31488 0.18180 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07535 + 2 2S -0.29110 1.12601 + 3 3S 0.01866 -0.07547 0.19962 + 4 4S 0.02838 -0.11955 0.17945 0.25013 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01468 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00280 0.01300 -0.02138 -0.07612 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03580 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00791 -0.03617 0.05995 0.19122 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02773 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00884 -0.03942 0.07080 0.18960 0.00000 + 14 8D 0 0.00092 -0.00455 0.00749 0.03292 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00779 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01233 + 19 2 H 1S 0.00898 -0.03566 0.06509 0.01076 0.00000 + 20 2S 0.00001 0.00125 0.00615 -0.03475 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00080 + 22 3PY -0.00091 0.00382 -0.00684 -0.00310 0.00000 + 23 3PZ 0.00052 -0.00222 0.00376 0.00520 0.00000 + 24 3 H 1S 0.00898 -0.03566 0.06509 0.01076 -0.04939 + 25 2S 0.00001 0.00125 0.00615 -0.03475 -0.02987 + 26 3PX -0.00079 0.00331 -0.00592 -0.00269 0.00131 + 27 3PY 0.00046 -0.00191 0.00342 0.00155 -0.00122 + 28 3PZ 0.00052 -0.00222 0.00376 0.00520 -0.00077 + 29 4 H 1S 0.00898 -0.03566 0.06509 0.01076 0.04939 + 30 2S 0.00001 0.00125 0.00615 -0.03475 0.02987 + 31 3PX 0.00079 -0.00331 0.00592 0.00269 0.00131 + 32 3PY 0.00046 -0.00191 0.00342 0.00155 0.00122 + 33 3PZ 0.00052 -0.00222 0.00376 0.00520 0.00077 + 6 7 8 9 10 + 6 5PY 1.01468 + 7 5PZ 0.00000 1.02974 + 8 6PX 0.00000 0.00000 0.11469 + 9 6PY -0.03580 0.00000 0.00000 0.11469 + 10 6PZ 0.00000 -0.07870 0.00000 0.00000 0.23479 + 11 7PX 0.00000 0.00000 0.05115 0.00000 0.00000 + 12 7PY -0.02773 0.00000 0.00000 0.05115 0.00000 + 13 7PZ 0.00000 -0.09441 0.00000 0.00000 0.21971 + 14 8D 0 0.00000 -0.01824 0.00000 0.00000 0.04358 + 15 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000 + 16 8D-1 0.00779 0.00000 0.00000 -0.01614 0.00000 + 17 8D+2 0.01233 0.00000 0.00000 -0.02570 0.00000 + 18 8D-2 0.00000 0.00000 -0.02570 0.00000 0.00000 + 19 2 H 1S -0.05703 0.02490 0.00000 0.12248 -0.05669 + 20 2S -0.03450 0.02570 0.00000 0.07517 -0.06166 + 21 3PX 0.00000 0.00000 0.00167 0.00000 0.00000 + 22 3PY 0.00201 -0.00105 0.00000 -0.00625 0.00284 + 23 3PZ -0.00089 -0.00172 0.00000 0.00254 0.00395 + 24 3 H 1S 0.02851 0.02490 0.10607 -0.06124 -0.05669 + 25 2S 0.01725 0.02570 0.06510 -0.03759 -0.06166 + 26 3PX -0.00122 -0.00091 -0.00427 0.00343 0.00246 + 27 3PY -0.00010 0.00052 0.00343 -0.00031 -0.00142 + 28 3PZ 0.00044 -0.00172 0.00220 -0.00127 0.00395 + 29 4 H 1S 0.02851 0.02490 -0.10607 -0.06124 -0.05669 + 30 2S 0.01725 0.02570 -0.06510 -0.03759 -0.06166 + 31 3PX 0.00122 0.00091 -0.00427 -0.00343 -0.00246 + 32 3PY -0.00010 0.00052 -0.00343 -0.00031 -0.00142 + 33 3PZ 0.00044 -0.00172 -0.00220 -0.00127 0.00395 + 11 12 13 14 15 + 11 7PX 0.02295 + 12 7PY 0.00000 0.02295 + 13 7PZ 0.00000 0.00000 0.20719 + 14 8D 0 0.00000 0.00000 0.04057 0.00818 + 15 8D+1 -0.00723 0.00000 0.00000 0.00000 0.00228 + 16 8D-1 0.00000 -0.00723 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01151 0.00000 0.00000 0.00000 + 18 8D-2 -0.01151 0.00000 0.00000 0.00000 0.00363 + 19 2 H 1S 0.00000 0.05485 -0.04684 -0.01213 0.00000 + 20 2S 0.00000 0.03366 -0.05606 -0.01190 0.00000 + 21 3PX 0.00075 0.00000 0.00000 0.00000 -0.00024 + 22 3PY 0.00000 -0.00279 0.00206 0.00068 0.00000 + 23 3PZ 0.00000 0.00113 0.00393 0.00068 0.00000 + 24 3 H 1S 0.04750 -0.02742 -0.04684 -0.01213 -0.01497 + 25 2S 0.02915 -0.01683 -0.05606 -0.01190 -0.00919 + 26 3PX -0.00190 0.00153 0.00178 0.00059 0.00060 + 27 3PY 0.00153 -0.00014 -0.00103 -0.00034 -0.00048 + 28 3PZ 0.00098 -0.00057 0.00393 0.00068 -0.00031 + 29 4 H 1S -0.04750 -0.02742 -0.04684 -0.01213 0.01497 + 30 2S -0.02915 -0.01683 -0.05606 -0.01190 0.00919 + 31 3PX -0.00190 -0.00153 -0.00178 -0.00059 0.00060 + 32 3PY -0.00153 -0.00014 -0.00103 -0.00034 0.00048 + 33 3PZ -0.00098 -0.00057 0.00393 0.00068 0.00031 + 16 17 18 19 20 + 16 8D-1 0.00228 + 17 8D+2 0.00363 0.00578 + 18 8D-2 0.00000 0.00000 0.00578 + 19 2 H 1S -0.01729 -0.02753 0.00000 0.17946 + 20 2S -0.01061 -0.01689 0.00000 0.10487 0.06822 + 21 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 22 3PY 0.00088 0.00140 0.00000 -0.01065 -0.00574 + 23 3PZ -0.00036 -0.00057 0.00000 0.00295 0.00095 + 24 3 H 1S 0.00864 0.01376 -0.02384 -0.01727 -0.01586 + 25 2S 0.00530 0.00845 -0.01463 -0.01586 -0.00587 + 26 3PX -0.00048 -0.00077 0.00096 0.00022 0.00082 + 27 3PY 0.00004 0.00007 -0.00077 0.00166 0.00062 + 28 3PZ 0.00018 0.00029 -0.00049 -0.00112 -0.00155 + 29 4 H 1S 0.00864 0.01376 0.02384 -0.01727 -0.01586 + 30 2S 0.00530 0.00845 0.01463 -0.01586 -0.00587 + 31 3PX 0.00048 0.00077 0.00096 -0.00022 -0.00082 + 32 3PY 0.00004 0.00007 0.00077 0.00166 0.00062 + 33 3PZ 0.00018 0.00029 0.00049 -0.00112 -0.00155 + 21 22 23 24 25 + 21 3PX 0.00002 + 22 3PY 0.00000 0.00069 + 23 3PZ 0.00000 -0.00020 0.00016 + 24 3 H 1S 0.00155 -0.00064 -0.00112 0.17946 + 25 2S 0.00095 0.00040 -0.00155 0.10487 0.06822 + 26 3PX -0.00006 0.00011 0.00002 -0.00922 -0.00497 + 27 3PY 0.00005 -0.00016 0.00003 0.00533 0.00287 + 28 3PZ 0.00003 0.00000 0.00008 0.00295 0.00095 + 29 4 H 1S -0.00155 -0.00064 -0.00112 -0.01727 -0.01586 + 30 2S -0.00095 0.00040 -0.00155 -0.01586 -0.00587 + 31 3PX -0.00006 -0.00011 -0.00002 0.00133 0.00013 + 32 3PY -0.00005 -0.00016 0.00003 -0.00102 -0.00102 + 33 3PZ -0.00003 0.00000 0.00008 -0.00112 -0.00155 + 26 27 28 29 30 + 26 3PX 0.00052 + 27 3PY -0.00029 0.00019 + 28 3PZ -0.00018 0.00010 0.00016 + 29 4 H 1S -0.00133 -0.00102 -0.00112 0.17946 + 30 2S -0.00013 -0.00102 -0.00155 0.10487 0.06822 + 31 3PX -0.00020 0.00003 0.00001 0.00922 0.00497 + 32 3PY -0.00003 -0.00001 -0.00003 0.00533 0.00287 + 33 3PZ -0.00001 -0.00003 0.00008 0.00295 0.00095 + 31 32 33 + 31 3PX 0.00052 + 32 3PY 0.00029 0.00019 + 33 3PZ 0.00018 0.00010 0.00016 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07471 + 2 2S -0.28830 1.11377 + 3 3S 0.01381 -0.05422 0.16276 + 4 4S 0.01727 -0.07092 0.09504 0.05691 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01468 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00220 -0.00887 0.01657 0.01076 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03580 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00417 0.01669 -0.03177 -0.01876 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02773 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00262 0.01074 -0.01625 -0.00968 0.00000 + 14 8D 0 -0.00129 0.00512 -0.00930 -0.00550 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00779 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01233 + 19 2 H 1S 0.01114 -0.04508 0.08145 0.04820 0.00000 + 20 2S 0.00298 -0.01173 0.02868 0.01683 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00080 + 22 3PY -0.00099 0.00415 -0.00740 -0.00438 0.00000 + 23 3PZ 0.00028 -0.00121 0.00201 0.00119 0.00000 + 24 3 H 1S 0.01114 -0.04508 0.08145 0.04820 -0.04939 + 25 2S 0.00298 -0.01173 0.02868 0.01683 -0.02987 + 26 3PX -0.00086 0.00359 -0.00640 -0.00379 0.00131 + 27 3PY 0.00049 -0.00207 0.00370 0.00219 -0.00122 + 28 3PZ 0.00028 -0.00121 0.00201 0.00119 -0.00077 + 29 4 H 1S 0.01114 -0.04508 0.08145 0.04820 0.04939 + 30 2S 0.00298 -0.01173 0.02868 0.01683 0.02987 + 31 3PX 0.00086 -0.00359 0.00640 0.00379 0.00131 + 32 3PY 0.00049 -0.00207 0.00370 0.00219 0.00122 + 33 3PZ 0.00028 -0.00121 0.00201 0.00119 0.00077 + 6 7 8 9 10 + 6 5PY 1.01468 + 7 5PZ 0.00000 0.99067 + 8 6PX 0.00000 0.00000 0.11469 + 9 6PY -0.03580 0.00000 0.00000 0.11469 + 10 6PZ 0.00000 0.01571 0.00000 0.00000 0.00660 + 11 7PX 0.00000 0.00000 0.05115 0.00000 0.00000 + 12 7PY -0.02773 0.00000 0.00000 0.05115 0.00000 + 13 7PZ 0.00000 -0.00481 0.00000 0.00000 0.00314 + 14 8D 0 0.00000 -0.00096 0.00000 0.00000 0.00183 + 15 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000 + 16 8D-1 0.00779 0.00000 0.00000 -0.01614 0.00000 + 17 8D+2 0.01233 0.00000 0.00000 -0.02570 0.00000 + 18 8D-2 0.00000 0.00000 -0.02570 0.00000 0.00000 + 19 2 H 1S -0.05703 0.00807 0.00000 0.12248 -0.01601 + 20 2S -0.03450 0.00251 0.00000 0.07517 -0.00562 + 21 3PX 0.00000 0.00000 0.00167 0.00000 0.00000 + 22 3PY 0.00201 -0.00047 0.00000 -0.00625 0.00146 + 23 3PZ -0.00089 0.00008 0.00000 0.00254 -0.00040 + 24 3 H 1S 0.02851 0.00807 0.10607 -0.06124 -0.01601 + 25 2S 0.01725 0.00251 0.06510 -0.03759 -0.00562 + 26 3PX -0.00122 -0.00041 -0.00427 0.00343 0.00126 + 27 3PY -0.00010 0.00024 0.00343 -0.00031 -0.00073 + 28 3PZ 0.00044 0.00008 0.00220 -0.00127 -0.00040 + 29 4 H 1S 0.02851 0.00807 -0.10607 -0.06124 -0.01601 + 30 2S 0.01725 0.00251 -0.06510 -0.03759 -0.00562 + 31 3PX 0.00122 0.00041 -0.00427 -0.00343 -0.00126 + 32 3PY -0.00010 0.00024 -0.00343 -0.00031 -0.00073 + 33 3PZ 0.00044 0.00008 -0.00220 -0.00127 -0.00040 + 11 12 13 14 15 + 11 7PX 0.02295 + 12 7PY 0.00000 0.02295 + 13 7PZ 0.00000 0.00000 0.00166 + 14 8D 0 0.00000 0.00000 0.00094 0.00053 + 15 8D+1 -0.00723 0.00000 0.00000 0.00000 0.00228 + 16 8D-1 0.00000 -0.00723 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.01151 0.00000 0.00000 0.00000 + 18 8D-2 -0.01151 0.00000 0.00000 0.00000 0.00363 + 19 2 H 1S 0.00000 0.05485 -0.00822 -0.00468 0.00000 + 20 2S 0.00000 0.03366 -0.00287 -0.00164 0.00000 + 21 3PX 0.00075 0.00000 0.00000 0.00000 -0.00024 + 22 3PY 0.00000 -0.00279 0.00075 0.00043 0.00000 + 23 3PZ 0.00000 0.00113 -0.00020 -0.00012 0.00000 + 24 3 H 1S 0.04750 -0.02742 -0.00822 -0.00468 -0.01497 + 25 2S 0.02915 -0.01683 -0.00287 -0.00164 -0.00919 + 26 3PX -0.00190 0.00153 0.00065 0.00037 0.00060 + 27 3PY 0.00153 -0.00014 -0.00037 -0.00021 -0.00048 + 28 3PZ 0.00098 -0.00057 -0.00020 -0.00012 -0.00031 + 29 4 H 1S -0.04750 -0.02742 -0.00822 -0.00468 0.01497 + 30 2S -0.02915 -0.01683 -0.00287 -0.00164 0.00919 + 31 3PX -0.00190 -0.00153 -0.00065 -0.00037 0.00060 + 32 3PY -0.00153 -0.00014 -0.00037 -0.00021 0.00048 + 33 3PZ -0.00098 -0.00057 -0.00020 -0.00012 0.00031 + 16 17 18 19 20 + 16 8D-1 0.00228 + 17 8D+2 0.00363 0.00578 + 18 8D-2 0.00000 0.00000 0.00578 + 19 2 H 1S -0.01729 -0.02753 0.00000 0.17221 + 20 2S -0.01061 -0.01689 0.00000 0.09488 0.05445 + 21 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000 + 22 3PY 0.00088 0.00140 0.00000 -0.01040 -0.00540 + 23 3PZ -0.00036 -0.00057 0.00000 0.00373 0.00202 + 24 3 H 1S 0.00864 0.01376 -0.02384 -0.02452 -0.02586 + 25 2S 0.00530 0.00845 -0.01463 -0.02586 -0.01964 + 26 3PX -0.00048 -0.00077 0.00096 0.00043 0.00112 + 27 3PY 0.00004 0.00007 -0.00077 0.00153 0.00045 + 28 3PZ 0.00018 0.00029 -0.00049 -0.00034 -0.00048 + 29 4 H 1S 0.00864 0.01376 0.02384 -0.02452 -0.02586 + 30 2S 0.00530 0.00845 0.01463 -0.02586 -0.01964 + 31 3PX 0.00048 0.00077 0.00096 -0.00043 -0.00112 + 32 3PY 0.00004 0.00007 0.00077 0.00153 0.00045 + 33 3PZ 0.00018 0.00029 0.00049 -0.00034 -0.00048 + 21 22 23 24 25 + 21 3PX 0.00002 + 22 3PY 0.00000 0.00068 + 23 3PZ 0.00000 -0.00023 0.00008 + 24 3 H 1S 0.00155 -0.00039 -0.00034 0.17221 + 25 2S 0.00095 0.00074 -0.00048 0.09488 0.05445 + 26 3PX -0.00006 0.00011 0.00000 -0.00901 -0.00468 + 27 3PY 0.00005 -0.00015 0.00004 0.00520 0.00270 + 28 3PZ 0.00003 -0.00002 0.00000 0.00373 0.00202 + 29 4 H 1S -0.00155 -0.00039 -0.00034 -0.02452 -0.02586 + 30 2S -0.00095 0.00074 -0.00048 -0.02586 -0.01964 + 31 3PX -0.00006 -0.00011 0.00000 0.00111 -0.00017 + 32 3PY -0.00005 -0.00015 0.00004 -0.00114 -0.00119 + 33 3PZ -0.00003 -0.00002 0.00000 -0.00034 -0.00048 + 26 27 28 29 30 + 26 3PX 0.00052 + 27 3PY -0.00028 0.00019 + 28 3PZ -0.00020 0.00012 0.00008 + 29 4 H 1S -0.00111 -0.00114 -0.00034 0.17221 + 30 2S 0.00017 -0.00119 -0.00048 0.09488 0.05445 + 31 3PX -0.00020 0.00003 0.00004 0.00901 0.00468 + 32 3PY -0.00003 -0.00002 -0.00002 0.00520 0.00270 + 33 3PZ -0.00004 -0.00002 0.00000 0.00373 0.00202 + 31 32 33 + 31 3PX 0.00052 + 32 3PY 0.00028 0.00019 + 33 3PZ 0.00020 0.00012 0.00008 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15005 + 2 2S -0.15103 2.23978 + 3 3S -0.00094 -0.02402 0.36238 + 4 4S 0.00163 -0.05055 0.23424 0.30704 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02936 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02102 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00447 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00265 0.03835 0.01914 0.00000 + 20 2S 0.00005 -0.00136 0.01727 -0.01168 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 22 3PY 0.00001 -0.00035 0.00334 0.00101 0.00000 + 23 3PZ 0.00000 -0.00005 0.00044 0.00028 0.00000 + 24 3 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302 + 25 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229 + 26 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011 + 27 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007 + 28 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003 + 29 4 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302 + 30 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229 + 31 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011 + 32 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007 + 33 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003 + 6 7 8 9 10 + 6 5PY 2.02936 + 7 5PZ 0.00000 2.02041 + 8 6PX 0.00000 0.00000 0.22938 + 9 6PY -0.02102 0.00000 0.00000 0.22938 + 10 6PZ 0.00000 -0.01849 0.00000 0.00000 0.24139 + 11 7PX 0.00000 0.00000 0.06497 0.00000 0.00000 + 12 7PY -0.00447 0.00000 0.00000 0.06497 0.00000 + 13 7PZ 0.00000 -0.00800 0.00000 0.00000 0.14153 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00403 -0.00038 0.00000 0.09234 0.00885 + 20 2S -0.00305 -0.00040 0.00000 0.05499 0.00794 + 21 3PX 0.00000 0.00000 0.00049 0.00000 0.00000 + 22 3PY -0.00023 -0.00003 0.00000 0.00373 0.00062 + 23 3PZ -0.00004 0.00000 0.00000 0.00073 0.00036 + 24 3 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885 + 25 2S -0.00076 -0.00040 0.04124 0.01375 0.00794 + 26 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046 + 27 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015 + 28 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036 + 29 4 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885 + 30 2S -0.00076 -0.00040 0.04124 0.01375 0.00794 + 31 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046 + 32 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015 + 33 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036 + 11 12 13 14 15 + 11 7PX 0.04590 + 12 7PY 0.00000 0.04590 + 13 7PZ 0.00000 0.00000 0.20885 + 14 8D 0 0.00000 0.00000 0.00000 0.00871 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.04770 0.00773 0.00280 0.00000 + 20 2S 0.00000 0.04061 0.01148 0.00104 0.00000 + 21 3PX 0.00024 0.00000 0.00000 0.00000 0.00005 + 22 3PY 0.00000 0.00011 0.00017 0.00003 0.00000 + 23 3PZ 0.00000 0.00013 0.00054 -0.00010 0.00000 + 24 3 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611 + 25 2S 0.03046 0.01015 0.01148 0.00104 0.00173 + 26 3PX -0.00010 0.00024 0.00012 0.00002 0.00014 + 27 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012 + 28 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012 + 29 4 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611 + 30 2S 0.03046 0.01015 0.01148 0.00104 0.00173 + 31 3PX -0.00010 0.00024 0.00012 0.00002 0.00014 + 32 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012 + 33 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012 + 16 17 18 19 20 + 16 8D-1 0.00456 + 17 8D+2 0.00000 0.01155 + 18 8D-2 0.00000 0.00000 0.01155 + 19 2 H 1S 0.00815 0.02009 0.00000 0.35167 + 20 2S 0.00231 0.00570 0.00000 0.13680 0.12267 + 21 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 + 22 3PY 0.00033 0.00038 0.00000 0.00000 0.00000 + 23 3PZ -0.00016 0.00017 0.00000 0.00000 0.00000 + 24 3 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354 + 25 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692 + 26 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007 + 27 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007 + 28 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000 + 29 4 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354 + 30 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692 + 31 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007 + 32 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007 + 33 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00005 + 22 3PY 0.00000 0.00137 + 23 3PZ 0.00000 0.00000 0.00025 + 24 3 H 1S 0.00001 0.00001 0.00000 0.35167 + 25 2S 0.00007 -0.00007 0.00000 0.13680 0.12267 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4 H 1S 0.00001 0.00001 0.00000 -0.00024 -0.00354 + 30 2S 0.00007 -0.00007 0.00000 -0.00354 -0.00692 + 31 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3PX 0.00104 + 27 3PY 0.00000 0.00038 + 28 3PZ 0.00000 0.00000 0.00025 + 29 4 H 1S 0.00002 0.00000 0.00000 0.35167 + 30 2S 0.00000 0.00000 0.00000 0.13680 0.12267 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 + 31 3PX 0.00104 + 32 3PY 0.00000 0.00038 + 33 3PZ 0.00000 0.00000 0.00025 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00006 1.00003 1.00003 0.00000 + 2 2S 2.00093 1.00080 1.00014 0.00066 + 3 3S 0.74986 0.40417 0.34569 0.05847 + 4 4S 0.51864 0.31706 0.20158 0.11548 + 5 5PX 1.99282 0.99641 0.99641 0.00000 + 6 5PY 1.99282 0.99641 0.99641 0.00000 + 7 5PZ 1.99148 0.99700 0.99448 0.00251 + 8 6PX 0.50173 0.25086 0.25086 0.00000 + 9 6PY 0.50173 0.25086 0.25086 0.00000 + 10 6PZ 0.41772 0.39617 0.02155 0.37462 + 11 7PX 0.23959 0.11980 0.11980 0.00000 + 12 7PY 0.23959 0.11980 0.11980 0.00000 + 13 7PZ 0.40211 0.39366 0.00845 0.38521 + 14 8D 0 0.02002 0.01667 0.00335 0.01332 + 15 8D+1 0.02058 0.01029 0.01029 0.00000 + 16 8D-1 0.02058 0.01029 0.01029 0.00000 + 17 8D+2 0.05070 0.02535 0.02535 0.00000 + 18 8D-2 0.05070 0.02535 0.02535 0.00000 + 19 2 H 1S 0.71907 0.36512 0.35395 0.01117 + 20 2S 0.36344 0.18378 0.17966 0.00412 + 21 3PX 0.00073 0.00037 0.00037 0.00000 + 22 3PY 0.01034 0.00518 0.00515 0.00003 + 23 3PZ 0.00253 0.00189 0.00064 0.00126 + 24 3 H 1S 0.71907 0.36512 0.35395 0.01117 + 25 2S 0.36344 0.18378 0.17966 0.00412 + 26 3PX 0.00793 0.00398 0.00395 0.00002 + 27 3PY 0.00313 0.00157 0.00156 0.00001 + 28 3PZ 0.00253 0.00189 0.00064 0.00126 + 29 4 H 1S 0.71907 0.36512 0.35395 0.01117 + 30 2S 0.36344 0.18378 0.17966 0.00412 + 31 3PX 0.00793 0.00398 0.00395 0.00002 + 32 3PY 0.00313 0.00157 0.00156 0.00001 + 33 3PZ 0.00253 0.00189 0.00064 0.00126 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 Si 12.586783 0.374962 0.374962 0.374962 + 2 H 0.374962 0.749595 -0.014223 -0.014223 + 3 H 0.374962 -0.014223 0.749595 -0.014223 + 4 H 0.374962 -0.014223 -0.014223 0.749595 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 Si 1.038034 -0.029257 -0.029257 -0.029257 + 2 H -0.029257 0.034799 0.005518 0.005518 + 3 H -0.029257 0.005518 0.034799 0.005518 + 4 H -0.029257 0.005518 0.005518 0.034799 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.288331 0.950263 + 2 H -0.096110 0.016579 + 3 H -0.096110 0.016579 + 4 H -0.096110 0.016579 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + Electronic spatial extent (au): = 59.5171 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.1726 Tot= 0.1726 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2640 YY= -16.2640 ZZ= -16.2855 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0072 YY= 0.0072 ZZ= -0.0143 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -1.0301 ZZZ= -1.0448 XYY= 0.0000 + XXY= 1.0301 XXZ= 0.5661 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.5661 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.8456 YYYY= -43.8456 ZZZZ= -31.7689 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1299 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.6152 XXZZ= -12.5848 YYZZ= -12.5848 + XXYZ= 0.1299 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.561722606086D+01 E-N=-7.240870581682D+02 KE= 2.906118241647D+02 + Symmetry A' KE= 2.645660863913D+02 + Symmetry A" KE= 2.604573777341D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.791153 92.240538 + 2 (A1)--O -6.141826 13.248319 + 3 (E)--O -4.253996 12.199004 + 4 (E)--O -4.244587 12.199004 + 5 (A1)--O -4.244587 12.198665 + 6 (A1)--O -0.730553 1.057446 + 7 (E)--O -0.494152 0.823865 + 8 (E)--O -0.494152 0.823865 + 9 (A1)--O -0.334252 1.030412 + 10 (E)--V 0.160983 0.484818 + 11 (E)--V 0.160983 0.484818 + 12 (A1)--V 0.187112 0.854994 + 13 (A1)--V 0.378032 0.977856 + 14 (E)--V 0.410251 1.294925 + 15 (E)--V 0.410251 1.294925 + 16 (A1)--V 0.444632 1.682059 + 17 (E)--V 0.497604 0.954102 + 18 (E)--V 0.497604 0.954102 + 19 (E)--V 0.604136 1.328664 + 20 (E)--V 0.604136 1.328664 + 21 (A1)--V 0.640633 1.223395 + 22 (A1)--V 0.805785 1.927969 + 23 (E)--V 1.115439 2.084165 + 24 (E)--V 1.115439 2.084165 + 25 (A2)--V 1.475246 1.836028 + 26 (E)--V 1.596585 1.961085 + 27 (E)--V 1.596585 1.961085 + 28 (A1)--V 1.742425 2.126992 + 29 (E)--V 1.893235 2.256550 + 30 (E)--V 1.893235 2.256550 + 31 (A1)--V 2.095352 2.865335 + 32 (E)--V 2.257457 3.170199 + 33 (E)--V 2.257457 3.170199 + Total kinetic energy from orbitals= 2.916422364223D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.52426 -465.92415 -166.25332 -155.41557 + 2 H(1) 0.00661 29.52923 10.53676 9.84989 + 3 H(1) 0.00661 29.52923 10.53676 9.84989 + 4 H(1) 0.00661 29.52923 10.53676 9.84989 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.680564 -0.680564 1.361128 + 2 Atom -0.016691 0.010010 0.006681 + 3 Atom 0.003335 -0.010016 0.006681 + 4 Atom 0.003335 -0.010016 0.006681 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.011066 + 3 Atom -0.011562 -0.009584 0.005533 + 4 Atom 0.011562 0.009584 0.005533 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6806 72.197 25.762 24.082 0.9035 -0.4286 0.0000 + 1 Si(29) Bbb -0.6806 72.197 25.762 24.082 0.4286 0.9035 0.0000 + Bcc 1.3611 -144.394 -51.523 -48.165 0.0000 0.0000 1.0000 + + Baa -0.0167 -8.906 -3.178 -2.971 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.0000 0.6524 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.0000 0.7579 -0.6524 + + Baa -0.0167 -8.906 -3.178 -2.971 0.5000 0.8660 0.0000 + 3 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.5650 -0.3262 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.6563 -0.3789 -0.6524 + + Baa -0.0167 -8.906 -3.178 -2.971 -0.5000 0.8660 0.0000 + 4 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 -0.5650 -0.3262 0.7579 + Bcc 0.0195 10.424 3.719 3.477 0.6563 0.3789 0.6524 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3Si1(2)\LOOS\26-Mar-201 + 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.48 + 480778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.484 + 80778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF + =-290.6236218\MP2=-290.7192309\MP3=-290.7404236\PUHF=-290.6236218\PMP2 + -0=-290.7192309\MP4SDQ=-290.7448591\CCSD=-290.7460557\CCSD(T)=-290.748 + 2448\RMSD=9.703e-10\PG=C03V [C3(Si1),3SGV(H1)]\\@ + + + IT MATTERS NOT HOW DEEP YOU PLOW, + BUT HOW LONG YOU STAY IN THE FURROW. + Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:11:44 2019. diff --git a/Ref/Molecules/g09/VDZ/SiH3.xyz b/Ref/Molecules/g09/VDZ/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/Ref/Molecules/g09/SiH4.inp b/Ref/Molecules/g09/VDZ/SiH4.inp similarity index 75% rename from Ref/Molecules/g09/SiH4.inp rename to Ref/Molecules/g09/VDZ/SiH4.inp index d339ebd..10c286a 100644 --- a/Ref/Molecules/g09/SiH4.inp +++ b/Ref/Molecules/g09/VDZ/SiH4.inp @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/VDZ/SiH4.out b/Ref/Molecules/g09/VDZ/SiH4.out new file mode 100644 index 0000000..5be6f09 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiH4.out @@ -0,0 +1,1670 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH4.inp + Output=SiH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40049.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40050. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:11:44 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + H 1 R + H 1 R 2 109.47122 + H 1 R 2 109.47122 3 120. 0 + H 1 R 2 109.47122 3 -120. 0 + Variables: + R 1.48242 + + 3 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 3 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 28 1 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.482420 + 3 1 0 1.397639 0.000000 -0.494140 + 4 1 0 -0.698819 -1.210391 -0.494140 + 5 1 0 -0.698819 1.210391 -0.494140 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 H 1.482420 0.000000 + 3 H 1.482420 2.420781 0.000000 + 4 H 1.482420 2.420781 2.420781 0.000000 + 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 + Stoichiometry H4Si + Framework group TD[O(Si),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.855876 0.855876 0.855876 + 3 1 0 -0.855876 -0.855876 0.855876 + 4 1 0 -0.855876 0.855876 -0.855876 + 5 1 0 0.855876 -0.855876 -0.855876 + --------------------------------------------------------------------- + Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 + Leave Link 202 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 70 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D+00 0.1000000000D+01 + Atom H2 Shell 9 S 3 bf 19 - 19 1.617370308717 1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 10 S 1 bf 20 - 20 1.617370308717 1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 11 P 1 bf 21 - 23 1.617370308717 1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 12 S 3 bf 24 - 24 -1.617370308717 -1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 13 S 1 bf 25 - 25 -1.617370308717 -1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 14 P 1 bf 26 - 28 -1.617370308717 -1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 15 S 3 bf 29 - 29 -1.617370308717 1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 16 S 1 bf 30 - 30 -1.617370308717 1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 17 P 1 bf 31 - 33 -1.617370308717 1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 18 S 3 bf 34 - 34 1.617370308717 -1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 19 S 1 bf 35 - 35 1.617370308717 -1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 20 P 1 bf 36 - 38 1.617370308717 -1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + There are 12 symmetry adapted cartesian basis functions of A symmetry. + There are 9 symmetry adapted cartesian basis functions of B1 symmetry. + There are 9 symmetry adapted cartesian basis functions of B2 symmetry. + There are 9 symmetry adapted cartesian basis functions of B3 symmetry. + There are 11 symmetry adapted basis functions of A symmetry. + There are 9 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + There are 9 symmetry adapted basis functions of B3 symmetry. + 38 basis functions, 99 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 21.3018226145 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 38 RedAO= T EigKep= 1.59D-02 NBF= 11 9 9 9 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 11 9 9 9 + Leave Link 302 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -291.016697390631 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1156180. + IVT= 24235 IEndB= 24235 NGot= 33554432 MDV= 33389524 + LenX= 33389524 LenY= 33387562 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -291.220196861211 + DIIS: error= 3.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -291.220196861211 IErMin= 1 ErrMin= 3.82D-02 + ErrMax= 3.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-02 BMatP= 2.98D-02 + IDIUse=3 WtCom= 6.18D-01 WtEn= 3.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.659 Goal= None Shift= 0.000 + GapD= 0.659 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.23D-03 MaxDP=5.46D-02 OVMax= 4.46D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -291.242278570310 Delta-E= -0.022081709099 Rises=F Damp=F + DIIS: error= 2.66D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -291.242278570310 IErMin= 2 ErrMin= 2.66D-03 + ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-04 BMatP= 2.98D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 + Coeff-Com: -0.612D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.596D-01 0.106D+01 + Gap= 0.653 Goal= None Shift= 0.000 + RMSDP=9.03D-04 MaxDP=9.78D-03 DE=-2.21D-02 OVMax= 7.95D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -291.242845537696 Delta-E= -0.000566967386 Rises=F Damp=F + DIIS: error= 7.55D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -291.242845537696 IErMin= 3 ErrMin= 7.55D-04 + ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 3.49D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 + Coeff-Com: 0.669D-02-0.181D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.664D-02-0.180D+00 0.117D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=2.51D-04 MaxDP=2.29D-03 DE=-5.67D-04 OVMax= 2.74D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -291.242885869010 Delta-E= -0.000040331314 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -291.242885869010 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 1.31D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: 0.578D-03-0.263D-01-0.900D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.577D-03-0.263D-01-0.898D-01 0.112D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=6.37D-05 MaxDP=5.81D-04 DE=-4.03D-05 OVMax= 7.26D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -291.242887977787 Delta-E= -0.000002108776 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -291.242887977787 IErMin= 5 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 6.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01 + Coeff: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=8.24D-05 DE=-2.11D-06 OVMax= 1.33D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -291.242888036260 Delta-E= -0.000000058474 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -291.242888036260 IErMin= 6 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01 + Coeff: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.59D-05 DE=-5.85D-08 OVMax= 1.14D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -291.242888036777 Delta-E= -0.000000000517 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -291.242888036777 IErMin= 7 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00 + Coeff: 0.121D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=1.55D-06 DE=-5.17D-10 OVMax= 1.23D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -291.242888036783 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.31D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -291.242888036783 IErMin= 8 ErrMin= 1.31D-08 + ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-15 BMatP= 1.85D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01 + Coeff-Com: -0.933D-01 0.108D+01 + Coeff: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01 + Coeff: -0.933D-01 0.108D+01 + Gap= 0.654 Goal= None Shift= 0.000 + RMSDP=4.08D-09 MaxDP=5.17D-08 DE=-5.91D-12 OVMax= 3.37D-08 + + SCF Done: E(ROHF) = -291.242888037 A.U. after 8 cycles + NFock= 8 Conv=0.41D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.912139624883D+02 PE=-7.366768375627D+02 EE= 1.329181644231D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.00D-04 + Largest core mixing into a valence orbital is 9.19D-05 + Largest valence mixing into a core orbital is 2.00D-04 + Largest core mixing into a valence orbital is 9.19D-05 + Range of M.O.s used for correlation: 6 38 + NBasis= 38 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29 + Singles contribution to E2= -0.2863364461D-17 + Leave Link 801 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 33345337 + LASXX= 15951 LTotXX= 15951 LenRXX= 33648 + LTotAB= 17697 MaxLAS= 50292 LenRXY= 0 + NonZer= 49599 LenScr= 720896 LnRSAI= 50292 + LnScr1= 720896 LExtra= 0 Total= 1525732 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 33345337 + LASXX= 15951 LTotXX= 15951 LenRXX= 29676 + LTotAB= 13725 MaxLAS= 50292 LenRXY= 0 + NonZer= 45627 LenScr= 720896 LnRSAI= 50292 + LnScr1= 720896 LExtra= 0 Total= 1521760 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3052999836D-02 E2= -0.6008577988D-02 + alpha-beta T2 = 0.4356492180D-01 E2= -0.1043804278D+00 + beta-beta T2 = 0.3052999836D-02 E2= -0.6008577988D-02 + ANorm= 0.1024534490D+01 + E2 = -0.1163975837D+00 EUMP2 = -0.29135928562052D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29124288804D+03 E(PMP2)= -0.29135928562D+03 + Leave Link 804 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098977. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.26863598D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3041314D-02 conv= 1.00D-05. + RLE energy= -0.1144511620 + E3= -0.24884074D-01 EROMP3= -0.29138416969D+03 + E4(SDQ)= -0.50052899D-02 ROMP4(SDQ)= -0.29138917498D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11441806 E(Corr)= -291.35730610 + NORM(A)= 0.10236206D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4786971D-01 conv= 1.00D-05. + RLE energy= -0.1208971074 + DE(Corr)= -0.13893886 E(CORR)= -291.38182690 Delta=-2.45D-02 + NORM(A)= 0.10264446D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0127382D-01 conv= 1.00D-05. + RLE energy= -0.1254528703 + DE(Corr)= -0.14051197 E(CORR)= -291.38340001 Delta=-1.57D-03 + NORM(A)= 0.10287522D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6631082D-01 conv= 1.00D-05. + RLE energy= -0.1404408658 + DE(Corr)= -0.14175256 E(CORR)= -291.38464060 Delta=-1.24D-03 + NORM(A)= 0.10371481D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2876144D-02 conv= 1.00D-05. + RLE energy= -0.1500152910 + DE(Corr)= -0.14562442 E(CORR)= -291.38851246 Delta=-3.87D-03 + NORM(A)= 0.10433132D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0084925D-02 conv= 1.00D-05. + RLE energy= -0.1473437035 + DE(Corr)= -0.14803921 E(CORR)= -291.39092725 Delta=-2.41D-03 + NORM(A)= 0.10415457D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.7164180D-04 conv= 1.00D-05. + RLE energy= -0.1473794579 + DE(Corr)= -0.14736746 E(CORR)= -291.39025550 Delta= 6.72D-04 + NORM(A)= 0.10415764D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6696214D-05 conv= 1.00D-05. + RLE energy= -0.1473777231 + DE(Corr)= -0.14737782 E(CORR)= -291.39026586 Delta=-1.04D-05 + NORM(A)= 0.10415755D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3204532D-05 conv= 1.00D-05. + RLE energy= -0.1473771036 + DE(Corr)= -0.14737731 E(CORR)= -291.39026534 Delta= 5.18D-07 + NORM(A)= 0.10415750D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9662336D-06 conv= 1.00D-05. + RLE energy= -0.1473771161 + DE(Corr)= -0.14737712 E(CORR)= -291.39026516 Delta= 1.83D-07 + NORM(A)= 0.10415750D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.4272265D-07 conv= 1.00D-05. + RLE energy= -0.1473771178 + DE(Corr)= -0.14737712 E(CORR)= -291.39026515 Delta= 6.88D-09 + NORM(A)= 0.10415749D+01 + CI/CC converged in 11 iterations to DelEn= 6.88D-09 Conv= 1.00D-07 ErrA1= 9.43D-07 Conv= 1.00D-05 + Largest amplitude= 2.77D-02 + Time for triples= 13.37 seconds. + T4(CCSD)= -0.24997963D-02 + T5(CCSD)= 0.58880901D-04 + CCSD(T)= -0.29139270607D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 16.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781 + Alpha occ. eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 + Alpha virt. eigenvalues -- 0.16920 0.16920 0.16920 0.21376 0.41510 + Alpha virt. eigenvalues -- 0.41510 0.41510 0.50930 0.50930 0.52318 + Alpha virt. eigenvalues -- 0.61222 0.61222 0.61222 0.78088 1.12933 + Alpha virt. eigenvalues -- 1.12933 1.12933 1.48235 1.48235 1.48235 + Alpha virt. eigenvalues -- 1.77174 1.77174 1.77174 1.97542 1.97542 + Alpha virt. eigenvalues -- 2.10130 2.26400 2.26400 2.26400 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781 + 1 1 Si 1S 1.00084 -0.26468 0.00000 0.00000 0.00000 + 2 2S -0.00309 1.03280 0.00000 0.00000 0.00000 + 3 3S 0.00069 0.03441 0.00000 0.00000 0.00000 + 4 4S -0.00068 -0.02451 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.99444 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.99444 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99444 + 8 6PX 0.00000 0.00000 0.01866 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.01866 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01866 + 11 7PX 0.00000 0.00000 -0.00349 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.00349 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00349 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 + 16 8D-1 0.00000 0.00000 -0.00014 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00014 + 19 2 H 1S -0.00006 -0.00080 0.00061 0.00061 0.00061 + 20 2S 0.00013 0.00462 0.00067 0.00067 0.00067 + 21 3PX 0.00002 0.00006 -0.00035 -0.00034 -0.00034 + 22 3PY 0.00002 0.00006 -0.00034 -0.00035 -0.00034 + 23 3PZ 0.00002 0.00006 -0.00034 -0.00034 -0.00035 + 24 3 H 1S -0.00006 -0.00080 -0.00061 -0.00061 0.00061 + 25 2S 0.00013 0.00462 -0.00067 -0.00067 0.00067 + 26 3PX -0.00002 -0.00006 -0.00035 -0.00034 0.00034 + 27 3PY -0.00002 -0.00006 -0.00034 -0.00035 0.00034 + 28 3PZ 0.00002 0.00006 0.00034 0.00034 -0.00035 + 29 4 H 1S -0.00006 -0.00080 -0.00061 0.00061 -0.00061 + 30 2S 0.00013 0.00462 -0.00067 0.00067 -0.00067 + 31 3PX -0.00002 -0.00006 -0.00035 0.00034 -0.00034 + 32 3PY 0.00002 0.00006 0.00034 -0.00035 0.00034 + 33 3PZ -0.00002 -0.00006 -0.00034 0.00034 -0.00035 + 34 5 H 1S -0.00006 -0.00080 0.00061 -0.00061 -0.00061 + 35 2S 0.00013 0.00462 0.00067 -0.00067 -0.00067 + 36 3PX 0.00002 0.00006 -0.00035 0.00034 0.00034 + 37 3PY -0.00002 -0.00006 0.00034 -0.00035 -0.00034 + 38 3PZ -0.00002 -0.00006 0.00034 -0.00034 -0.00035 + 6 7 8 9 10 + (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V + Eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 0.16920 + 1 1 Si 1S 0.05571 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.22486 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.40904 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.23866 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.15945 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.15945 0.00000 + 7 5PZ 0.00000 0.00000 -0.15945 0.00000 -0.08222 + 8 6PX 0.00000 0.33482 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.33482 0.00000 + 10 6PZ 0.00000 0.00000 0.33482 0.00000 0.13764 + 11 7PX 0.00000 0.15148 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.15148 0.00000 + 13 7PZ 0.00000 0.00000 0.15148 0.00000 1.68279 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.09086 0.00000 + 16 8D-1 0.00000 0.09086 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.09086 0.00000 -0.09711 + 19 2 H 1S 0.17438 0.22219 0.22219 0.22219 -0.08999 + 20 2S 0.05330 0.13797 0.13797 0.13797 -0.83749 + 21 3PX -0.01000 -0.00392 -0.00868 -0.00868 0.00064 + 22 3PY -0.01000 -0.00868 -0.00868 -0.00392 0.00064 + 23 3PZ -0.01000 -0.00868 -0.00392 -0.00868 0.01483 + 24 3 H 1S 0.17438 -0.22219 0.22219 -0.22219 -0.08999 + 25 2S 0.05330 -0.13797 0.13797 -0.13797 -0.83749 + 26 3PX 0.01000 -0.00392 0.00868 -0.00868 -0.00064 + 27 3PY 0.01000 -0.00868 0.00868 -0.00392 -0.00064 + 28 3PZ -0.01000 0.00868 -0.00392 0.00868 0.01483 + 29 4 H 1S 0.17438 -0.22219 -0.22219 0.22219 0.08999 + 30 2S 0.05330 -0.13797 -0.13797 0.13797 0.83749 + 31 3PX 0.01000 -0.00392 -0.00868 0.00868 0.00064 + 32 3PY -0.01000 0.00868 0.00868 -0.00392 -0.00064 + 33 3PZ 0.01000 -0.00868 -0.00392 0.00868 0.01483 + 34 5 H 1S 0.17438 0.22219 -0.22219 -0.22219 0.08999 + 35 2S 0.05330 0.13797 -0.13797 -0.13797 0.83749 + 36 3PX -0.01000 -0.00392 0.00868 0.00868 -0.00064 + 37 3PY 0.01000 0.00868 -0.00868 -0.00392 0.00064 + 38 3PZ 0.01000 0.00868 -0.00392 -0.00868 0.01483 + 11 12 13 14 15 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.16920 0.16920 0.21376 0.41510 0.41510 + 1 1 Si 1S 0.00000 0.00000 0.04916 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.21026 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.42138 0.00000 0.00000 + 4 4S 0.00000 0.00000 2.69987 0.00000 0.00000 + 5 5PX 0.00000 -0.08222 0.00000 0.00000 0.00000 + 6 5PY -0.08222 0.00000 0.00000 0.00000 -0.22520 + 7 5PZ 0.00000 0.00000 0.00000 -0.22520 0.00000 + 8 6PX 0.00000 0.13764 0.00000 0.00000 0.00000 + 9 6PY 0.13764 0.00000 0.00000 0.00000 0.99738 + 10 6PZ 0.00000 0.00000 0.00000 0.99738 0.00000 + 11 7PX 0.00000 1.68279 0.00000 0.00000 0.00000 + 12 7PY 1.68279 0.00000 0.00000 0.00000 -0.39127 + 13 7PZ 0.00000 0.00000 0.00000 -0.39127 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.09711 0.00000 0.00000 0.00000 0.22145 + 16 8D-1 0.00000 -0.09711 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.22145 0.00000 + 19 2 H 1S -0.08999 -0.08999 -0.03340 0.18155 0.18155 + 20 2S -0.83749 -0.83749 -1.15639 -0.56036 -0.56036 + 21 3PX 0.00064 0.01483 -0.00002 -0.00392 -0.00392 + 22 3PY 0.01483 0.00064 -0.00002 -0.00392 0.00777 + 23 3PZ 0.00064 0.00064 -0.00002 0.00777 -0.00392 + 24 3 H 1S 0.08999 0.08999 -0.03340 0.18155 -0.18155 + 25 2S 0.83749 0.83749 -1.15639 -0.56036 0.56036 + 26 3PX 0.00064 0.01483 0.00002 0.00392 -0.00392 + 27 3PY 0.01483 0.00064 0.00002 0.00392 0.00777 + 28 3PZ -0.00064 -0.00064 -0.00002 0.00777 0.00392 + 29 4 H 1S -0.08999 0.08999 -0.03340 -0.18155 0.18155 + 30 2S -0.83749 0.83749 -1.15639 0.56036 -0.56036 + 31 3PX -0.00064 0.01483 0.00002 -0.00392 0.00392 + 32 3PY 0.01483 -0.00064 -0.00002 0.00392 0.00777 + 33 3PZ -0.00064 0.00064 0.00002 0.00777 0.00392 + 34 5 H 1S 0.08999 -0.08999 -0.03340 -0.18155 -0.18155 + 35 2S 0.83749 -0.83749 -1.15639 0.56036 0.56036 + 36 3PX -0.00064 0.01483 -0.00002 0.00392 0.00392 + 37 3PY 0.01483 -0.00064 0.00002 -0.00392 0.00777 + 38 3PZ 0.00064 -0.00064 0.00002 0.00777 -0.00392 + 16 17 18 19 20 + (T2)--V (E)--V (E)--V (A1)--V (T2)--V + Eigenvalues -- 0.41510 0.50930 0.50930 0.52318 0.61222 + 1 1 Si 1S 0.00000 0.00000 0.00000 -0.05573 0.00000 + 2 2S 0.00000 0.00000 0.00000 -0.37236 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.78428 0.00000 + 4 4S 0.00000 0.00000 0.00000 4.44912 0.00000 + 5 5PX -0.22520 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.16316 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.99738 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.65727 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.39127 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 1.89229 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.94063 -0.12436 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.93980 + 16 8D-1 0.22145 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.12436 0.94063 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18155 0.00000 0.00000 -0.36175 0.18331 + 20 2S -0.56036 0.00000 0.00000 -0.78558 -1.15277 + 21 3PX 0.00777 -0.01381 0.03339 0.00748 0.04109 + 22 3PY -0.00392 -0.02201 -0.02865 0.00748 0.01431 + 23 3PZ -0.00392 0.03582 -0.00474 0.00748 0.04109 + 24 3 H 1S -0.18155 0.00000 0.00000 -0.36175 -0.18331 + 25 2S 0.56036 0.00000 0.00000 -0.78558 1.15277 + 26 3PX 0.00777 0.01381 -0.03339 -0.00748 0.04109 + 27 3PY -0.00392 0.02201 0.02865 -0.00748 0.01431 + 28 3PZ 0.00392 0.03582 -0.00474 0.00748 -0.04109 + 29 4 H 1S -0.18155 0.00000 0.00000 -0.36175 0.18331 + 30 2S 0.56036 0.00000 0.00000 -0.78558 -1.15277 + 31 3PX 0.00777 0.01381 -0.03339 -0.00748 -0.04109 + 32 3PY 0.00392 -0.02201 -0.02865 0.00748 0.01431 + 33 3PZ -0.00392 -0.03582 0.00474 -0.00748 -0.04109 + 34 5 H 1S 0.18155 0.00000 0.00000 -0.36175 -0.18331 + 35 2S -0.56036 0.00000 0.00000 -0.78558 1.15277 + 36 3PX 0.00777 -0.01381 0.03339 0.00748 -0.04109 + 37 3PY 0.00392 0.02201 0.02865 -0.00748 0.01431 + 38 3PZ 0.00392 -0.03582 0.00474 -0.00748 0.04109 + 21 22 23 24 25 + (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V + Eigenvalues -- 0.61222 0.61222 0.78088 1.12933 1.12933 + 1 1 Si 1S 0.00000 0.00000 -0.08024 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.17522 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.81437 0.00000 0.00000 + 4 4S 0.00000 0.00000 4.79499 0.00000 0.00000 + 5 5PX 0.00000 0.16316 0.00000 -0.13431 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.13431 + 7 5PZ 0.16316 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 -0.65727 0.00000 0.48843 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.48843 + 10 6PZ -0.65727 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 1.89229 0.00000 0.02146 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.02146 + 13 7PZ 1.89229 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.91167 + 16 8D-1 0.00000 0.93980 0.00000 0.91167 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.93980 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.18331 0.18331 0.58222 -0.73041 -0.73041 + 20 2S -1.15277 -1.15277 -1.53889 0.36153 0.36153 + 21 3PX 0.04109 0.01431 0.02444 -0.06397 -0.03272 + 22 3PY 0.04109 0.04109 0.02444 -0.03272 -0.06397 + 23 3PZ 0.01431 0.04109 0.02444 -0.03272 -0.03272 + 24 3 H 1S 0.18331 -0.18331 0.58222 0.73041 0.73041 + 25 2S -1.15277 1.15277 -1.53889 -0.36153 -0.36153 + 26 3PX -0.04109 0.01431 -0.02444 -0.06397 -0.03272 + 27 3PY -0.04109 0.04109 -0.02444 -0.03272 -0.06397 + 28 3PZ 0.01431 -0.04109 0.02444 0.03272 0.03272 + 29 4 H 1S -0.18331 -0.18331 0.58222 0.73041 -0.73041 + 30 2S 1.15277 1.15277 -1.53889 -0.36153 0.36153 + 31 3PX 0.04109 0.01431 -0.02444 -0.06397 0.03272 + 32 3PY -0.04109 -0.04109 0.02444 0.03272 -0.06397 + 33 3PZ 0.01431 0.04109 -0.02444 -0.03272 0.03272 + 34 5 H 1S -0.18331 0.18331 0.58222 -0.73041 0.73041 + 35 2S 1.15277 -1.15277 -1.53889 0.36153 -0.36153 + 36 3PX -0.04109 0.01431 0.02444 -0.06397 0.03272 + 37 3PY 0.04109 -0.04109 -0.02444 0.03272 -0.06397 + 38 3PZ 0.01431 -0.04109 -0.02444 0.03272 -0.03272 + 26 27 28 29 30 + (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V + Eigenvalues -- 1.12933 1.48235 1.48235 1.48235 1.77174 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.01953 + 7 5PZ -0.13431 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00581 + 10 6PZ 0.48843 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.30923 + 13 7PZ 0.02146 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.53484 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.91167 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.73041 0.00000 0.00000 0.00000 -0.14028 + 20 2S 0.36153 0.00000 0.00000 0.00000 0.10958 + 21 3PX -0.03272 0.00000 0.35431 0.35431 -0.17643 + 22 3PY -0.03272 0.35431 -0.35431 0.00000 0.49947 + 23 3PZ -0.06397 -0.35431 0.00000 -0.35431 -0.17643 + 24 3 H 1S -0.73041 0.00000 0.00000 0.00000 0.14028 + 25 2S 0.36153 0.00000 0.00000 0.00000 -0.10958 + 26 3PX 0.03272 0.00000 -0.35431 0.35431 -0.17643 + 27 3PY 0.03272 0.35431 0.35431 0.00000 0.49947 + 28 3PZ -0.06397 0.35431 0.00000 0.35431 0.17643 + 29 4 H 1S 0.73041 0.00000 0.00000 0.00000 -0.14028 + 30 2S -0.36153 0.00000 0.00000 0.00000 0.10958 + 31 3PX -0.03272 0.00000 0.35431 -0.35431 0.17643 + 32 3PY 0.03272 -0.35431 0.35431 0.00000 0.49947 + 33 3PZ -0.06397 -0.35431 0.00000 0.35431 0.17643 + 34 5 H 1S 0.73041 0.00000 0.00000 0.00000 0.14028 + 35 2S -0.36153 0.00000 0.00000 0.00000 -0.10958 + 36 3PX 0.03272 0.00000 -0.35431 -0.35431 0.17643 + 37 3PY -0.03272 -0.35431 -0.35431 0.00000 0.49947 + 38 3PZ -0.06397 0.35431 0.00000 -0.35431 -0.17643 + 31 32 33 34 35 + (T2)--V (T2)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 1.77174 1.77174 1.97542 1.97542 2.10130 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.04409 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06890 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.81088 + 4 4S 0.00000 0.00000 0.00000 0.00000 1.06930 + 5 5PX 0.01953 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.01953 0.00000 0.00000 0.00000 + 8 6PX 0.00581 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00581 0.00000 0.00000 0.00000 + 11 7PX -0.30923 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.30923 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.56623 0.45239 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.53484 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.45239 0.56623 0.00000 + 18 8D-2 0.00000 0.53484 0.00000 0.00000 0.00000 + 19 2 H 1S -0.14028 -0.14028 0.00000 0.00000 -0.09551 + 20 2S 0.10958 0.10958 0.00000 0.00000 -0.47264 + 21 3PX 0.49947 -0.17643 0.45190 -0.17688 0.36741 + 22 3PY -0.17643 -0.17643 -0.07276 0.47980 0.36741 + 23 3PZ -0.17643 0.49947 -0.37914 -0.30292 0.36741 + 24 3 H 1S 0.14028 -0.14028 0.00000 0.00000 -0.09551 + 25 2S -0.10958 0.10958 0.00000 0.00000 -0.47264 + 26 3PX 0.49947 0.17643 -0.45190 0.17688 -0.36741 + 27 3PY -0.17643 0.17643 0.07276 -0.47980 -0.36741 + 28 3PZ 0.17643 0.49947 -0.37914 -0.30292 0.36741 + 29 4 H 1S 0.14028 0.14028 0.00000 0.00000 -0.09551 + 30 2S -0.10958 -0.10958 0.00000 0.00000 -0.47264 + 31 3PX 0.49947 -0.17643 -0.45190 0.17688 -0.36741 + 32 3PY 0.17643 0.17643 -0.07276 0.47980 0.36741 + 33 3PZ -0.17643 0.49947 0.37914 0.30292 -0.36741 + 34 5 H 1S -0.14028 0.14028 0.00000 0.00000 -0.09551 + 35 2S 0.10958 -0.10958 0.00000 0.00000 -0.47264 + 36 3PX 0.49947 0.17643 0.45190 -0.17688 0.36741 + 37 3PY 0.17643 -0.17643 0.07276 -0.47980 -0.36741 + 38 3PZ 0.17643 0.49947 0.37914 0.30292 -0.36741 + 36 37 38 + (T2)--V (T2)--V (T2)--V + Eigenvalues -- 2.26400 2.26400 2.26400 + 1 1 Si 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.19242 + 6 5PY -0.19242 0.00000 0.00000 + 7 5PZ 0.00000 -0.19242 0.00000 + 8 6PX 0.00000 0.00000 1.19004 + 9 6PY 1.19004 0.00000 0.00000 + 10 6PZ 0.00000 1.19004 0.00000 + 11 7PX 0.00000 0.00000 0.54176 + 12 7PY 0.54176 0.00000 0.00000 + 13 7PZ 0.00000 0.54176 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 1.02288 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 1.02288 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 1.02288 0.00000 + 19 2 H 1S -0.40168 -0.40168 -0.40168 + 20 2S -0.51193 -0.51193 -0.51193 + 21 3PX 0.44084 0.44084 0.37441 + 22 3PY 0.37441 0.44084 0.44084 + 23 3PZ 0.44084 0.37441 0.44084 + 24 3 H 1S 0.40168 -0.40168 0.40168 + 25 2S 0.51193 -0.51193 0.51193 + 26 3PX 0.44084 -0.44084 0.37441 + 27 3PY 0.37441 -0.44084 0.44084 + 28 3PZ -0.44084 0.37441 -0.44084 + 29 4 H 1S -0.40168 0.40168 0.40168 + 30 2S -0.51193 0.51193 0.51193 + 31 3PX -0.44084 0.44084 0.37441 + 32 3PY 0.37441 -0.44084 -0.44084 + 33 3PZ -0.44084 0.37441 0.44084 + 34 5 H 1S 0.40168 0.40168 -0.40168 + 35 2S 0.51193 0.51193 -0.51193 + 36 3PX -0.44084 -0.44084 0.37441 + 37 3PY 0.37441 0.44084 -0.44084 + 38 3PZ 0.44084 0.37441 -0.44084 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07484 + 2 2S -0.28899 1.11725 + 3 3S 0.01436 -0.05643 0.16850 + 4 4S 0.01910 -0.07898 0.09678 0.05756 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01433 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03483 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02763 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01462 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482 + 20 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133 + 21 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028 + 22 3PY -0.00055 0.00231 -0.00409 -0.00239 0.00105 + 23 3PZ -0.00055 0.00231 -0.00409 -0.00239 0.00105 + 24 3 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482 + 25 2S 0.00188 -0.00721 0.02196 0.01261 0.02133 + 26 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028 + 27 3PY 0.00055 -0.00231 0.00409 0.00239 0.00105 + 28 3PZ -0.00055 0.00231 -0.00409 -0.00239 -0.00105 + 29 4 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482 + 30 2S 0.00188 -0.00721 0.02196 0.01261 0.02133 + 31 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028 + 32 3PY -0.00055 0.00231 -0.00409 -0.00239 -0.00105 + 33 3PZ 0.00055 -0.00231 0.00409 0.00239 0.00105 + 34 5 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482 + 35 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133 + 36 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028 + 37 3PY 0.00055 -0.00231 0.00409 0.00239 -0.00105 + 38 3PZ 0.00055 -0.00231 0.00409 0.00239 -0.00105 + 6 7 8 9 10 + 6 5PY 1.01433 + 7 5PZ 0.00000 1.01433 + 8 6PX 0.00000 0.00000 0.11245 + 9 6PY -0.03483 0.00000 0.00000 0.11245 + 10 6PZ 0.00000 -0.03483 0.00000 0.00000 0.11245 + 11 7PX 0.00000 0.00000 0.05065 0.00000 0.00000 + 12 7PY -0.02763 0.00000 0.00000 0.05065 0.00000 + 13 7PZ 0.00000 -0.02763 0.00000 0.00000 0.05065 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.01462 0.00000 0.00000 0.03042 0.00000 + 16 8D-1 0.00000 0.00000 0.03042 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.01462 0.00000 0.00000 0.03042 + 19 2 H 1S -0.03482 -0.03482 0.07441 0.07441 0.07441 + 20 2S -0.02133 -0.02133 0.04621 0.04621 0.04621 + 21 3PX 0.00105 0.00105 -0.00132 -0.00291 -0.00291 + 22 3PY 0.00028 0.00105 -0.00291 -0.00132 -0.00291 + 23 3PZ 0.00105 0.00028 -0.00291 -0.00291 -0.00132 + 24 3 H 1S 0.03482 -0.03482 -0.07441 -0.07441 0.07441 + 25 2S 0.02133 -0.02133 -0.04621 -0.04621 0.04621 + 26 3PX 0.00105 -0.00105 -0.00132 -0.00291 0.00291 + 27 3PY 0.00028 -0.00105 -0.00291 -0.00132 0.00291 + 28 3PZ -0.00105 0.00028 0.00291 0.00291 -0.00132 + 29 4 H 1S -0.03482 0.03482 -0.07441 0.07441 -0.07441 + 30 2S -0.02133 0.02133 -0.04621 0.04621 -0.04621 + 31 3PX -0.00105 0.00105 -0.00132 0.00291 -0.00291 + 32 3PY 0.00028 -0.00105 0.00291 -0.00132 0.00291 + 33 3PZ -0.00105 0.00028 -0.00291 0.00291 -0.00132 + 34 5 H 1S 0.03482 0.03482 0.07441 -0.07441 -0.07441 + 35 2S 0.02133 0.02133 0.04621 -0.04621 -0.04621 + 36 3PX -0.00105 -0.00105 -0.00132 0.00291 0.00291 + 37 3PY 0.00028 0.00105 0.00291 -0.00132 -0.00291 + 38 3PZ 0.00105 0.00028 0.00291 -0.00291 -0.00132 + 11 12 13 14 15 + 11 7PX 0.02296 + 12 7PY 0.00000 0.02296 + 13 7PZ 0.00000 0.00000 0.02296 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.01376 0.00000 0.00000 0.00826 + 16 8D-1 0.01376 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.01376 0.00000 0.00000 + 19 2 H 1S 0.03366 0.03366 0.03366 0.00000 0.02019 + 20 2S 0.02090 0.02090 0.02090 0.00000 0.01254 + 21 3PX -0.00059 -0.00131 -0.00131 0.00000 -0.00079 + 22 3PY -0.00131 -0.00059 -0.00131 0.00000 -0.00036 + 23 3PZ -0.00131 -0.00131 -0.00059 0.00000 -0.00079 + 24 3 H 1S -0.03366 -0.03366 0.03366 0.00000 -0.02019 + 25 2S -0.02090 -0.02090 0.02090 0.00000 -0.01254 + 26 3PX -0.00059 -0.00131 0.00131 0.00000 -0.00079 + 27 3PY -0.00131 -0.00059 0.00131 0.00000 -0.00036 + 28 3PZ 0.00131 0.00131 -0.00059 0.00000 0.00079 + 29 4 H 1S -0.03366 0.03366 -0.03366 0.00000 0.02019 + 30 2S -0.02090 0.02090 -0.02090 0.00000 0.01254 + 31 3PX -0.00059 0.00131 -0.00131 0.00000 0.00079 + 32 3PY 0.00131 -0.00059 0.00131 0.00000 -0.00036 + 33 3PZ -0.00131 0.00131 -0.00059 0.00000 0.00079 + 34 5 H 1S 0.03366 -0.03366 -0.03366 0.00000 -0.02019 + 35 2S 0.02090 -0.02090 -0.02090 0.00000 -0.01254 + 36 3PX -0.00059 0.00131 0.00131 0.00000 0.00079 + 37 3PY 0.00131 -0.00059 -0.00131 0.00000 -0.00036 + 38 3PZ 0.00131 -0.00131 -0.00059 0.00000 -0.00079 + 16 17 18 19 20 + 16 8D-1 0.00826 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00826 + 19 2 H 1S 0.02019 0.00000 0.02019 0.17852 + 20 2S 0.01254 0.00000 0.01254 0.10126 0.05997 + 21 3PX -0.00036 0.00000 -0.00079 -0.00647 -0.00347 + 22 3PY -0.00079 0.00000 -0.00079 -0.00647 -0.00347 + 23 3PZ -0.00079 0.00000 -0.00036 -0.00647 -0.00347 + 24 3 H 1S -0.02019 0.00000 0.02019 -0.01896 -0.02137 + 25 2S -0.01254 0.00000 0.01254 -0.02137 -0.01617 + 26 3PX -0.00036 0.00000 0.00079 0.00087 -0.00001 + 27 3PY -0.00079 0.00000 0.00079 0.00087 -0.00001 + 28 3PZ 0.00079 0.00000 -0.00036 0.00124 0.00132 + 29 4 H 1S -0.02019 0.00000 -0.02019 -0.01896 -0.02137 + 30 2S -0.01254 0.00000 -0.01254 -0.02137 -0.01617 + 31 3PX -0.00036 0.00000 -0.00079 0.00087 -0.00001 + 32 3PY 0.00079 0.00000 0.00079 0.00124 0.00132 + 33 3PZ -0.00079 0.00000 -0.00036 0.00087 -0.00001 + 34 5 H 1S 0.02019 0.00000 -0.02019 -0.01896 -0.02137 + 35 2S 0.01254 0.00000 -0.01254 -0.02137 -0.01617 + 36 3PX -0.00036 0.00000 0.00079 0.00124 0.00132 + 37 3PY 0.00079 0.00000 -0.00079 0.00087 -0.00001 + 38 3PZ 0.00079 0.00000 -0.00036 0.00087 -0.00001 + 21 22 23 24 25 + 21 3PX 0.00027 + 22 3PY 0.00024 0.00027 + 23 3PZ 0.00024 0.00024 0.00027 + 24 3 H 1S -0.00087 -0.00087 0.00124 0.17852 + 25 2S 0.00001 0.00001 0.00132 0.10126 0.05997 + 26 3PX -0.00008 -0.00011 -0.00002 0.00647 0.00347 + 27 3PY -0.00011 -0.00008 -0.00002 0.00647 0.00347 + 28 3PZ 0.00002 0.00002 -0.00004 -0.00647 -0.00347 + 29 4 H 1S -0.00087 0.00124 -0.00087 -0.01896 -0.02137 + 30 2S 0.00001 0.00132 0.00001 -0.02137 -0.01617 + 31 3PX -0.00008 -0.00002 -0.00011 -0.00124 -0.00132 + 32 3PY 0.00002 -0.00004 0.00002 -0.00087 0.00001 + 33 3PZ -0.00011 -0.00002 -0.00008 0.00087 -0.00001 + 34 5 H 1S 0.00124 -0.00087 -0.00087 -0.01896 -0.02137 + 35 2S 0.00132 0.00001 0.00001 -0.02137 -0.01617 + 36 3PX -0.00004 0.00002 0.00002 -0.00087 0.00001 + 37 3PY -0.00002 -0.00008 -0.00011 -0.00124 -0.00132 + 38 3PZ -0.00002 -0.00011 -0.00008 0.00087 -0.00001 + 26 27 28 29 30 + 26 3PX 0.00027 + 27 3PY 0.00024 0.00027 + 28 3PZ -0.00024 -0.00024 0.00027 + 29 4 H 1S -0.00124 0.00087 -0.00087 0.17852 + 30 2S -0.00132 -0.00001 0.00001 0.10126 0.05997 + 31 3PX -0.00004 0.00002 -0.00002 0.00647 0.00347 + 32 3PY -0.00002 -0.00008 0.00011 -0.00647 -0.00347 + 33 3PZ 0.00002 0.00011 -0.00008 0.00647 0.00347 + 34 5 H 1S 0.00087 -0.00124 -0.00087 -0.01896 -0.02137 + 35 2S -0.00001 -0.00132 0.00001 -0.02137 -0.01617 + 36 3PX -0.00008 -0.00002 0.00011 -0.00087 0.00001 + 37 3PY 0.00002 -0.00004 -0.00002 0.00087 -0.00001 + 38 3PZ 0.00011 0.00002 -0.00008 -0.00124 -0.00132 + 31 32 33 34 35 + 31 3PX 0.00027 + 32 3PY -0.00024 0.00027 + 33 3PZ 0.00024 -0.00024 0.00027 + 34 5 H 1S 0.00087 -0.00087 -0.00124 0.17852 + 35 2S -0.00001 0.00001 -0.00132 0.10126 0.05997 + 36 3PX -0.00008 0.00011 -0.00002 -0.00647 -0.00347 + 37 3PY 0.00011 -0.00008 0.00002 0.00647 0.00347 + 38 3PZ 0.00002 -0.00002 -0.00004 0.00647 0.00347 + 36 37 38 + 36 3PX 0.00027 + 37 3PY -0.00024 0.00027 + 38 3PZ -0.00024 0.00024 0.00027 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07484 + 2 2S -0.28899 1.11725 + 3 3S 0.01436 -0.05643 0.16850 + 4 4S 0.01910 -0.07898 0.09678 0.05756 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01433 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03483 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02763 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01462 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482 + 20 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133 + 21 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028 + 22 3PY -0.00055 0.00231 -0.00409 -0.00239 0.00105 + 23 3PZ -0.00055 0.00231 -0.00409 -0.00239 0.00105 + 24 3 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482 + 25 2S 0.00188 -0.00721 0.02196 0.01261 0.02133 + 26 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028 + 27 3PY 0.00055 -0.00231 0.00409 0.00239 0.00105 + 28 3PZ -0.00055 0.00231 -0.00409 -0.00239 -0.00105 + 29 4 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482 + 30 2S 0.00188 -0.00721 0.02196 0.01261 0.02133 + 31 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028 + 32 3PY -0.00055 0.00231 -0.00409 -0.00239 -0.00105 + 33 3PZ 0.00055 -0.00231 0.00409 0.00239 0.00105 + 34 5 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482 + 35 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133 + 36 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028 + 37 3PY 0.00055 -0.00231 0.00409 0.00239 -0.00105 + 38 3PZ 0.00055 -0.00231 0.00409 0.00239 -0.00105 + 6 7 8 9 10 + 6 5PY 1.01433 + 7 5PZ 0.00000 1.01433 + 8 6PX 0.00000 0.00000 0.11245 + 9 6PY -0.03483 0.00000 0.00000 0.11245 + 10 6PZ 0.00000 -0.03483 0.00000 0.00000 0.11245 + 11 7PX 0.00000 0.00000 0.05065 0.00000 0.00000 + 12 7PY -0.02763 0.00000 0.00000 0.05065 0.00000 + 13 7PZ 0.00000 -0.02763 0.00000 0.00000 0.05065 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 -0.01462 0.00000 0.00000 0.03042 0.00000 + 16 8D-1 0.00000 0.00000 0.03042 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 -0.01462 0.00000 0.00000 0.03042 + 19 2 H 1S -0.03482 -0.03482 0.07441 0.07441 0.07441 + 20 2S -0.02133 -0.02133 0.04621 0.04621 0.04621 + 21 3PX 0.00105 0.00105 -0.00132 -0.00291 -0.00291 + 22 3PY 0.00028 0.00105 -0.00291 -0.00132 -0.00291 + 23 3PZ 0.00105 0.00028 -0.00291 -0.00291 -0.00132 + 24 3 H 1S 0.03482 -0.03482 -0.07441 -0.07441 0.07441 + 25 2S 0.02133 -0.02133 -0.04621 -0.04621 0.04621 + 26 3PX 0.00105 -0.00105 -0.00132 -0.00291 0.00291 + 27 3PY 0.00028 -0.00105 -0.00291 -0.00132 0.00291 + 28 3PZ -0.00105 0.00028 0.00291 0.00291 -0.00132 + 29 4 H 1S -0.03482 0.03482 -0.07441 0.07441 -0.07441 + 30 2S -0.02133 0.02133 -0.04621 0.04621 -0.04621 + 31 3PX -0.00105 0.00105 -0.00132 0.00291 -0.00291 + 32 3PY 0.00028 -0.00105 0.00291 -0.00132 0.00291 + 33 3PZ -0.00105 0.00028 -0.00291 0.00291 -0.00132 + 34 5 H 1S 0.03482 0.03482 0.07441 -0.07441 -0.07441 + 35 2S 0.02133 0.02133 0.04621 -0.04621 -0.04621 + 36 3PX -0.00105 -0.00105 -0.00132 0.00291 0.00291 + 37 3PY 0.00028 0.00105 0.00291 -0.00132 -0.00291 + 38 3PZ 0.00105 0.00028 0.00291 -0.00291 -0.00132 + 11 12 13 14 15 + 11 7PX 0.02296 + 12 7PY 0.00000 0.02296 + 13 7PZ 0.00000 0.00000 0.02296 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.01376 0.00000 0.00000 0.00826 + 16 8D-1 0.01376 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.01376 0.00000 0.00000 + 19 2 H 1S 0.03366 0.03366 0.03366 0.00000 0.02019 + 20 2S 0.02090 0.02090 0.02090 0.00000 0.01254 + 21 3PX -0.00059 -0.00131 -0.00131 0.00000 -0.00079 + 22 3PY -0.00131 -0.00059 -0.00131 0.00000 -0.00036 + 23 3PZ -0.00131 -0.00131 -0.00059 0.00000 -0.00079 + 24 3 H 1S -0.03366 -0.03366 0.03366 0.00000 -0.02019 + 25 2S -0.02090 -0.02090 0.02090 0.00000 -0.01254 + 26 3PX -0.00059 -0.00131 0.00131 0.00000 -0.00079 + 27 3PY -0.00131 -0.00059 0.00131 0.00000 -0.00036 + 28 3PZ 0.00131 0.00131 -0.00059 0.00000 0.00079 + 29 4 H 1S -0.03366 0.03366 -0.03366 0.00000 0.02019 + 30 2S -0.02090 0.02090 -0.02090 0.00000 0.01254 + 31 3PX -0.00059 0.00131 -0.00131 0.00000 0.00079 + 32 3PY 0.00131 -0.00059 0.00131 0.00000 -0.00036 + 33 3PZ -0.00131 0.00131 -0.00059 0.00000 0.00079 + 34 5 H 1S 0.03366 -0.03366 -0.03366 0.00000 -0.02019 + 35 2S 0.02090 -0.02090 -0.02090 0.00000 -0.01254 + 36 3PX -0.00059 0.00131 0.00131 0.00000 0.00079 + 37 3PY 0.00131 -0.00059 -0.00131 0.00000 -0.00036 + 38 3PZ 0.00131 -0.00131 -0.00059 0.00000 -0.00079 + 16 17 18 19 20 + 16 8D-1 0.00826 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00826 + 19 2 H 1S 0.02019 0.00000 0.02019 0.17852 + 20 2S 0.01254 0.00000 0.01254 0.10126 0.05997 + 21 3PX -0.00036 0.00000 -0.00079 -0.00647 -0.00347 + 22 3PY -0.00079 0.00000 -0.00079 -0.00647 -0.00347 + 23 3PZ -0.00079 0.00000 -0.00036 -0.00647 -0.00347 + 24 3 H 1S -0.02019 0.00000 0.02019 -0.01896 -0.02137 + 25 2S -0.01254 0.00000 0.01254 -0.02137 -0.01617 + 26 3PX -0.00036 0.00000 0.00079 0.00087 -0.00001 + 27 3PY -0.00079 0.00000 0.00079 0.00087 -0.00001 + 28 3PZ 0.00079 0.00000 -0.00036 0.00124 0.00132 + 29 4 H 1S -0.02019 0.00000 -0.02019 -0.01896 -0.02137 + 30 2S -0.01254 0.00000 -0.01254 -0.02137 -0.01617 + 31 3PX -0.00036 0.00000 -0.00079 0.00087 -0.00001 + 32 3PY 0.00079 0.00000 0.00079 0.00124 0.00132 + 33 3PZ -0.00079 0.00000 -0.00036 0.00087 -0.00001 + 34 5 H 1S 0.02019 0.00000 -0.02019 -0.01896 -0.02137 + 35 2S 0.01254 0.00000 -0.01254 -0.02137 -0.01617 + 36 3PX -0.00036 0.00000 0.00079 0.00124 0.00132 + 37 3PY 0.00079 0.00000 -0.00079 0.00087 -0.00001 + 38 3PZ 0.00079 0.00000 -0.00036 0.00087 -0.00001 + 21 22 23 24 25 + 21 3PX 0.00027 + 22 3PY 0.00024 0.00027 + 23 3PZ 0.00024 0.00024 0.00027 + 24 3 H 1S -0.00087 -0.00087 0.00124 0.17852 + 25 2S 0.00001 0.00001 0.00132 0.10126 0.05997 + 26 3PX -0.00008 -0.00011 -0.00002 0.00647 0.00347 + 27 3PY -0.00011 -0.00008 -0.00002 0.00647 0.00347 + 28 3PZ 0.00002 0.00002 -0.00004 -0.00647 -0.00347 + 29 4 H 1S -0.00087 0.00124 -0.00087 -0.01896 -0.02137 + 30 2S 0.00001 0.00132 0.00001 -0.02137 -0.01617 + 31 3PX -0.00008 -0.00002 -0.00011 -0.00124 -0.00132 + 32 3PY 0.00002 -0.00004 0.00002 -0.00087 0.00001 + 33 3PZ -0.00011 -0.00002 -0.00008 0.00087 -0.00001 + 34 5 H 1S 0.00124 -0.00087 -0.00087 -0.01896 -0.02137 + 35 2S 0.00132 0.00001 0.00001 -0.02137 -0.01617 + 36 3PX -0.00004 0.00002 0.00002 -0.00087 0.00001 + 37 3PY -0.00002 -0.00008 -0.00011 -0.00124 -0.00132 + 38 3PZ -0.00002 -0.00011 -0.00008 0.00087 -0.00001 + 26 27 28 29 30 + 26 3PX 0.00027 + 27 3PY 0.00024 0.00027 + 28 3PZ -0.00024 -0.00024 0.00027 + 29 4 H 1S -0.00124 0.00087 -0.00087 0.17852 + 30 2S -0.00132 -0.00001 0.00001 0.10126 0.05997 + 31 3PX -0.00004 0.00002 -0.00002 0.00647 0.00347 + 32 3PY -0.00002 -0.00008 0.00011 -0.00647 -0.00347 + 33 3PZ 0.00002 0.00011 -0.00008 0.00647 0.00347 + 34 5 H 1S 0.00087 -0.00124 -0.00087 -0.01896 -0.02137 + 35 2S -0.00001 -0.00132 0.00001 -0.02137 -0.01617 + 36 3PX -0.00008 -0.00002 0.00011 -0.00087 0.00001 + 37 3PY 0.00002 -0.00004 -0.00002 0.00087 -0.00001 + 38 3PZ 0.00011 0.00002 -0.00008 -0.00124 -0.00132 + 31 32 33 34 35 + 31 3PX 0.00027 + 32 3PY -0.00024 0.00027 + 33 3PZ 0.00024 -0.00024 0.00027 + 34 5 H 1S 0.00087 -0.00087 -0.00124 0.17852 + 35 2S -0.00001 0.00001 -0.00132 0.10126 0.05997 + 36 3PX -0.00008 0.00011 -0.00002 -0.00647 -0.00347 + 37 3PY 0.00011 -0.00008 0.00002 0.00647 0.00347 + 38 3PZ 0.00002 -0.00002 -0.00004 0.00647 0.00347 + 36 37 38 + 36 3PX 0.00027 + 37 3PY -0.00024 0.00027 + 38 3PZ -0.00024 0.00024 0.00027 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.14968 + 2 2S -0.15066 2.23449 + 3 3S -0.00083 -0.02090 0.33699 + 4 4S 0.00137 -0.04192 0.16517 0.11512 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02867 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02044 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00445 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 20 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 21 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 22 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 23 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 24 3 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 25 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 26 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 27 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 28 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 29 4 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 30 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 31 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 32 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 33 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 34 5 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 35 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 36 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 37 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 38 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 6 7 8 9 10 + 6 5PY 2.02867 + 7 5PZ 0.00000 2.02867 + 8 6PX 0.00000 0.00000 0.22490 + 9 6PY -0.02044 0.00000 0.00000 0.22490 + 10 6PZ 0.00000 -0.02044 0.00000 0.00000 0.22490 + 11 7PX 0.00000 0.00000 0.06434 0.00000 0.00000 + 12 7PY -0.00445 0.00000 0.00000 0.06434 0.00000 + 13 7PZ 0.00000 -0.00445 0.00000 0.00000 0.06434 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 20 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 21 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 22 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 23 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 24 3 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 25 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 26 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 27 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 28 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 29 4 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 30 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 31 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 32 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 33 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 34 5 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 35 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 36 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 37 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 38 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 11 12 13 14 15 + 11 7PX 0.04592 + 12 7PY 0.00000 0.04592 + 13 7PZ 0.00000 0.00000 0.04592 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01651 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 20 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 21 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 22 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 23 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 24 3 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 25 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 26 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 27 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 28 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 29 4 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 30 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 31 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 32 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 33 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 34 5 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 35 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 36 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 37 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 38 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 16 17 18 19 20 + 16 8D-1 0.01651 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.01651 + 19 2 H 1S 0.01086 0.00000 0.01086 0.35704 + 20 2S 0.00311 0.00000 0.00311 0.13870 0.11995 + 21 3PX 0.00014 0.00000 0.00001 0.00000 0.00000 + 22 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 23 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000 + 24 3 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 25 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 26 3PX 0.00014 0.00000 0.00001 0.00001 0.00000 + 27 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 + 28 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000 + 29 4 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 30 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 31 3PX 0.00014 0.00000 0.00001 0.00001 0.00000 + 32 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 33 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000 + 34 5 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 35 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 36 3PX 0.00014 0.00000 0.00001 0.00000 0.00000 + 37 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 + 38 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000 + 21 22 23 24 25 + 21 3PX 0.00053 + 22 3PY 0.00000 0.00053 + 23 3PZ 0.00000 0.00000 0.00053 + 24 3 H 1S 0.00001 0.00001 0.00000 0.35704 + 25 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380 + 30 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 34 5 H 1S 0.00000 0.00001 0.00001 -0.00024 -0.00380 + 35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 26 27 28 29 30 + 26 3PX 0.00053 + 27 3PY 0.00000 0.00053 + 28 3PZ 0.00000 0.00000 0.00053 + 29 4 H 1S 0.00000 0.00001 0.00001 0.35704 + 30 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380 + 35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3PX 0.00053 + 32 3PY 0.00000 0.00053 + 33 3PZ 0.00000 0.00000 0.00053 + 34 5 H 1S 0.00001 0.00001 0.00000 0.35704 + 35 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 + 36 3PX 0.00053 + 37 3PY 0.00000 0.00053 + 38 3PZ 0.00000 0.00000 0.00053 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00139 1.00069 1.00069 0.00000 + 3 3S 0.73159 0.36580 0.36580 0.00000 + 4 4S 0.41859 0.20929 0.20929 0.00000 + 5 5PX 1.99272 0.99636 0.99636 0.00000 + 6 5PY 1.99272 0.99636 0.99636 0.00000 + 7 5PZ 1.99272 0.99636 0.99636 0.00000 + 8 6PX 0.49524 0.24762 0.24762 0.00000 + 9 6PY 0.49524 0.24762 0.24762 0.00000 + 10 6PZ 0.49524 0.24762 0.24762 0.00000 + 11 7PX 0.23897 0.11948 0.11948 0.00000 + 12 7PY 0.23897 0.11948 0.11948 0.00000 + 13 7PZ 0.23897 0.11948 0.11948 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.07309 0.03655 0.03655 0.00000 + 16 8D-1 0.07309 0.03655 0.03655 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.07309 0.03655 0.03655 0.00000 + 19 2 H 1S 0.72941 0.36471 0.36471 0.00000 + 20 2S 0.36996 0.18498 0.18498 0.00000 + 21 3PX 0.00424 0.00212 0.00212 0.00000 + 22 3PY 0.00424 0.00212 0.00212 0.00000 + 23 3PZ 0.00424 0.00212 0.00212 0.00000 + 24 3 H 1S 0.72941 0.36471 0.36471 0.00000 + 25 2S 0.36996 0.18498 0.18498 0.00000 + 26 3PX 0.00424 0.00212 0.00212 0.00000 + 27 3PY 0.00424 0.00212 0.00212 0.00000 + 28 3PZ 0.00424 0.00212 0.00212 0.00000 + 29 4 H 1S 0.72941 0.36471 0.36471 0.00000 + 30 2S 0.36996 0.18498 0.18498 0.00000 + 31 3PX 0.00424 0.00212 0.00212 0.00000 + 32 3PY 0.00424 0.00212 0.00212 0.00000 + 33 3PZ 0.00424 0.00212 0.00212 0.00000 + 34 5 H 1S 0.72941 0.36471 0.36471 0.00000 + 35 2S 0.36996 0.18498 0.18498 0.00000 + 36 3PX 0.00424 0.00212 0.00212 0.00000 + 37 3PY 0.00424 0.00212 0.00212 0.00000 + 38 3PZ 0.00424 0.00212 0.00212 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 Si 11.925353 0.406581 0.406581 0.406581 0.406581 + 2 H 0.406581 0.755987 -0.016829 -0.016829 -0.016829 + 3 H 0.406581 -0.016829 0.755987 -0.016829 -0.016829 + 4 H 0.406581 -0.016829 -0.016829 0.755987 -0.016829 + 5 H 0.406581 -0.016829 -0.016829 -0.016829 0.755987 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.448322 0.000000 + 2 H -0.112081 0.000000 + 3 H -0.112081 0.000000 + 4 H -0.112081 0.000000 + 5 H -0.112081 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 69.0353 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8778 YY= -16.8778 ZZ= -16.8778 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= -1.4443 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.4622 YYYY= -43.4622 ZZZZ= -43.4622 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.4146 XXZZ= -14.4146 YYZZ= -14.4146 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.130182261446D+01 E-N=-7.366768376608D+02 KE= 2.912139624883D+02 + Symmetry A KE= 2.130946667407D+02 + Symmetry B1 KE= 2.603976524923D+01 + Symmetry B2 KE= 2.603976524923D+01 + Symmetry B3 KE= 2.603976524923D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.781400 92.240049 + 2 (A1)--O -6.131882 13.243913 + 3 (T2)--O -4.237805 12.197911 + 4 (T2)--O -4.237805 12.197911 + 5 (T2)--O -4.237805 12.197911 + 6 (A1)--O -0.732667 1.063372 + 7 (T2)--O -0.484636 0.821971 + 8 (T2)--O -0.484636 0.821971 + 9 (T2)--O -0.484636 0.821971 + 10 (T2)--V 0.169205 0.478527 + 11 (T2)--V 0.169205 0.478527 + 12 (T2)--V 0.169205 0.478527 + 13 (A1)--V 0.213756 1.049942 + 14 (T2)--V 0.415097 1.294423 + 15 (T2)--V 0.415097 1.294423 + 16 (T2)--V 0.415097 1.294423 + 17 (E)--V 0.509300 0.951576 + 18 (E)--V 0.509300 0.951576 + 19 (A1)--V 0.523182 0.957838 + 20 (T2)--V 0.612220 1.333537 + 21 (T2)--V 0.612220 1.333537 + 22 (T2)--V 0.612220 1.333537 + 23 (A1)--V 0.780880 2.071958 + 24 (T2)--V 1.129332 2.091133 + 25 (T2)--V 1.129332 2.091133 + 26 (T2)--V 1.129332 2.091133 + 27 (T1)--V 1.482354 1.838496 + 28 (T1)--V 1.482354 1.838496 + 29 (T1)--V 1.482354 1.838496 + 30 (T2)--V 1.771737 2.127880 + 31 (T2)--V 1.771737 2.127880 + 32 (T2)--V 1.771737 2.127880 + 33 (E)--V 1.975422 2.332601 + 34 (E)--V 1.975422 2.332601 + 35 (A1)--V 2.101302 2.881269 + 36 (T2)--V 2.263998 3.171979 + 37 (T2)--V 2.263998 3.171979 + 38 (T2)--V 2.263998 3.171979 + Total kinetic energy from orbitals= 2.912139624883D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1 + ,1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1, + 1.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1- + A1\HF=-291.242888\MP2=-291.3592856\MP3=-291.3841697\PUHF=-291.242888\P + MP2-0=-291.3592856\MP4SDQ=-291.389175\CCSD=-291.3902652\CCSD(T)=-291.3 + 927061\RMSD=4.076e-09\PG=TD [O(Si1),4C3(H1)]\\@ + + + SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. + Job cpu time: 0 days 0 hours 0 minutes 18.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:12:32 2019. diff --git a/Ref/Molecules/g09/VDZ/SiH4.xyz b/Ref/Molecules/g09/VDZ/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/Ref/Molecules/g09/VDZ/SiO.inp b/Ref/Molecules/g09/VDZ/SiO.inp new file mode 100644 index 0000000..11958b2 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/Ref/Molecules/g09/VDZ/SiO.out b/Ref/Molecules/g09/VDZ/SiO.out new file mode 100644 index 0000000..5c5b698 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiO.out @@ -0,0 +1,1449 @@ + Entering Gaussian System, Link 0=g09 + Input=SiO.inp + Output=SiO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40052.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40053. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 00:12:32 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + O 1 sio + Variables: + sio 1.51283 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 16 + AtmWgt= 27.9769284 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 8.0000000 + Leave Link 101 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.512826 + --------------------------------------------------------------------- + Stoichiometry OSi + Framework group C*V[C*(OSi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.550118 + 2 8 0 0.000000 0.000000 -0.962707 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177 + Leave Link 202 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 72 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.039573247224 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.039573247224 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.039573247224 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.039573247224 + 0.2750000000D+00 0.1000000000D+01 + Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -1.819253182642 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 -1.819253182642 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -1.819253182642 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.819253182642 + 0.1185000000D+01 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 39.1769149851 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 5.68D-02 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -363.536470503659 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1014234. + IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 + LenX= 33452861 LenY= 33451264 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -363.609743030062 + DIIS: error= 8.00D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -363.609743030062 IErMin= 1 ErrMin= 8.00D-02 + ErrMax= 8.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-01 BMatP= 2.31D-01 + IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.285 Goal= None Shift= 0.000 + GapD= 0.285 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.79D-02 MaxDP=2.07D-01 OVMax= 3.03D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -363.683997865421 Delta-E= -0.074254835360 Rises=F Damp=T + DIIS: error= 2.80D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -363.683997865421 IErMin= 2 ErrMin= 2.80D-02 + ErrMax= 2.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 2.31D-01 + IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01 + Coeff-Com: 0.226D-01 0.977D+00 + Coeff-En: 0.120D+00 0.880D+00 + Coeff: 0.499D-01 0.950D+00 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.98D-03 MaxDP=3.56D-02 DE=-7.43D-02 OVMax= 1.75D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -363.788487850202 Delta-E= -0.104489984780 Rises=F Damp=F + DIIS: error= 6.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -363.788487850202 IErMin= 3 ErrMin= 6.22D-03 + ErrMax= 6.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.57D-02 + IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02 + Coeff-Com: -0.641D-01 0.363D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.601D-01 0.340D-01 0.103D+01 + Gap= 0.486 Goal= None Shift= 0.000 + RMSDP=1.05D-03 MaxDP=9.07D-03 DE=-1.04D-01 OVMax= 1.45D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -363.789799797163 Delta-E= -0.001311946962 Rises=F Damp=F + DIIS: error= 8.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -363.789799797163 IErMin= 4 ErrMin= 8.02D-04 + ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 1.10D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 + Coeff-Com: 0.228D-01-0.300D-01-0.308D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.226D-01-0.297D-01-0.306D+00 0.131D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=3.68D-04 MaxDP=2.89D-03 DE=-1.31D-03 OVMax= 5.08D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -363.789868042104 Delta-E= -0.000068244940 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -363.789868042104 IErMin= 5 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 2.44D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: -0.463D-03 0.175D-02 0.756D-03-0.114D+00 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.463D-03 0.175D-02 0.755D-03-0.114D+00 0.111D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=5.92D-05 MaxDP=4.55D-04 DE=-6.82D-05 OVMax= 8.46D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -363.789869791243 Delta-E= -0.000001749139 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -363.789869791243 IErMin= 6 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 5.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-02 0.180D-02 0.983D-02-0.162D-01-0.249D+00 0.126D+01 + Coeff: -0.124D-02 0.180D-02 0.983D-02-0.162D-01-0.249D+00 0.126D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.28D-04 DE=-1.75D-06 OVMax= 2.64D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -363.789870002717 Delta-E= -0.000000211474 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -363.789870002717 IErMin= 7 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D-03-0.569D-03-0.544D-02 0.165D-01 0.327D-01-0.643D+00 + Coeff-Com: 0.160D+01 + Coeff: 0.422D-03-0.569D-03-0.544D-02 0.165D-01 0.327D-01-0.643D+00 + Coeff: 0.160D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=8.22D-06 MaxDP=8.87D-05 DE=-2.11D-07 OVMax= 1.24D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -363.789870033761 Delta-E= -0.000000031044 Rises=F Damp=F + DIIS: error= 2.41D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -363.789870033761 IErMin= 8 ErrMin= 2.41D-06 + ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-04 0.317D-04 0.112D-02-0.341D-02 0.787D-02 0.990D-01 + Coeff-Com: -0.398D+00 0.129D+01 + Coeff: -0.378D-04 0.317D-04 0.112D-02-0.341D-02 0.787D-02 0.990D-01 + Coeff: -0.398D+00 0.129D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=9.55D-07 MaxDP=1.01D-05 DE=-3.10D-08 OVMax= 1.13D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -363.789870034250 Delta-E= -0.000000000489 Rises=F Damp=F + DIIS: error= 4.48D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -363.789870034250 IErMin= 9 ErrMin= 4.48D-07 + ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 2.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.583D-05 0.992D-05-0.489D-04 0.159D-03-0.145D-02-0.263D-02 + Coeff-Com: 0.211D-01-0.135D+00 0.112D+01 + Coeff: -0.583D-05 0.992D-05-0.489D-04 0.159D-03-0.145D-02-0.263D-02 + Coeff: 0.211D-01-0.135D+00 0.112D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=9.17D-08 MaxDP=8.60D-07 DE=-4.89D-10 OVMax= 7.16D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -363.789870034255 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.80D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -363.789870034255 IErMin=10 ErrMin= 6.80D-08 + ErrMax= 6.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 5.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-06-0.301D-06 0.167D-04-0.770D-04 0.446D-03 0.341D-03 + Coeff-Com: -0.452D-02 0.301D-01-0.336D+00 0.131D+01 + Coeff: 0.282D-06-0.301D-06 0.167D-04-0.770D-04 0.446D-03 0.341D-03 + Coeff: -0.452D-02 0.301D-01-0.336D+00 0.131D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.96D-08 MaxDP=1.68D-07 DE=-4.83D-12 OVMax= 1.75D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -363.789870034255 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.43D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -363.789870034255 IErMin=11 ErrMin= 4.43D-09 + ErrMax= 4.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-16 BMatP= 1.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.861D-07 0.754D-07-0.152D-05 0.118D-04-0.911D-04 0.637D-04 + Coeff-Com: 0.515D-03-0.421D-02 0.536D-01-0.282D+00 0.123D+01 + Coeff: -0.861D-07 0.754D-07-0.152D-05 0.118D-04-0.911D-04 0.637D-04 + Coeff: 0.515D-03-0.421D-02 0.536D-01-0.282D+00 0.123D+01 + Gap= 0.487 Goal= None Shift= 0.000 + RMSDP=1.96D-09 MaxDP=1.69D-08 DE=-1.71D-13 OVMax= 2.46D-08 + + SCF Done: E(ROHF) = -363.789870034 A.U. after 11 cycles + NFock= 11 Conv=0.20D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.637574677153D+02 PE=-9.464685404152D+02 EE= 1.797442876806D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 00:12:33 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 8.92D-05 + Largest valence mixing into a core orbital is 2.19D-04 + Largest core mixing into a valence orbital is 8.92D-05 + Range of M.O.s used for correlation: 7 32 + NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 + Singles contribution to E2= -0.3597291260D-16 + Leave Link 801 at Tue Mar 26 00:12:34 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33357229 + LASXX= 9480 LTotXX= 9480 LenRXX= 9480 + LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 807726 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33357229 + LASXX= 9480 LTotXX= 9480 LenRXX= 77350 + LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431 + NonZer= 83200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 805677 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1380989259D-01 E2= -0.3596272268D-01 + alpha-beta T2 = 0.8128223014D-01 E2= -0.2013820820D+00 + beta-beta T2 = 0.1380989259D-01 E2= -0.3596272268D-01 + ANorm= 0.1053044166D+01 + E2 = -0.2733075273D+00 EUMP2 = -0.36406317756158D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.36378987003D+03 E(PMP2)= -0.36406317756D+03 + Leave Link 804 at Tue Mar 26 00:12:34 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= -0.32112677D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2216757D-02 conv= 1.00D-05. + RLE energy= -0.2694770272 + E3= 0.70962168D-02 EROMP3= -0.36405608134D+03 + E4(SDQ)= -0.17041047D-01 ROMP4(SDQ)= -0.36407312239D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26942258 E(Corr)= -364.05929261 + NORM(A)= 0.10507054D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.7101080D-01 conv= 1.00D-05. + RLE energy= -0.2680278432 + DE(Corr)= -0.26112455 E(CORR)= -364.05099458 Delta= 8.30D-03 + NORM(A)= 0.10503195D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7175151D-01 conv= 1.00D-05. + RLE energy= -0.2718559904 + DE(Corr)= -0.26431205 E(CORR)= -364.05418208 Delta=-3.19D-03 + NORM(A)= 0.10535644D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.1751077D-01 conv= 1.00D-05. + RLE energy= -0.2876017134 + DE(Corr)= -0.26654732 E(CORR)= -364.05641736 Delta=-2.24D-03 + NORM(A)= 0.11247392D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.2075011D-01 conv= 1.00D-05. + RLE energy= -0.2783372769 + DE(Corr)= -0.30202046 E(CORR)= -364.09189049 Delta=-3.55D-02 + NORM(A)= 0.10673922D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.5503815D-02 conv= 1.00D-05. + RLE energy= -0.2790417176 + DE(Corr)= -0.27654752 E(CORR)= -364.06641755 Delta= 2.55D-02 + NORM(A)= 0.10712625D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2224342D-03 conv= 1.00D-05. + RLE energy= -0.2789681861 + DE(Corr)= -0.27886495 E(CORR)= -364.06873498 Delta=-2.32D-03 + NORM(A)= 0.10715534D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4785893D-03 conv= 1.00D-05. + RLE energy= -0.2789672276 + DE(Corr)= -0.27898217 E(CORR)= -364.06885221 Delta=-1.17D-04 + NORM(A)= 0.10715707D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.9138115D-04 conv= 1.00D-05. + RLE energy= -0.2789679310 + DE(Corr)= -0.27896586 E(CORR)= -364.06883589 Delta= 1.63D-05 + NORM(A)= 0.10715779D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5048016D-04 conv= 1.00D-05. + RLE energy= -0.2789656247 + DE(Corr)= -0.27896310 E(CORR)= -364.06883314 Delta= 2.76D-06 + NORM(A)= 0.10715844D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.0934833D-05 conv= 1.00D-05. + RLE energy= -0.2789657367 + DE(Corr)= -0.27896631 E(CORR)= -364.06883634 Delta=-3.20D-06 + NORM(A)= 0.10715827D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8106055D-05 conv= 1.00D-05. + RLE energy= -0.2789658492 + DE(Corr)= -0.27896553 E(CORR)= -364.06883557 Delta= 7.72D-07 + NORM(A)= 0.10715832D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.3519159D-06 conv= 1.00D-05. + RLE energy= -0.2789657706 + DE(Corr)= -0.27896575 E(CORR)= -364.06883578 Delta=-2.17D-07 + NORM(A)= 0.10715832D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.5930714D-06 conv= 1.00D-05. + RLE energy= -0.2789658168 + DE(Corr)= -0.27896578 E(CORR)= -364.06883582 Delta=-3.42D-08 + NORM(A)= 0.10715832D+01 + CI/CC converged in 14 iterations to DelEn=-3.42D-08 Conv= 1.00D-07 ErrA1= 2.59D-06 Conv= 1.00D-05 + Largest amplitude= 7.14D-02 + Time for triples= 4.43 seconds. + T4(CCSD)= -0.14443953D-01 + T5(CCSD)= 0.27972342D-02 + CCSD(T)= -0.36408048254D+03 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 00:12:55 2019, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -68.82698 -20.53436 -6.17606 -4.27770 -4.27690 + Alpha occ. eigenvalues -- -4.27690 -1.26483 -0.60839 -0.46867 -0.46867 + Alpha occ. eigenvalues -- -0.43179 + Alpha virt. eigenvalues -- 0.05521 0.05521 0.18124 0.38342 0.46532 + Alpha virt. eigenvalues -- 0.46532 0.52828 0.52828 0.55364 0.65658 + Alpha virt. eigenvalues -- 0.65658 0.96194 1.34903 1.34903 1.38456 + Alpha virt. eigenvalues -- 2.03586 3.00059 3.00059 3.12766 3.12766 + Alpha virt. eigenvalues -- 3.50974 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -68.82698 -20.53436 -6.17606 -4.27770 -4.27690 + 1 1 Si 1S 1.00085 0.00002 -0.26481 -0.00042 0.00000 + 2 2S -0.00314 0.00013 1.03244 0.00162 0.00000 + 3 3S 0.00064 0.00067 0.03088 -0.00130 0.00000 + 4 4S -0.00022 0.00120 -0.00898 -0.00025 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99417 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00002 0.00004 -0.00055 0.99425 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02023 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00015 -0.00104 -0.00306 0.01872 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00321 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00003 -0.00089 -0.00041 -0.00206 0.00000 + 14 8D 0 0.00009 0.00053 0.00185 -0.00063 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00025 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00001 0.99720 -0.00058 0.00210 0.00000 + 20 2S 0.00004 0.01529 0.00132 -0.00359 0.00000 + 21 3S -0.00024 -0.00510 -0.00342 -0.00031 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00061 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ -0.00002 0.00110 0.00133 -0.00496 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ -0.00017 -0.00152 -0.00300 0.00017 0.00000 + 28 6D 0 -0.00004 0.00000 0.00066 -0.00194 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00037 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -4.27690 -1.26483 -0.60839 -0.46867 -0.46867 + 1 1 Si 1S 0.00000 0.02181 0.05060 0.00000 0.00000 + 2 2S 0.00000 -0.09174 -0.19621 0.00000 0.00000 + 3 3S 0.00000 0.13606 0.41409 0.00000 0.00000 + 4 4S 0.00000 0.04155 0.19612 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.09975 0.00000 + 6 5PY 0.99417 0.00000 0.00000 0.00000 -0.09975 + 7 5PZ 0.00000 0.08563 0.04131 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.21214 0.00000 + 9 6PY 0.02023 0.00000 0.00000 0.00000 0.21214 + 10 6PZ 0.00000 -0.11833 -0.06320 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.15574 0.00000 + 12 7PY -0.00321 0.00000 0.00000 0.00000 0.15574 + 13 7PZ 0.00000 -0.01316 0.07712 0.00000 0.00000 + 14 8D 0 0.00000 0.05333 0.03016 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.10087 0.00000 + 16 8D-1 0.00025 0.00000 0.00000 0.00000 -0.10087 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.21348 0.07163 0.00000 0.00000 + 20 2S 0.00000 0.44739 -0.16052 0.00000 0.00000 + 21 3S 0.00000 0.46489 -0.28382 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.54187 0.00000 + 23 4PY 0.00061 0.00000 0.00000 0.00000 0.54187 + 24 4PZ 0.00000 0.09819 0.45724 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.41114 0.00000 + 26 5PY -0.00007 0.00000 0.00000 0.00000 0.41114 + 27 5PZ 0.00000 0.03401 0.28396 0.00000 0.00000 + 28 6D 0 0.00000 0.01692 0.02078 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.02620 0.00000 + 30 6D-1 0.00037 0.00000 0.00000 0.00000 0.02620 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O V V V V + Eigenvalues -- -0.43179 0.05521 0.05521 0.18124 0.38342 + 1 1 Si 1S 0.03588 0.00000 0.00000 -0.01061 -0.07953 + 2 2S -0.15659 0.00000 0.00000 0.09373 -0.12211 + 3 3S 0.26796 0.00000 0.00000 0.01051 -1.68377 + 4 4S 0.52104 0.00000 0.00000 -0.62340 1.86339 + 5 5PX 0.00000 0.00000 -0.15194 0.00000 0.00000 + 6 5PY 0.00000 -0.15194 0.00000 0.00000 0.00000 + 7 5PZ -0.16690 0.00000 0.00000 -0.04964 0.12094 + 8 6PX 0.00000 0.00000 0.31183 0.00000 0.00000 + 9 6PY 0.00000 0.31183 0.00000 0.00000 0.00000 + 10 6PZ 0.37207 0.00000 0.00000 0.04937 -0.56084 + 11 7PX 0.00000 0.00000 0.77985 0.00000 0.00000 + 12 7PY 0.00000 0.77985 0.00000 0.00000 0.00000 + 13 7PZ 0.16525 0.00000 0.00000 1.11037 0.31910 + 14 8D 0 -0.05543 0.00000 0.00000 0.18885 0.05296 + 15 8D+1 0.00000 0.00000 0.11596 0.00000 0.00000 + 16 8D-1 0.00000 0.11596 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00062 0.00000 0.00000 -0.07044 0.01293 + 20 2S 0.00468 0.00000 0.00000 0.06963 0.00784 + 21 3S 0.04360 0.00000 0.00000 0.70252 -0.29467 + 22 4PX 0.00000 0.00000 -0.25371 0.00000 0.00000 + 23 4PY 0.00000 -0.25371 0.00000 0.00000 0.00000 + 24 4PZ -0.35012 0.00000 0.00000 0.13526 0.07698 + 25 5PX 0.00000 0.00000 -0.32307 0.00000 0.00000 + 26 5PY 0.00000 -0.32307 0.00000 0.00000 0.00000 + 27 5PZ -0.24669 0.00000 0.00000 0.13622 -0.06231 + 28 6D 0 -0.01644 0.00000 0.00000 0.01125 -0.00941 + 29 6D+1 0.00000 0.00000 -0.00151 0.00000 0.00000 + 30 6D-1 0.00000 -0.00151 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.46532 0.46532 0.52828 0.52828 0.55364 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.02189 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.03903 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.45503 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.87134 + 5 5PX 0.00000 -0.30709 0.00000 0.00000 0.00000 + 6 5PY -0.30709 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.16859 + 8 6PX 0.00000 1.30161 0.00000 0.00000 0.00000 + 9 6PY 1.30161 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.61052 + 11 7PX 0.00000 -1.08359 0.00000 0.00000 0.00000 + 12 7PY -1.08359 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 1.06598 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.94781 + 15 8D+1 0.00000 0.08249 0.00000 0.00000 0.00000 + 16 8D-1 0.08249 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.99867 0.00000 + 18 8D-2 0.00000 0.00000 0.99867 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02209 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.06542 + 21 3S 0.00000 0.00000 0.00000 0.00000 0.99411 + 22 4PX 0.00000 -0.04901 0.00000 0.00000 0.00000 + 23 4PY -0.04901 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23979 + 25 5PX 0.00000 0.01952 0.00000 0.00000 0.00000 + 26 5PY 0.01952 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.18605 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.02181 + 29 6D+1 0.00000 0.01813 0.00000 0.00000 0.00000 + 30 6D-1 0.01813 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.01730 0.00000 + 32 6D-2 0.00000 0.00000 0.01730 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 0.65658 0.65658 0.96194 1.34903 1.34903 + 1 1 Si 1S 0.00000 0.00000 -0.05287 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.11913 0.00000 0.00000 + 3 3S 0.00000 0.00000 -1.26823 0.00000 0.00000 + 4 4S 0.00000 0.00000 -0.18842 0.00000 0.00000 + 5 5PX 0.00000 0.03796 0.00000 0.00000 0.00379 + 6 5PY 0.03796 0.00000 0.00000 0.00379 0.00000 + 7 5PZ 0.00000 0.00000 -0.25944 0.00000 0.00000 + 8 6PX 0.00000 -0.14478 0.00000 0.00000 -0.08824 + 9 6PY -0.14478 0.00000 0.00000 -0.08824 0.00000 + 10 6PZ 0.00000 0.00000 1.79950 0.00000 0.00000 + 11 7PX 0.00000 -0.15482 0.00000 0.00000 -0.29800 + 12 7PY -0.15482 0.00000 0.00000 -0.29800 0.00000 + 13 7PZ 0.00000 0.00000 -0.10243 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -1.09044 0.00000 0.00000 + 15 8D+1 0.00000 1.11739 0.00000 0.00000 0.33160 + 16 8D-1 1.11739 0.00000 0.00000 0.33160 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.10167 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.23978 0.00000 0.00000 + 21 3S 0.00000 0.00000 1.48648 0.00000 0.00000 + 22 4PX 0.00000 0.25905 0.00000 0.00000 -0.96994 + 23 4PY 0.25905 0.00000 0.00000 -0.96994 0.00000 + 24 4PZ 0.00000 0.00000 0.00312 0.00000 0.00000 + 25 5PX 0.00000 0.46536 0.00000 0.00000 1.28798 + 26 5PY 0.46536 0.00000 0.00000 1.28798 0.00000 + 27 5PZ 0.00000 0.00000 1.66604 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 -0.01624 0.00000 0.00000 + 29 6D+1 0.00000 -0.01390 0.00000 0.00000 -0.04915 + 30 6D-1 -0.01390 0.00000 0.00000 -0.04915 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.38456 2.03586 3.00059 3.00059 3.12766 + 1 1 Si 1S -0.00338 -0.01693 0.00000 0.00000 0.00000 + 2 2S 0.16276 -0.06355 0.00000 0.00000 0.00000 + 3 3S 0.29312 -0.51379 0.00000 0.00000 0.00000 + 4 4S -0.24435 -0.86793 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.04192 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.10108 -0.06044 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.19750 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.08081 0.91263 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02181 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.17800 0.63413 0.00000 0.00000 0.00000 + 14 8D 0 -0.56806 -0.62691 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.31664 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.08564 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.08564 0.00000 + 19 2 O 1S -0.00951 0.00821 0.00000 0.00000 0.00000 + 20 2S 0.07155 -1.85910 0.00000 0.00000 0.00000 + 21 3S 0.34389 3.29754 0.00000 0.00000 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.09332 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.99814 0.01000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.27102 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ -0.95815 0.97702 0.00000 0.00000 0.00000 + 28 6D 0 0.03321 -0.20282 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 1.03304 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 1.00219 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 1.00219 0.00000 + 31 32 + V V + Eigenvalues -- 3.12766 3.50974 + 1 1 Si 1S 0.00000 -0.03468 + 2 2S 0.00000 -0.11831 + 3 3S 0.00000 -0.99659 + 4 4S 0.00000 -0.26044 + 5 5PX 0.00000 0.00000 + 6 5PY 0.04192 0.00000 + 7 5PZ 0.00000 -0.10988 + 8 6PX 0.00000 0.00000 + 9 6PY -0.19750 0.00000 + 10 6PZ 0.00000 1.27082 + 11 7PX 0.00000 0.00000 + 12 7PY -0.02181 0.00000 + 13 7PZ 0.00000 0.11944 + 14 8D 0 0.00000 -0.66510 + 15 8D+1 0.00000 0.00000 + 16 8D-1 0.31664 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.03193 + 20 2S 0.00000 -0.75630 + 21 3S 0.00000 2.03437 + 22 4PX 0.00000 0.00000 + 23 4PY -0.09332 0.00000 + 24 4PZ 0.00000 -0.05558 + 25 5PX 0.00000 0.00000 + 26 5PY 0.27102 0.00000 + 27 5PZ 0.00000 1.17549 + 28 6D 0 0.00000 1.09239 + 29 6D+1 0.00000 0.00000 + 30 6D-1 1.03304 0.00000 + 31 6D+2 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07614 + 2 2S -0.29409 1.13739 + 3 3S 0.02600 -0.10381 0.26274 + 4 4S 0.03168 -0.13315 0.22621 0.31175 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99832 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00232 0.01121 -0.01728 -0.07555 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00105 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00823 -0.03813 0.05731 0.17658 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01873 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00962 -0.04023 0.07441 0.10068 0.00000 + 14 8D 0 0.00031 -0.00022 0.00495 -0.02076 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01031 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00088 0.00516 0.00110 0.00605 0.00000 + 20 2S 0.00150 -0.00893 -0.00429 -0.01045 0.00000 + 21 3S -0.00199 0.00268 -0.04270 -0.01361 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05345 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.01234 -0.04253 0.10892 -0.08869 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.04108 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00688 -0.02330 0.05601 -0.07141 0.00000 + 28 6D 0 0.00062 -0.00238 0.00653 -0.00379 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00224 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99832 + 7 5PZ 0.00000 1.02542 + 8 6PX 0.00000 0.00000 0.04541 + 9 6PY -0.00105 0.00000 0.00000 0.04541 + 10 6PZ 0.00000 -0.05622 0.00000 0.00000 0.15680 + 11 7PX 0.00000 0.00000 0.03297 0.00000 0.00000 + 12 7PY -0.01873 0.00000 0.00000 0.03297 0.00000 + 13 7PZ 0.00000 -0.02756 0.00000 0.00000 0.05813 + 14 8D 0 0.00000 0.01444 0.00000 0.00000 -0.02886 + 15 8D+1 0.00000 0.00000 -0.02139 0.00000 0.00000 + 16 8D-1 0.01031 0.00000 0.00000 -0.02139 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.01309 0.00000 0.00000 0.01951 + 20 2S 0.00000 0.02732 0.00000 0.00000 -0.04114 + 21 3S 0.00000 0.02050 0.00000 0.00000 -0.02084 + 22 4PX 0.00000 0.00000 0.11497 0.00000 0.00000 + 23 4PY -0.05345 0.00000 0.00000 0.11497 0.00000 + 24 4PZ 0.00000 0.08079 0.00000 0.00000 -0.17089 + 25 5PX 0.00000 0.00000 0.08722 0.00000 0.00000 + 26 5PY -0.04108 0.00000 0.00000 0.08722 0.00000 + 27 5PZ 0.00000 0.05598 0.00000 0.00000 -0.11374 + 28 6D 0 0.00000 0.00312 0.00000 0.00000 -0.00947 + 29 6D+1 0.00000 0.00000 0.00556 0.00000 0.00000 + 30 6D-1 -0.00224 0.00000 0.00000 0.00556 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.02426 + 12 7PY 0.00000 0.02426 + 13 7PZ 0.00000 0.00000 0.03343 + 14 8D 0 0.00000 0.00000 -0.00754 0.00683 + 15 8D+1 -0.01571 0.00000 0.00000 0.00000 0.01018 + 16 8D-1 0.00000 -0.01571 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00734 -0.00866 0.00000 + 20 2S 0.00000 0.00000 -0.01750 0.01877 0.00000 + 21 3S 0.00000 0.00000 -0.02079 0.01381 0.00000 + 22 4PX 0.08439 0.00000 0.00000 0.00000 -0.05466 + 23 4PY 0.00000 0.08439 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 -0.02388 0.03844 0.00000 + 25 5PX 0.06403 0.00000 0.00000 0.00000 -0.04147 + 26 5PY 0.00000 0.06403 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 -0.01931 0.02405 0.00000 + 28 6D 0 0.00000 0.00000 -0.00133 0.00244 0.00000 + 29 6D+1 0.00408 0.00000 0.00000 0.00000 -0.00264 + 30 6D-1 0.00000 0.00408 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01018 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 1.04512 + 20 2S 0.00000 0.00000 0.00000 -0.09177 0.22619 + 21 3S 0.00000 0.00000 0.00000 -0.12469 0.25367 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY -0.05466 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.01309 -0.03107 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY -0.04147 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.01172 -0.03155 + 28 6D 0 0.00000 0.00000 0.00000 -0.00212 0.00417 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 -0.00264 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.29861 + 22 4PX 0.00000 0.29362 + 23 4PY 0.00000 0.00000 0.29362 + 24 4PZ -0.09940 0.00000 0.00000 0.34132 + 25 5PX 0.00000 0.22279 0.00000 0.00000 0.16904 + 26 5PY 0.00000 0.00000 0.22279 0.00000 0.00000 + 27 5PZ -0.07552 0.00000 0.00000 0.21954 0.00000 + 28 6D 0 0.00125 0.00000 0.00000 0.01693 0.00000 + 29 6D+1 0.00000 0.01419 0.00000 0.00000 0.01077 + 30 6D-1 0.00000 0.00000 0.01419 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.16904 + 27 5PZ 0.00000 0.14266 + 28 6D 0 0.00000 0.01053 0.00099 + 29 6D+1 0.00000 0.00000 0.00000 0.00069 + 30 6D-1 0.01077 0.00000 0.00000 0.00000 0.00069 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07614 + 2 2S -0.29409 1.13739 + 3 3S 0.02600 -0.10381 0.26274 + 4 4S 0.03168 -0.13315 0.22621 0.31175 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99832 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00232 0.01121 -0.01728 -0.07555 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00105 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00823 -0.03813 0.05731 0.17658 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01873 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00962 -0.04023 0.07441 0.10068 0.00000 + 14 8D 0 0.00031 -0.00022 0.00495 -0.02076 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01031 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S -0.00088 0.00516 0.00110 0.00605 0.00000 + 20 2S 0.00150 -0.00893 -0.00429 -0.01045 0.00000 + 21 3S -0.00199 0.00268 -0.04270 -0.01361 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.05345 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.01234 -0.04253 0.10892 -0.08869 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.04108 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00688 -0.02330 0.05601 -0.07141 0.00000 + 28 6D 0 0.00062 -0.00238 0.00653 -0.00379 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00224 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99832 + 7 5PZ 0.00000 1.02542 + 8 6PX 0.00000 0.00000 0.04541 + 9 6PY -0.00105 0.00000 0.00000 0.04541 + 10 6PZ 0.00000 -0.05622 0.00000 0.00000 0.15680 + 11 7PX 0.00000 0.00000 0.03297 0.00000 0.00000 + 12 7PY -0.01873 0.00000 0.00000 0.03297 0.00000 + 13 7PZ 0.00000 -0.02756 0.00000 0.00000 0.05813 + 14 8D 0 0.00000 0.01444 0.00000 0.00000 -0.02886 + 15 8D+1 0.00000 0.00000 -0.02139 0.00000 0.00000 + 16 8D-1 0.01031 0.00000 0.00000 -0.02139 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 -0.01309 0.00000 0.00000 0.01951 + 20 2S 0.00000 0.02732 0.00000 0.00000 -0.04114 + 21 3S 0.00000 0.02050 0.00000 0.00000 -0.02084 + 22 4PX 0.00000 0.00000 0.11497 0.00000 0.00000 + 23 4PY -0.05345 0.00000 0.00000 0.11497 0.00000 + 24 4PZ 0.00000 0.08079 0.00000 0.00000 -0.17089 + 25 5PX 0.00000 0.00000 0.08722 0.00000 0.00000 + 26 5PY -0.04108 0.00000 0.00000 0.08722 0.00000 + 27 5PZ 0.00000 0.05598 0.00000 0.00000 -0.11374 + 28 6D 0 0.00000 0.00312 0.00000 0.00000 -0.00947 + 29 6D+1 0.00000 0.00000 0.00556 0.00000 0.00000 + 30 6D-1 -0.00224 0.00000 0.00000 0.00556 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.02426 + 12 7PY 0.00000 0.02426 + 13 7PZ 0.00000 0.00000 0.03343 + 14 8D 0 0.00000 0.00000 -0.00754 0.00683 + 15 8D+1 -0.01571 0.00000 0.00000 0.00000 0.01018 + 16 8D-1 0.00000 -0.01571 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00734 -0.00866 0.00000 + 20 2S 0.00000 0.00000 -0.01750 0.01877 0.00000 + 21 3S 0.00000 0.00000 -0.02079 0.01381 0.00000 + 22 4PX 0.08439 0.00000 0.00000 0.00000 -0.05466 + 23 4PY 0.00000 0.08439 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 -0.02388 0.03844 0.00000 + 25 5PX 0.06403 0.00000 0.00000 0.00000 -0.04147 + 26 5PY 0.00000 0.06403 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 -0.01931 0.02405 0.00000 + 28 6D 0 0.00000 0.00000 -0.00133 0.00244 0.00000 + 29 6D+1 0.00408 0.00000 0.00000 0.00000 -0.00264 + 30 6D-1 0.00000 0.00408 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01018 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 1.04512 + 20 2S 0.00000 0.00000 0.00000 -0.09177 0.22619 + 21 3S 0.00000 0.00000 0.00000 -0.12469 0.25367 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY -0.05466 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.01309 -0.03107 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY -0.04147 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.01172 -0.03155 + 28 6D 0 0.00000 0.00000 0.00000 -0.00212 0.00417 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 -0.00264 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.29861 + 22 4PX 0.00000 0.29362 + 23 4PY 0.00000 0.00000 0.29362 + 24 4PZ -0.09940 0.00000 0.00000 0.34132 + 25 5PX 0.00000 0.22279 0.00000 0.00000 0.16904 + 26 5PY 0.00000 0.00000 0.22279 0.00000 0.00000 + 27 5PZ -0.07552 0.00000 0.00000 0.21954 0.00000 + 28 6D 0 0.00125 0.00000 0.00000 0.01693 0.00000 + 29 6D+1 0.00000 0.01419 0.00000 0.00000 0.01077 + 30 6D-1 0.00000 0.00000 0.01419 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.16904 + 27 5PZ 0.00000 0.14266 + 28 6D 0 0.00000 0.01053 0.00099 + 29 6D+1 0.00000 0.00000 0.00000 0.00069 + 30 6D-1 0.01077 0.00000 0.00000 0.00000 0.00069 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15228 + 2 2S -0.15332 2.27478 + 3 3S -0.00150 -0.03845 0.52548 + 4 4S 0.00227 -0.07067 0.38607 0.62351 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99663 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00062 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00302 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00006 0.00045 0.00000 + 20 2S 0.00000 -0.00009 -0.00142 -0.00449 0.00000 + 21 3S -0.00003 0.00036 -0.02962 -0.01189 0.00000 + 22 4PX 0.00000 0.00000 0.00000 0.00000 -0.00026 + 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00001 -0.00095 0.03029 -0.01386 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 -0.00310 + 26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00035 -0.00901 0.05397 -0.04943 0.00000 + 28 6D 0 0.00000 -0.00010 0.00113 -0.00016 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99663 + 7 5PZ 0.00000 2.05084 + 8 6PX 0.00000 0.00000 0.09083 + 9 6PY -0.00062 0.00000 0.00000 0.09083 + 10 6PZ 0.00000 -0.03300 0.00000 0.00000 0.31359 + 11 7PX 0.00000 0.00000 0.04188 0.00000 0.00000 + 12 7PY -0.00302 0.00000 0.00000 0.04188 0.00000 + 13 7PZ 0.00000 -0.00444 0.00000 0.00000 0.07384 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00199 + 20 2S 0.00000 -0.00060 0.00000 0.00000 0.02364 + 21 3S 0.00000 -0.00225 0.00000 0.00000 0.01896 + 22 4PX 0.00000 0.00000 0.01730 0.00000 0.00000 + 23 4PY -0.00026 0.00000 0.00000 0.01730 0.00000 + 24 4PZ 0.00000 -0.00347 0.00000 0.00000 0.07393 + 25 5PX 0.00000 0.00000 0.05335 0.00000 0.00000 + 26 5PY -0.00310 0.00000 0.00000 0.05335 0.00000 + 27 5PZ 0.00000 -0.01218 0.00000 0.00000 0.09419 + 28 6D 0 0.00000 -0.00024 0.00000 0.00000 0.00217 + 29 6D+1 0.00000 0.00000 0.00112 0.00000 0.00000 + 30 6D-1 -0.00003 0.00000 0.00000 0.00112 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.04853 + 12 7PY 0.00000 0.04853 + 13 7PZ 0.00000 0.00000 0.06686 + 14 8D 0 0.00000 0.00000 0.00000 0.01366 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02035 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 -0.00091 -0.00165 0.00000 + 20 2S 0.00000 0.00000 0.01168 0.01569 0.00000 + 21 3S 0.00000 0.00000 0.02389 0.01209 0.00000 + 22 4PX 0.01483 0.00000 0.00000 0.00000 0.02155 + 23 4PY 0.00000 0.01483 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00138 0.01423 0.00000 + 25 5PX 0.05042 0.00000 0.00000 0.00000 0.04042 + 26 5PY 0.00000 0.05042 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00132 0.00337 0.00000 + 28 6D 0 0.00000 0.00000 -0.00004 0.00019 0.00000 + 29 6D+1 0.00033 0.00000 0.00000 0.00000 0.00095 + 30 6D-1 0.00000 0.00033 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.02035 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 O 1S 0.00000 0.00000 0.00000 2.09023 + 20 2S 0.00000 0.00000 0.00000 -0.04133 0.45239 + 21 3S 0.00000 0.00000 0.00000 -0.04584 0.40192 + 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 4PY 0.02155 0.00000 0.00000 0.00000 0.00000 + 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 5PY 0.04042 0.00000 0.00000 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00095 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 3S 0.59722 + 22 4PX 0.00000 0.58725 + 23 4PY 0.00000 0.00000 0.58725 + 24 4PZ 0.00000 0.00000 0.00000 0.68264 + 25 5PX 0.00000 0.22335 0.00000 0.00000 0.33808 + 26 5PY 0.00000 0.00000 0.22335 0.00000 0.00000 + 27 5PZ 0.00000 0.00000 0.00000 0.22010 0.00000 + 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 5PY 0.33808 + 27 5PZ 0.00000 0.28532 + 28 6D 0 0.00000 0.00000 0.00199 + 29 6D+1 0.00000 0.00000 0.00000 0.00137 + 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00137 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 + 31 6D+2 0.00000 + 32 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 + 2 2S 2.00253 1.00127 1.00127 0.00000 + 3 3S 0.92600 0.46300 0.46300 0.00000 + 4 4S 0.86178 0.43089 0.43089 0.00000 + 5 5PX 1.98961 0.99480 0.99480 0.00000 + 6 5PY 1.98961 0.99480 0.99480 0.00000 + 7 5PZ 1.99467 0.99734 0.99734 0.00000 + 8 6PX 0.20386 0.10193 0.10193 0.00000 + 9 6PY 0.20386 0.10193 0.10193 0.00000 + 10 6PZ 0.56533 0.28266 0.28266 0.00000 + 11 7PX 0.15297 0.07649 0.07649 0.00000 + 12 7PY 0.15297 0.07649 0.07649 0.00000 + 13 7PZ 0.17358 0.08679 0.08679 0.00000 + 14 8D 0 0.05759 0.02879 0.02879 0.00000 + 15 8D+1 0.08327 0.04164 0.04164 0.00000 + 16 8D-1 0.08327 0.04164 0.04164 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 2 O 1S 1.99902 0.99951 0.99951 0.00000 + 20 2S 0.85738 0.42869 0.42869 0.00000 + 21 3S 0.96482 0.48241 0.48241 0.00000 + 22 4PX 0.86402 0.43201 0.43201 0.00000 + 23 4PY 0.86402 0.43201 0.43201 0.00000 + 24 4PZ 1.00431 0.50216 0.50216 0.00000 + 25 5PX 0.70252 0.35126 0.35126 0.00000 + 26 5PY 0.70252 0.35126 0.35126 0.00000 + 27 5PZ 0.58800 0.29400 0.29400 0.00000 + 28 6D 0 0.00492 0.00246 0.00246 0.00000 + 29 6D+1 0.00374 0.00187 0.00187 0.00000 + 30 6D-1 0.00374 0.00187 0.00187 0.00000 + 31 6D+2 0.00000 0.00000 0.00000 0.00000 + 32 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 12.808228 0.632729 + 2 O 0.632729 7.926314 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.000000 0.000000 + 2 O 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.559043 0.000000 + 2 O -0.559043 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.559043 0.000000 + 2 O -0.559043 0.000000 + Electronic spatial extent (au): = 80.9473 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 3.4394 Tot= 3.4394 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.9985 YY= -15.9985 ZZ= -20.9164 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6393 YY= 1.6393 ZZ= -3.2786 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.6631 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.5951 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.5951 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.5916 YYYY= -19.5916 ZZZZ= -86.6522 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.5305 XXZZ= -16.8196 YYZZ= -16.8196 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.917691498509D+01 E-N=-9.464685404513D+02 KE= 3.637574677153D+02 + Symmetry A1 KE= 3.073913789797D+02 + Symmetry A2 KE=-3.875288598054D-51 + Symmetry B1 KE= 2.818304436778D+01 + Symmetry B2 KE= 2.818304436778D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -68.826976 92.241740 + 2 O -20.534364 29.206048 + 3 O -6.176059 13.253368 + 4 O -4.277700 12.192867 + 5 O -4.276899 12.192091 + 6 O -4.276899 12.192091 + 7 O -1.264826 2.892729 + 8 O -0.608391 2.280639 + 9 O -0.468670 1.899431 + 10 O -0.468670 1.899431 + 11 O -0.431795 1.628299 + 12 V 0.055213 0.964166 + 13 V 0.055213 0.964166 + 14 V 0.181240 0.751058 + 15 V 0.383420 1.552749 + 16 V 0.465316 1.955827 + 17 V 0.465316 1.955827 + 18 V 0.528279 0.962948 + 19 V 0.528279 0.962948 + 20 V 0.553636 1.538931 + 21 V 0.656582 1.379908 + 22 V 0.656582 1.379908 + 23 V 0.961941 2.968489 + 24 V 1.349027 3.713697 + 25 V 1.349027 3.713697 + 26 V 1.384560 4.130403 + 27 V 2.035858 4.179317 + 28 V 3.000591 4.163954 + 29 V 3.000591 4.163954 + 30 V 3.127662 4.380639 + 31 V 3.127662 4.380639 + 32 V 3.509737 5.069818 + Total kinetic energy from orbitals= 3.637574677153D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 00:12:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1Si1\LOOS\26-Mar-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282579\\Ve + rsion=ES64L-G09RevD.01\State=1-SG\HF=-363.78987\MP2=-364.0631776\MP3=- + 364.0560813\PUHF=-363.78987\PMP2-0=-364.0631776\MP4SDQ=-364.0731224\CC + SD=-364.0688358\CCSD(T)=-364.0804825\RMSD=1.961e-09\PG=C*V [C*(O1Si1)] + \\@ + + + EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. + Job cpu time: 0 days 0 hours 0 minutes 10.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 00:12:55 2019. diff --git a/Ref/Molecules/g09/VDZ/SiO.xyz b/Ref/Molecules/g09/VDZ/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/Ref/Molecules/g09/VDZ/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/Ref/Molecules/g09/VDZ/ccsdt_fc_vdz.template b/Ref/Molecules/g09/VDZ/ccsdt_fc_vdz.template new file mode 100644 index 0000000..2b9466c --- /dev/null +++ b/Ref/Molecules/g09/VDZ/ccsdt_fc_vdz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T) cc-pVDZ pop=full gfprint + +G2 + diff --git a/Ref/Molecules/g09/VDZ/create_ezfio.sh b/Ref/Molecules/g09/VDZ/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/Ref/Molecules/g09/VDZ/create_input.sh b/Ref/Molecules/g09/VDZ/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/Ref/Molecules/g09/VDZ/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/Ref/Molecules/g09/VDZ/run_g09.sh b/Ref/Molecules/g09/VDZ/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/Ref/Molecules/g09/VDZ/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/Ref/Molecules/g09/VTZ/BeH.inp b/Ref/Molecules/g09/VTZ/BeH.inp new file mode 100644 index 0000000..8717fbd --- /dev/null +++ b/Ref/Molecules/g09/VTZ/BeH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/Ref/Molecules/g09/VTZ/BeH.out b/Ref/Molecules/g09/VTZ/BeH.out new file mode 100644 index 0000000..24d4bae --- /dev/null +++ b/Ref/Molecules/g09/VTZ/BeH.out @@ -0,0 +1,1917 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187770.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187771. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 10:58:33 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 36 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.6863000000D+04 0.2378487177D-03 + 0.1030000000D+04 0.1840300287D-02 + 0.2347000000D+03 0.9525866910D-02 + 0.6656000000D+02 0.3825311494D-01 + 0.2169000000D+02 0.1208886148D+00 + 0.7734000000D+01 0.2842867166D+00 + 0.2916000000D+01 0.4302852592D+00 + 0.1130000000D+01 0.2672517088D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.2347000000D+03 -0.2265484465D-04 + 0.6656000000D+02 -0.1659512842D-03 + 0.2169000000D+02 -0.2303610689D-02 + 0.7734000000D+01 -0.1232783480D-01 + 0.2916000000D+01 -0.6755400228D-01 + 0.1130000000D+01 -0.1611681351D+00 + 0.1101000000D+00 0.1063004003D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.2577000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.4409000000D-01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813 + 0.7436000000D+01 0.3654877802D-01 + 0.1577000000D+01 0.2139751205D+00 + 0.4352000000D+00 0.8448841030D+00 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813 + 0.1438000000D+00 0.1000000000D+01 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 + 0.4994000000D-01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 + 0.3480000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813 + 0.1803000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.507885565813 + 0.3250000000D+00 0.1000000000D+01 + Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.031542263251 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.031542263251 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.031542263251 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.031542263251 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.031542263251 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.031542263251 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 44 basis functions, 71 primitive gaussians, 50 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10 + NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 + Leave Link 302 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1148525723822 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2478425. + IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 + LenX= 33266649 LenY= 33263708 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1336650621419 + DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1336650621419 IErMin= 1 ErrMin= 2.89D-02 + ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 + IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.158 Goal= None Shift= 0.000 + GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.89D-03 MaxDP=1.42D-01 OVMax= 1.43D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1414110925562 Delta-E= -0.007746030414 Rises=F Damp=T + DIIS: error= 1.34D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1414110925562 IErMin= 2 ErrMin= 1.34D-02 + ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-03 BMatP= 2.15D-02 + IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 + Coeff-Com: -0.861D+00 0.186D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.746D+00 0.175D+01 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=4.38D-03 MaxDP=9.99D-02 DE=-7.75D-03 OVMax= 1.10D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1487763134945 Delta-E= -0.007365220938 Rises=F Damp=F + DIIS: error= 9.78D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1487763134945 IErMin= 3 ErrMin= 9.78D-03 + ErrMax= 9.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-04 BMatP= 5.42D-03 + IDIUse=3 WtCom= 9.02D-01 WtEn= 9.78D-02 + Coeff-Com: -0.511D+00 0.945D+00 0.565D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.461D+00 0.853D+00 0.608D+00 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=4.13D-03 MaxDP=1.18D-01 DE=-7.37D-03 OVMax= 6.73D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1515346874113 Delta-E= -0.002758373917 Rises=F Damp=F + DIIS: error= 4.71D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1515346874113 IErMin= 4 ErrMin= 4.71D-03 + ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 9.69D-04 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 + Coeff-Com: -0.344D+00 0.637D+00 0.176D+00 0.530D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.327D+00 0.607D+00 0.168D+00 0.552D+00 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=4.34D-04 MaxDP=1.04D-02 DE=-2.76D-03 OVMax= 1.08D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1517720321340 Delta-E= -0.000237344723 Rises=F Damp=F + DIIS: error= 3.42D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1517720321340 IErMin= 5 ErrMin= 3.42D-03 + ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.65D-04 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 + Coeff-Com: 0.451D-01-0.767D-01-0.212D+00-0.201D+01 0.325D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.436D-01-0.741D-01-0.205D+00-0.194D+01 0.318D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.66D-03 MaxDP=3.70D-02 DE=-2.37D-04 OVMax= 3.68D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1520554505638 Delta-E= -0.000283418430 Rises=F Damp=F + DIIS: error= 4.46D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1520554505638 IErMin= 6 ErrMin= 4.46D-04 + ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 8.92D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 + Coeff-Com: 0.469D-03-0.274D-02 0.492D-01-0.222D-01 0.212D-01 0.954D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.467D-03-0.272D-02 0.489D-01-0.221D-01 0.211D-01 0.954D+00 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=2.82D-04 MaxDP=5.68D-03 DE=-2.83D-04 OVMax= 5.59D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1520634094993 Delta-E= -0.000007958936 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1520634094993 IErMin= 7 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 2.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01 + Coeff-Com: 0.964D+00 + Coeff: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01 + Coeff: 0.964D+00 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=3.94D-04 DE=-7.96D-06 OVMax= 3.49D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1520634313371 Delta-E= -0.000000021838 Rises=F Damp=F + DIIS: error= 9.31D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1520634313371 IErMin= 8 ErrMin= 9.31D-06 + ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 6.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02 + Coeff-Com: -0.217D+00 0.122D+01 + Coeff: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02 + Coeff: -0.217D+00 0.122D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=4.86D-06 MaxDP=9.32D-05 DE=-2.18D-08 OVMax= 1.03D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1520634333353 Delta-E= -0.000000001998 Rises=F Damp=F + DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1520634333353 IErMin= 9 ErrMin= 2.40D-06 + ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 6.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02 + Coeff-Com: -0.317D-01-0.186D+00 0.122D+01 + Coeff: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02 + Coeff: -0.317D-01-0.186D+00 0.122D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=2.59D-05 DE=-2.00D-09 OVMax= 2.60D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1520634335716 Delta-E= -0.000000000236 Rises=F Damp=F + DIIS: error= 3.33D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1520634335716 IErMin=10 ErrMin= 3.33D-07 + ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 6.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03 + Coeff-Com: 0.923D-02 0.418D-01-0.245D+00 0.119D+01 + Coeff: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03 + Coeff: 0.923D-02 0.418D-01-0.245D+00 0.119D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=2.80D-06 DE=-2.36D-10 OVMax= 3.26D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1520634335741 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 5.79D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1520634335741 IErMin=11 ErrMin= 5.79D-08 + ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 8.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05 + Coeff-Com: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01 + Coeff: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05 + Coeff: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=1.96D-08 MaxDP=3.86D-07 DE=-2.51D-12 OVMax= 4.49D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1520634335742 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.51D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -15.1520634335742 IErMin=12 ErrMin= 4.51D-09 + ErrMax= 4.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-16 BMatP= 2.31D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05 + Coeff-Com: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01 + Coeff: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05 + Coeff: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=2.41D-09 MaxDP=4.72D-08 DE=-6.39D-14 OVMax= 4.81D-08 + + SCF Done: E(ROHF) = -15.1520634336 A.U. after 12 cycles + NFock= 12 Conv=0.24D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Tue Mar 26 10:58:37 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.74D-04 + Largest core mixing into a valence orbital is 7.25D-05 + Largest valence mixing into a core orbital is 4.99D-04 + Largest core mixing into a valence orbital is 6.28D-05 + Range of M.O.s used for correlation: 2 44 + NBasis= 44 NAE= 3 NBE= 2 NFC= 1 NFV= 0 + NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42 + Singles contribution to E2= -0.1435355602D-03 + Leave Link 801 at Tue Mar 26 10:58:38 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33296402 + LASXX= 19919 LTotXX= 19919 LenRXX= 19919 + LTotAB= 22078 MaxLAS= 109650 LenRXY= 109650 + NonZer= 118680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 850465 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33296402 + LASXX= 10110 LTotXX= 10110 LenRXX= 54825 + LTotAB= 10059 MaxLAS= 54825 LenRXY= 10059 + NonZer= 59340 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 785780 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8953146022D-03 E2= -0.1500133132D-02 + alpha-beta T2 = 0.1404460372D-01 E2= -0.3143371557D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007525942D+01 + E2 = -0.3307738426D-01 EUMP2 = -0.15185140817836D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15185140818D+02 + Leave Link 804 at Tue Mar 26 10:58:39 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.74252182D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.0431244D-03 conv= 1.00D-05. + RLE energy= -0.0325919194 + E3= -0.69297060D-02 EROMP3= -0.15192070524D+02 + E4(SDQ)= -0.19134566D-02 ROMP4(SDQ)= -0.15193983980D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32584518E-01 E(Corr)= -15.184647951 + NORM(A)= 0.10072494D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.9073212D-02 conv= 1.00D-05. + RLE energy= -0.0330347838 + DE(Corr)= -0.39404523E-01 E(CORR)= -15.191467956 Delta=-6.82D-03 + NORM(A)= 0.10075005D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.6792407D-02 conv= 1.00D-05. + RLE energy= -0.0354350221 + DE(Corr)= -0.39543870E-01 E(CORR)= -15.191607304 Delta=-1.39D-04 + NORM(A)= 0.10090769D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.3783833D-02 conv= 1.00D-05. + RLE energy= -0.0452285263 + DE(Corr)= -0.40356754E-01 E(CORR)= -15.192420188 Delta=-8.13D-04 + NORM(A)= 0.10192494D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2491750D-02 conv= 1.00D-05. + RLE energy= -0.0455820605 + DE(Corr)= -0.43794502E-01 E(CORR)= -15.195857935 Delta=-3.44D-03 + NORM(A)= 0.10200313D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.4285132D-02 conv= 1.00D-05. + RLE energy= -0.0430608059 + DE(Corr)= -0.43936621E-01 E(CORR)= -15.196000054 Delta=-1.42D-04 + NORM(A)= 0.10168467D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.1904070D-04 conv= 1.00D-05. + RLE energy= -0.0431027573 + DE(Corr)= -0.43077357E-01 E(CORR)= -15.195140791 Delta= 8.59D-04 + NORM(A)= 0.10169328D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2850041D-04 conv= 1.00D-05. + RLE energy= -0.0430906479 + DE(Corr)= -0.43095480E-01 E(CORR)= -15.195158914 Delta=-1.81D-05 + NORM(A)= 0.10169115D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.9950324D-05 conv= 1.00D-05. + RLE energy= -0.0430905129 + DE(Corr)= -0.43090811E-01 E(CORR)= -15.195154244 Delta= 4.67D-06 + NORM(A)= 0.10169099D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 7.0750738D-06 conv= 1.00D-05. + RLE energy= -0.0430904523 + DE(Corr)= -0.43090482E-01 E(CORR)= -15.195153916 Delta= 3.29D-07 + NORM(A)= 0.10169097D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.0425964D-06 conv= 1.00D-05. + RLE energy= -0.0430904881 + DE(Corr)= -0.43090459E-01 E(CORR)= -15.195153893 Delta= 2.30D-08 + NORM(A)= 0.10169098D+01 + CI/CC converged in 11 iterations to DelEn= 2.30D-08 Conv= 1.00D-07 ErrA1= 2.04D-06 Conv= 1.00D-05 + Largest amplitude= 3.46D-02 + Time for triples= 1.14 seconds. + T4(CCSD)= -0.52966827D-03 + T5(CCSD)= -0.26208482D-05 + CCSD(T)= -0.15195686182D+02 + Discarding MO integrals. + Leave Link 913 at Tue Mar 26 10:59:05 2019, MaxMem= 33554432 cpu: 2.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (PHI) + (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71560 -0.48341 -0.31000 + Alpha virt. eigenvalues -- 0.04270 0.04270 0.12279 0.17234 0.24477 + Alpha virt. eigenvalues -- 0.24477 0.29121 0.44249 0.44249 0.45979 + Alpha virt. eigenvalues -- 0.45979 0.50653 0.77193 0.82839 0.99925 + Alpha virt. eigenvalues -- 0.99925 1.06728 1.06728 1.28484 1.28484 + Alpha virt. eigenvalues -- 1.29083 1.29083 1.35635 1.36447 1.36447 + Alpha virt. eigenvalues -- 1.37193 1.37193 1.48361 1.60931 1.60931 + Alpha virt. eigenvalues -- 1.76943 2.03423 3.09585 3.69201 3.69201 + Alpha virt. eigenvalues -- 4.00337 4.00337 4.26588 4.36185 4.36185 + Alpha virt. eigenvalues -- 4.64482 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71560 -0.48341 -0.31000 0.04270 0.04270 + 1 1 Be 1S 0.99109 -0.12777 -0.12379 0.00000 0.00000 + 2 2S -0.00857 0.29168 0.41631 0.00000 0.00000 + 3 3S 0.01970 0.11723 0.16965 0.00000 0.00000 + 4 4S 0.00212 0.01644 0.24291 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16298 + 6 5PY 0.00000 0.00000 0.00000 0.16298 0.00000 + 7 5PZ 0.00210 -0.13728 0.20167 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10543 + 9 6PY 0.00000 0.00000 0.00000 0.10543 0.00000 + 10 6PZ -0.00018 -0.16766 0.36204 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.85321 + 12 7PY 0.00000 0.00000 0.00000 0.85321 0.00000 + 13 7PZ 0.00020 -0.02100 0.17640 0.00000 0.00000 + 14 8D 0 -0.00060 0.02758 0.00299 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00106 + 16 8D-1 0.00000 0.00000 0.00000 0.00106 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00033 0.03149 0.00804 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01504 + 21 9D-1 0.00000 0.00000 0.00000 0.01504 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00011 -0.01123 0.00333 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00466 + 26 10F-1 0.00000 0.00000 0.00000 -0.00466 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00063 0.17690 -0.05206 0.00000 0.00000 + 32 2S 0.00232 0.26832 -0.08066 0.00000 0.00000 + 33 3S 0.00052 0.19280 -0.04747 0.00000 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00391 + 35 4PY 0.00000 0.00000 0.00000 0.00391 0.00000 + 36 4PZ 0.00051 0.00718 -0.00132 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.01871 + 38 5PY 0.00000 0.00000 0.00000 0.01871 0.00000 + 39 5PZ 0.00130 0.00882 0.00423 0.00000 0.00000 + 40 6D 0 0.00064 0.00316 -0.00044 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00239 + 42 6D-1 0.00000 0.00000 0.00000 0.00239 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.12279 0.17234 0.24477 0.24477 0.29121 + 1 1 Be 1S 0.01439 0.03847 0.00000 0.00000 0.00024 + 2 2S -0.31056 -0.59484 0.00000 0.00000 -1.10713 + 3 3S -0.04990 -0.12870 0.00000 0.00000 -0.52595 + 4 4S 2.01347 1.26007 0.00000 0.00000 -0.49931 + 5 5PX 0.00000 0.00000 0.00000 0.18975 0.00000 + 6 5PY 0.00000 0.00000 0.18975 0.00000 0.00000 + 7 5PZ 0.02499 -0.10975 0.00000 0.00000 0.15656 + 8 6PX 0.00000 0.00000 0.00000 1.21402 0.00000 + 9 6PY 0.00000 0.00000 1.21402 0.00000 0.00000 + 10 6PZ -0.08092 -1.16116 0.00000 0.00000 1.21564 + 11 7PX 0.00000 0.00000 0.00000 -1.11848 0.00000 + 12 7PY 0.00000 0.00000 -1.11848 0.00000 0.00000 + 13 7PZ -1.45346 1.01427 0.00000 0.00000 0.35251 + 14 8D 0 -0.09449 0.09555 0.00000 0.00000 -0.13134 + 15 8D+1 0.00000 0.00000 0.00000 0.00365 0.00000 + 16 8D-1 0.00000 0.00000 0.00365 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.18505 0.23396 0.00000 0.00000 0.16792 + 20 9D+1 0.00000 0.00000 0.00000 -0.00665 0.00000 + 21 9D-1 0.00000 0.00000 -0.00665 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00071 -0.10441 0.00000 0.00000 0.02555 + 25 10F+1 0.00000 0.00000 0.00000 0.00495 0.00000 + 26 10F-1 0.00000 0.00000 0.00495 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S -0.06725 0.04585 0.00000 0.00000 0.03572 + 32 2S 0.02431 -0.47889 0.00000 0.00000 0.07298 + 33 3S -1.84657 -0.27257 0.00000 0.00000 2.46663 + 34 4PX 0.00000 0.00000 0.00000 0.00469 0.00000 + 35 4PY 0.00000 0.00000 0.00469 0.00000 0.00000 + 36 4PZ 0.00732 0.01174 0.00000 0.00000 -0.02433 + 37 5PX 0.00000 0.00000 0.00000 -0.00088 0.00000 + 38 5PY 0.00000 0.00000 -0.00088 0.00000 0.00000 + 39 5PZ -0.03905 -0.22722 0.00000 0.00000 0.19863 + 40 6D 0 0.00423 -0.00680 0.00000 0.00000 0.02553 + 41 6D+1 0.00000 0.00000 0.00000 -0.00386 0.00000 + 42 6D-1 0.00000 0.00000 -0.00386 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.44249 0.44249 0.45979 0.45979 0.50653 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00133 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.39299 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.45532 + 4 4S 0.00000 0.00000 0.00000 0.00000 -1.54940 + 5 5PX 0.00111 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00111 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00185 + 8 6PX -0.00378 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 -0.00378 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.38174 + 11 7PX -0.00746 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -0.00746 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 1.29233 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.24128 + 15 8D+1 -0.32416 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.32416 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.34677 0.00000 + 18 8D-2 0.00000 0.00000 -0.34677 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.22855 + 20 9D+1 1.26219 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 1.26219 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 1.26930 0.00000 + 23 9D-2 0.00000 0.00000 1.26930 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.01703 + 25 10F+1 -0.02411 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 -0.02411 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00571 0.00000 + 28 10F-2 0.00000 0.00000 0.00571 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.09138 + 32 2S 0.00000 0.00000 0.00000 0.00000 -0.59000 + 33 3S 0.00000 0.00000 0.00000 0.00000 3.54746 + 34 4PX -0.01137 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 -0.01137 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02934 + 37 5PX 0.02194 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.02194 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.10827 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01605 + 41 6D+1 -0.00107 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 -0.00107 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 -0.00208 0.00000 + 44 6D-2 0.00000 0.00000 -0.00208 0.00000 0.00000 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 0.77193 0.82839 0.99925 0.99925 1.06728 + 1 1 Be 1S 0.08900 -0.00106 0.00000 0.00000 0.00000 + 2 2S -0.22018 -1.48010 0.00000 0.00000 0.00000 + 3 3S -0.09210 -1.18862 0.00000 0.00000 0.00000 + 4 4S 0.07446 -0.45157 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -1.36381 0.00000 -0.10067 + 6 5PY 0.00000 0.00000 0.00000 -1.36381 0.00000 + 7 5PZ 0.22645 -0.72439 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 1.55800 0.00000 -0.36622 + 9 6PY 0.00000 0.00000 0.00000 1.55800 0.00000 + 10 6PZ 0.56363 3.74431 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.63365 0.00000 0.01156 + 12 7PY 0.00000 0.00000 0.00000 -0.63365 0.00000 + 13 7PZ -0.08476 -0.40437 0.00000 0.00000 0.00000 + 14 8D 0 0.54211 -0.51506 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 -0.02406 0.00000 -0.20657 + 16 8D-1 0.00000 0.00000 0.00000 -0.02406 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -1.37546 -1.25373 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 -0.07240 0.00000 0.77556 + 21 9D-1 0.00000 0.00000 0.00000 -0.07240 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 -0.09310 0.43497 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.02413 0.00000 0.24751 + 26 10F-1 0.00000 0.00000 0.00000 0.02413 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.08201 -0.07594 0.00000 0.00000 0.00000 + 32 2S 1.55119 2.93222 0.00000 0.00000 0.00000 + 33 3S -0.65099 1.58195 0.00000 0.00000 0.00000 + 34 4PX 0.00000 0.00000 0.01169 0.00000 -0.09881 + 35 4PY 0.00000 0.00000 0.00000 0.01169 0.00000 + 36 4PZ 0.02060 -0.03343 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 -0.16537 0.00000 1.15903 + 38 5PY 0.00000 0.00000 0.00000 -0.16537 0.00000 + 39 5PZ -0.49338 1.22684 0.00000 0.00000 0.00000 + 40 6D 0 -0.03308 0.06932 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 -0.02630 0.00000 -0.02391 + 42 6D-1 0.00000 0.00000 0.00000 -0.02630 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.06728 1.28484 1.28484 1.29083 1.29083 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.10067 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY -0.36622 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.01156 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 -0.20657 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.10040 + 18 8D-2 0.00000 0.00000 0.00000 0.10040 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.77556 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.07823 + 23 9D-2 0.00000 0.00000 0.00000 -0.07823 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.24751 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.99728 + 28 10F-2 0.00000 0.00000 0.00000 0.99728 0.00000 + 29 10F+3 0.00000 1.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 1.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY -0.09881 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 1.15903 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 -0.02391 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00456 + 44 6D-2 0.00000 0.00000 0.00000 -0.00456 0.00000 + 26 27 28 29 30 + V V V V V + Eigenvalues -- 1.35635 1.36447 1.36447 1.37193 1.37193 + 1 1 Be 1S -0.49680 0.00000 0.00000 0.00000 0.00000 + 2 2S -1.08627 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.49163 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.00977 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.01366 0.00000 0.00000 + 6 5PY 0.00000 -0.01366 0.00000 0.00000 0.00000 + 7 5PZ -0.23789 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.05923 0.00000 0.00000 + 9 6PY 0.00000 0.05923 0.00000 0.00000 0.00000 + 10 6PZ -0.55774 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.01078 0.00000 0.00000 + 12 7PY 0.00000 -0.01078 0.00000 0.00000 0.00000 + 13 7PZ -0.20339 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -1.14148 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 1.70058 0.00000 0.00000 + 16 8D-1 0.00000 1.70058 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 1.75733 + 18 8D-2 0.00000 0.00000 0.00000 1.75733 0.00000 + 19 9D 0 1.25996 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 -1.29725 0.00000 0.00000 + 21 9D-1 0.00000 -1.29725 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -1.26696 + 23 9D-2 0.00000 0.00000 0.00000 -1.26696 0.00000 + 24 10F 0 -0.55427 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.28322 0.00000 0.00000 + 26 10F-1 0.00000 0.28322 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.05317 + 28 10F-2 0.00000 0.00000 0.00000 -0.05317 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S -0.06717 0.00000 0.00000 0.00000 0.00000 + 32 2S -0.53875 0.00000 0.00000 0.00000 0.00000 + 33 3S -0.84661 0.00000 0.00000 0.00000 0.00000 + 34 4PX 0.00000 0.00000 -0.02016 0.00000 0.00000 + 35 4PY 0.00000 -0.02016 0.00000 0.00000 0.00000 + 36 4PZ 0.03809 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 -0.10600 0.00000 0.00000 + 38 5PY 0.00000 -0.10600 0.00000 0.00000 0.00000 + 39 5PZ -0.41841 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.06349 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 -0.01022 0.00000 0.00000 + 42 6D-1 0.00000 -0.01022 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00963 + 44 6D-2 0.00000 0.00000 0.00000 0.00963 0.00000 + 31 32 33 34 35 + V V V V V + Eigenvalues -- 1.48361 1.60931 1.60931 1.76943 2.03423 + 1 1 Be 1S -0.35585 0.00000 0.00000 -0.47239 0.96506 + 2 2S -1.12459 0.00000 0.00000 -0.72916 5.51752 + 3 3S 0.48561 0.00000 0.00000 2.06669 -0.14984 + 4 4S -0.26100 0.00000 0.00000 0.20659 -0.51576 + 5 5PX 0.00000 0.00000 -0.01489 0.00000 0.00000 + 6 5PY 0.00000 -0.01489 0.00000 0.00000 0.00000 + 7 5PZ 0.19672 0.00000 0.00000 -1.14394 -0.99836 + 8 6PX 0.00000 0.00000 -0.64985 0.00000 0.00000 + 9 6PY 0.00000 -0.64985 0.00000 0.00000 0.00000 + 10 6PZ -0.31694 0.00000 0.00000 -0.55205 -4.04670 + 11 7PX 0.00000 0.00000 0.08375 0.00000 0.00000 + 12 7PY 0.00000 0.08375 0.00000 0.00000 0.00000 + 13 7PZ 0.67267 0.00000 0.00000 0.29462 -0.29196 + 14 8D 0 0.88974 0.00000 0.00000 1.74307 0.93162 + 15 8D+1 0.00000 0.00000 0.45626 0.00000 0.00000 + 16 8D-1 0.00000 0.45626 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.39729 0.00000 0.00000 -0.87946 2.12112 + 20 9D+1 0.00000 0.00000 0.51389 0.00000 0.00000 + 21 9D-1 0.00000 0.51389 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 -0.88820 0.00000 0.00000 0.02112 -1.50953 + 25 10F+1 0.00000 0.00000 -1.34651 0.00000 0.00000 + 26 10F-1 0.00000 -1.34651 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.15261 0.00000 0.00000 -0.10462 -0.16716 + 32 2S -1.62024 0.00000 0.00000 -1.46895 -4.98326 + 33 3S 2.14514 0.00000 0.00000 0.11834 -2.78167 + 34 4PX 0.00000 0.00000 -0.09834 0.00000 0.00000 + 35 4PY 0.00000 -0.09834 0.00000 0.00000 0.00000 + 36 4PZ -0.08030 0.00000 0.00000 0.13811 -0.00306 + 37 5PX 0.00000 0.00000 1.59761 0.00000 0.00000 + 38 5PY 0.00000 1.59761 0.00000 0.00000 0.00000 + 39 5PZ 0.57806 0.00000 0.00000 -1.74089 -2.10356 + 40 6D 0 -0.03338 0.00000 0.00000 0.02603 -0.15415 + 41 6D+1 0.00000 0.00000 0.07324 0.00000 0.00000 + 42 6D-1 0.00000 0.07324 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + V V V V V + Eigenvalues -- 3.09585 3.69201 3.69201 4.00337 4.00337 + 1 1 Be 1S -0.28278 0.00000 0.00000 0.00000 0.00000 + 2 2S -2.03124 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.43143 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.46112 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.11577 + 6 5PY 0.00000 0.00000 0.00000 -0.11577 0.00000 + 7 5PZ 0.51616 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05240 + 9 6PY 0.00000 0.00000 0.00000 -0.05240 0.00000 + 10 6PZ 2.11486 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05191 + 12 7PY 0.00000 0.00000 0.00000 0.05191 0.00000 + 13 7PZ -0.27991 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.27354 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.56663 + 16 8D-1 0.00000 0.00000 0.00000 0.56663 0.00000 + 17 8D+2 0.00000 -0.08266 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 -0.08266 0.00000 0.00000 + 19 9D 0 -1.09581 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.30446 + 21 9D-1 0.00000 0.00000 0.00000 -0.30446 0.00000 + 22 9D+2 0.00000 -0.04488 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 -0.04488 0.00000 0.00000 + 24 10F 0 0.31839 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.29912 + 26 10F-1 0.00000 0.00000 0.00000 -0.29912 0.00000 + 27 10F+2 0.00000 0.26553 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.26553 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S -1.65454 0.00000 0.00000 0.00000 0.00000 + 32 2S 4.46397 0.00000 0.00000 0.00000 0.00000 + 33 3S -0.08286 0.00000 0.00000 0.00000 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.92346 + 35 4PY 0.00000 0.00000 0.00000 0.92346 0.00000 + 36 4PZ 0.07894 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.23315 + 38 5PY 0.00000 0.00000 0.00000 -0.23315 0.00000 + 39 5PZ 1.08584 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 -0.16752 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.78391 + 42 6D-1 0.00000 0.00000 0.00000 0.78391 0.00000 + 43 6D+2 0.00000 1.04024 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 1.04024 0.00000 0.00000 + 41 42 43 44 + V V V V + Eigenvalues -- 4.26588 4.36185 4.36185 4.64482 + 1 1 Be 1S 0.30022 0.00000 0.00000 0.02482 + 2 2S 0.68802 0.00000 0.00000 -0.62387 + 3 3S -0.88504 0.00000 0.00000 -1.49276 + 4 4S 0.18790 0.00000 0.00000 -0.15812 + 5 5PX 0.00000 0.00000 -0.13563 0.00000 + 6 5PY 0.00000 -0.13563 0.00000 0.00000 + 7 5PZ 0.70919 0.00000 0.00000 1.02675 + 8 6PX 0.00000 0.00000 -0.44669 0.00000 + 9 6PY 0.00000 -0.44669 0.00000 0.00000 + 10 6PZ -0.11200 0.00000 0.00000 1.06654 + 11 7PX 0.00000 0.00000 0.06767 0.00000 + 12 7PY 0.00000 0.06767 0.00000 0.00000 + 13 7PZ -0.29578 0.00000 0.00000 0.00102 + 14 8D 0 -0.89990 0.00000 0.00000 -0.56086 + 15 8D+1 0.00000 0.00000 0.43386 0.00000 + 16 8D-1 0.00000 0.43386 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.50030 0.00000 0.00000 -0.21386 + 20 9D+1 0.00000 0.00000 0.27335 0.00000 + 21 9D-1 0.00000 0.27335 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.20886 0.00000 0.00000 0.00656 + 25 10F+1 0.00000 0.00000 -0.49234 0.00000 + 26 10F-1 0.00000 -0.49234 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S -0.14400 0.00000 0.00000 -0.58980 + 32 2S 1.11582 0.00000 0.00000 2.12468 + 33 3S -1.06199 0.00000 0.00000 0.83092 + 34 4PX 0.00000 0.00000 -0.96945 0.00000 + 35 4PY 0.00000 -0.96945 0.00000 0.00000 + 36 4PZ 0.98940 0.00000 0.00000 -1.02669 + 37 5PX 0.00000 0.00000 1.35453 0.00000 + 38 5PY 0.00000 1.35453 0.00000 0.00000 + 39 5PZ 0.00353 0.00000 0.00000 2.06717 + 40 6D 0 0.78962 0.00000 0.00000 0.92040 + 41 6D+1 0.00000 0.00000 0.91425 0.00000 + 42 6D-1 0.00000 0.91425 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.01390 + 2 2S -0.09729 0.25847 + 3 3S -0.01645 0.10465 0.04291 + 4 4S -0.03007 0.10590 0.04318 0.05928 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00534 0.04390 0.01816 0.04674 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02358 0.10182 0.04176 0.08519 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.01896 0.06731 0.02747 0.04251 0.00000 + 14 8D 0 -0.00449 0.00929 0.00373 0.00118 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00469 0.01253 0.00506 0.00247 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00114 -0.00189 -0.00075 0.00062 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S -0.01554 0.02992 0.01192 -0.00974 0.00000 + 32 2S -0.02200 0.04466 0.01782 -0.01518 0.00000 + 33 3S -0.01824 0.03647 0.01456 -0.00836 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ -0.00025 0.00154 0.00063 -0.00020 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ -0.00036 0.00432 0.00178 0.00117 0.00000 + 40 6D 0 0.00028 0.00073 0.00031 -0.00005 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.05952 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.09603 0.00000 0.00000 0.15918 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.03846 0.00000 0.00000 0.06738 + 14 8D 0 0.00000 -0.00319 0.00000 0.00000 -0.00354 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00270 0.00000 0.00000 -0.00237 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00221 0.00000 0.00000 0.00309 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 -0.03478 0.00000 0.00000 -0.04850 + 32 2S 0.00000 -0.05310 0.00000 0.00000 -0.07419 + 33 3S 0.00000 -0.03604 0.00000 0.00000 -0.04951 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 -0.00125 0.00000 0.00000 -0.00168 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 -0.00036 0.00000 0.00000 0.00005 + 40 6D 0 0.00000 -0.00052 0.00000 0.00000 -0.00069 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.03156 + 14 8D 0 0.00000 0.00000 -0.00005 0.00077 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00076 0.00089 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00082 -0.00030 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 -0.01290 0.00472 0.00000 + 32 2S 0.00000 0.00000 -0.01986 0.00716 0.00000 + 33 3S 0.00000 0.00000 -0.01242 0.00518 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 -0.00038 0.00019 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00056 0.00026 0.00000 + 40 6D 0 0.00000 0.00000 -0.00014 0.00009 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00106 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 -0.00033 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00515 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00780 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00569 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00022 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00031 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00010 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00014 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 -0.00216 0.00000 + 32 2S 0.00000 0.00000 0.00000 -0.00328 0.00000 + 33 3S 0.00000 0.00000 0.00000 -0.00232 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 2 H 1S 0.03400 + 32 2S 0.05167 0.07851 + 33 3S 0.03658 0.05556 0.03943 + 34 4PX 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00134 0.00203 0.00145 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00134 0.00203 0.00150 0.00000 0.00000 + 40 6D 0 0.00058 0.00089 0.00063 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PZ 0.00005 + 37 5PX 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 + 39 5PZ 0.00006 0.00000 0.00000 0.00010 + 40 6D 0 0.00002 0.00000 0.00000 0.00003 0.00001 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 + 41 6D+1 0.00000 + 42 6D-1 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 0.99858 + 2 2S -0.04576 0.08515 + 3 3S 0.00455 0.03403 0.01413 + 4 4S 0.00000 0.00478 0.00197 0.00027 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.01962 -0.04006 -0.01605 -0.00225 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.02124 -0.04890 -0.01966 -0.00276 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00288 -0.00613 -0.00246 -0.00034 0.00000 + 14 8D 0 -0.00412 0.00805 0.00322 0.00045 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00370 0.00918 0.00370 0.00052 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00155 -0.00328 -0.00131 -0.00018 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S -0.02198 0.05159 0.02075 0.00291 0.00000 + 32 2S -0.03199 0.07824 0.03150 0.00442 0.00000 + 33 3S -0.02412 0.05623 0.02261 0.00317 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ -0.00041 0.00209 0.00085 0.00012 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00016 0.00256 0.00106 0.00015 0.00000 + 40 6D 0 0.00023 0.00092 0.00038 0.00005 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.01885 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.02302 0.00000 0.00000 0.02811 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00288 0.00000 0.00000 0.00352 + 14 8D 0 0.00000 -0.00379 0.00000 0.00000 -0.00462 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.00432 0.00000 0.00000 -0.00528 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00154 0.00000 0.00000 0.00188 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 -0.02428 0.00000 0.00000 -0.02966 + 32 2S 0.00000 -0.03683 0.00000 0.00000 -0.04499 + 33 3S 0.00000 -0.02647 0.00000 0.00000 -0.03232 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 -0.00098 0.00000 0.00000 -0.00120 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 -0.00121 0.00000 0.00000 -0.00148 + 40 6D 0 0.00000 -0.00043 0.00000 0.00000 -0.00053 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00044 + 14 8D 0 0.00000 0.00000 -0.00058 0.00076 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.00066 0.00087 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00024 -0.00031 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 -0.00371 0.00488 0.00000 + 32 2S 0.00000 0.00000 -0.00563 0.00740 0.00000 + 33 3S 0.00000 0.00000 -0.00405 0.00532 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 -0.00015 0.00020 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 -0.00019 0.00024 0.00000 + 40 6D 0 0.00000 0.00000 -0.00007 0.00009 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00099 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 -0.00035 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00557 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00845 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00607 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00023 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00028 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00010 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00013 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 -0.00199 0.00000 + 32 2S 0.00000 0.00000 0.00000 -0.00301 0.00000 + 33 3S 0.00000 0.00000 0.00000 -0.00216 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 2 H 1S 0.03129 + 32 2S 0.04747 0.07200 + 33 3S 0.03411 0.05173 0.03717 + 34 4PX 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00127 0.00193 0.00138 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00156 0.00237 0.00170 0.00000 0.00000 + 40 6D 0 0.00056 0.00085 0.00061 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PZ 0.00005 + 37 5PX 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 + 39 5PZ 0.00006 0.00000 0.00000 0.00008 + 40 6D 0 0.00002 0.00000 0.00000 0.00003 0.00001 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 + 41 6D+1 0.00000 + 42 6D-1 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.01248 + 2 2S -0.00818 0.34362 + 3 3S -0.00513 0.10972 0.05704 + 4 4S -0.00404 0.09592 0.02680 0.05955 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S -0.00028 0.01732 0.00521 -0.00110 0.00000 + 32 2S -0.00440 0.05866 0.01930 -0.00437 0.00000 + 33 3S -0.00547 0.06575 0.01986 -0.00373 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ -0.00001 0.00030 0.00021 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ -0.00004 0.00181 0.00128 0.00016 0.00000 + 40 6D 0 0.00003 0.00002 0.00008 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.07837 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.07579 0.00000 0.00000 0.18729 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.01069 0.00000 0.00000 0.05075 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.01262 0.00000 0.00000 0.02700 + 32 2S 0.00000 0.03474 0.00000 0.00000 0.07407 + 33 3S 0.00000 0.01473 0.00000 0.00000 0.04369 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00052 0.00000 0.00000 0.00022 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00066 0.00000 0.00000 0.00019 + 40 6D 0 0.00000 0.00019 0.00000 0.00000 -0.00002 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.03200 + 14 8D 0 0.00000 0.00000 0.00000 0.00153 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00146 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00307 0.00381 0.00000 + 32 2S 0.00000 0.00000 0.01062 0.00596 0.00000 + 33 3S 0.00000 0.00000 0.00921 0.00130 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 -0.00001 0.00008 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00004 0.00005 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00205 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00417 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00802 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00257 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00026 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00174 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00173 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00019 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 2 H 1S 0.06530 + 32 2S 0.07002 0.15051 + 33 3S 0.02640 0.08464 0.07660 + 34 4PX 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PZ 0.00011 + 37 5PX 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 + 39 5PZ 0.00008 0.00000 0.00000 0.00018 + 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 + 41 6D+1 0.00000 + 42 6D-1 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.98496 0.99290 0.99207 0.00083 + 2 2S 0.68494 0.48230 0.20264 0.27965 + 3 3S 0.23438 0.16184 0.07254 0.08930 + 4 4S 0.16919 0.15904 0.01015 0.14890 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.22830 0.16758 0.06072 0.10686 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.45897 0.35795 0.10102 0.25693 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.11636 0.10739 0.00898 0.09841 + 14 8D 0 0.01420 0.00703 0.00718 -0.00015 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01819 0.00885 0.00934 -0.00049 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00390 0.00203 0.00187 0.00017 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + 31 2 H 1S 0.23528 0.12209 0.11319 0.00890 + 32 2S 0.50949 0.26174 0.24776 0.01398 + 33 3S 0.33574 0.16605 0.16969 -0.00364 + 34 4PX 0.00000 0.00000 0.00000 0.00000 + 35 4PY 0.00000 0.00000 0.00000 0.00000 + 36 4PZ 0.00149 0.00075 0.00074 0.00001 + 37 5PX 0.00000 0.00000 0.00000 0.00000 + 38 5PY 0.00000 0.00000 0.00000 0.00000 + 39 5PZ 0.00430 0.00232 0.00198 0.00035 + 40 6D 0 0.00031 0.00016 0.00015 0.00001 + 41 6D+1 0.00000 0.00000 0.00000 0.00000 + 42 6D-1 0.00000 0.00000 0.00000 0.00000 + 43 6D+2 0.00000 0.00000 0.00000 0.00000 + 44 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.481781 0.431613 + 2 H 0.431613 0.654992 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.986117 -0.005709 + 2 H -0.005709 0.025301 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.086605 0.980408 + 2 H -0.086605 0.019592 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.3397 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2446 Tot= 0.2446 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.6155 YY= -6.6155 ZZ= -11.2228 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5358 YY= 1.5358 ZZ= -3.0715 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0571 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.1036 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1036 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.5085 YYYY= -12.5085 ZZZZ= -42.5487 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1695 XXZZ= -9.0948 YYZZ= -9.0948 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.793262456712D+01 KE= 1.514907235852D+01 + Symmetry A1 KE= 1.514907235852D+01 + Symmetry A2 KE=-6.946864659556D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.715596 6.772768 + 2 O -0.483408 0.564283 + 3 O -0.310001 0.474972 + 4 V 0.042703 0.188385 + 5 V 0.042703 0.188385 + 6 V 0.122790 0.184046 + 7 V 0.172338 0.340879 + 8 V 0.244772 0.513477 + 9 V 0.244772 0.513477 + 10 V 0.291211 0.523540 + 11 V 0.442493 0.558155 + 12 V 0.442493 0.558155 + 13 V 0.459788 0.555214 + 14 V 0.459788 0.555214 + 15 V 0.506531 0.709197 + 16 V 0.771932 1.160489 + 17 V 0.828394 1.359096 + 18 V 0.999253 1.941115 + 19 V 0.999253 1.941115 + 20 V 1.067278 1.226313 + 21 V 1.067278 1.226313 + 22 V 1.284840 1.462500 + 23 V 1.284840 1.462500 + 24 V 1.290830 1.463173 + 25 V 1.290830 1.463173 + 26 V 1.356354 2.400831 + 27 V 1.364473 1.690363 + 28 V 1.364473 1.690363 + 29 V 1.371933 1.706629 + 30 V 1.371933 1.706629 + 31 V 1.483609 2.060929 + 32 V 1.609313 1.761987 + 33 V 1.609313 1.761987 + 34 V 1.769434 3.072045 + 35 V 2.034230 3.834888 + 36 V 3.095853 4.371549 + 37 V 3.692014 3.895824 + 38 V 3.692014 3.895824 + 39 V 4.003370 4.424947 + 40 V 4.003370 4.424947 + 41 V 4.265877 5.093929 + 42 V 4.361851 4.710896 + 43 V 4.361851 4.710896 + 44 V 4.644819 5.239079 + Total kinetic energy from orbitals= 1.562404405760D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.26639 -167.39952 -59.73231 -55.83847 + 2 H(1) 0.01488 66.52397 23.73740 22.19001 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.058781 -0.058781 0.117563 + 2 Atom -0.011473 -0.011473 0.022946 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0588 4.409 1.573 1.471 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0588 4.409 1.573 1.471 0.0000 1.0000 0.0000 + Bcc 0.1176 -8.818 -3.147 -2.941 0.0000 0.0000 1.0000 + + Baa -0.0115 -6.121 -2.184 -2.042 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.0115 -6.121 -2.184 -2.042 1.0000 0.0000 0.0000 + Bcc 0.0229 12.243 4.369 4.084 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Mar 26 10:59:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Be1H1(2)\LOOS\26-Mar-2019 + \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\ + Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1520634\MP2=-15.1851408\MP3 + =-15.1920705\PUHF=-15.1520634\PMP2-0=-15.1851408\MP4SDQ=-15.193984\CCS + D=-15.1951539\CCSD(T)=-15.1956862\RMSD=2.406e-09\PG=C*V [C*(H1Be1)]\\@ + + + THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. + + -- ZIGGY + Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. + File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 26 10:59:06 2019. diff --git a/Ref/Molecules/g09/VTZ/BeH.xyz b/Ref/Molecules/g09/VTZ/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/Ref/Molecules/g09/VTZ/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/Ref/Molecules/g09/VTZ/C2H2.inp b/Ref/Molecules/g09/VTZ/C2H2.inp new file mode 100644 index 0000000..a5dc7f1 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/C2H2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/Ref/Molecules/g09/VTZ/C2H2.out b/Ref/Molecules/g09/VTZ/C2H2.out new file mode 100644 index 0000000..328375a --- /dev/null +++ b/Ref/Molecules/g09/VTZ/C2H2.out @@ -0,0 +1,610 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187775. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 26-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue Mar 26 10:59:07 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 68 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.132804456181 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.132804456181 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.132804456181 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.132804456181 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.132804456181 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.132804456181 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.132804456181 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.132804456181 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.132804456181 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.132804456181 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.132804456181 + 0.7610000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -3.140013105303 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -3.140013105303 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -3.140013105303 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -3.140013105303 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -3.140013105303 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -3.140013105303 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 0.000000000000 3.140013105303 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 0.000000000000 3.140013105303 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 0.000000000000 3.140013105303 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 0.000000000000 3.140013105303 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 0.000000000000 3.140013105303 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 0.000000000000 3.140013105303 + 0.1057000000D+01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 11 symmetry adapted cartesian basis functions of B2G symmetry. + There are 11 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of AU symmetry. + There are 24 symmetry adapted cartesian basis functions of B1U symmetry. + There are 11 symmetry adapted cartesian basis functions of B2U symmetry. + There are 11 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 10 symmetry adapted basis functions of B2G symmetry. + There are 10 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of AU symmetry. + There are 20 symmetry adapted basis functions of B1U symmetry. + There are 10 symmetry adapted basis functions of B2U symmetry. + There are 10 symmetry adapted basis functions of B3U symmetry. + 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 88 RedAO= T EigKep= 1.76D-04 NBF= 20 4 10 10 4 20 10 10 + NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 4 20 10 10 + Leave Link 302 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9868368580933 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) + (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) + (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PHIU) + (PHIU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) + (SGG) (SGU) (PHIG) (PHIG) (DLTU) (DLTU) (PIU) + (PIU) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIG) + (PIG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) + (SGG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Tue Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9711580. + IVT= 50218 IEndB= 50218 NGot= 33554432 MDV= 31491771 + LenX= 31491771 LenY= 31481330 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7174929220905 + DIIS: error= 5.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7174929220905 IErMin= 1 ErrMin= 5.46D-02 + ErrMax= 5.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-01 BMatP= 1.97D-01 + IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.503 Goal= None Shift= 0.000 + GapD= 0.503 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.87D-03 MaxDP=4.13D-02 OVMax= 1.45D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.8352515540235 Delta-E= -0.117758631933 Rises=F Damp=F + DIIS: error= 2.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.8352515540235 IErMin= 2 ErrMin= 2.13D-02 + ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.97D-01 + IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 + Coeff-Com: 0.163D+00 0.837D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.128D+00 0.872D+00 + Gap= 0.584 Goal= None Shift= 0.000 + RMSDP=8.21D-04 MaxDP=1.20D-02 DE=-1.18D-01 OVMax= 4.40D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8491911385693 Delta-E= -0.013939584546 Rises=F Damp=F + DIIS: error= 4.48D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8491911385693 IErMin= 3 ErrMin= 4.48D-03 + ErrMax= 4.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 1.65D-02 + IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02 + Coeff-Com: -0.222D-01 0.115D+00 0.907D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.212D-01 0.110D+00 0.911D+00 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=1.52D-04 MaxDP=2.07D-03 DE=-1.39D-02 OVMax= 7.07D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8497419249429 Delta-E= -0.000550786374 Rises=F Damp=F + DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8497419249429 IErMin= 4 ErrMin= 2.85D-04 + ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 5.86D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 + Coeff-Com: 0.303D-02-0.233D-01-0.149D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.302D-02-0.233D-01-0.148D+00 0.117D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=2.90D-05 MaxDP=7.74D-04 DE=-5.51D-04 OVMax= 5.82D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8497450610221 Delta-E= -0.000003136079 Rises=F Damp=F + DIIS: error= 4.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8497450610221 IErMin= 5 ErrMin= 4.80D-05 + ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 1.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01 + Coeff: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=5.44D-06 MaxDP=1.37D-04 DE=-3.14D-06 OVMax= 1.36D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8497451582150 Delta-E= -0.000000097193 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8497451582150 IErMin= 6 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 5.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01 + Coeff: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=6.04D-07 MaxDP=1.25D-05 DE=-9.72D-08 OVMax= 1.59D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8497451592563 Delta-E= -0.000000001041 Rises=F Damp=F + DIIS: error= 7.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8497451592563 IErMin= 7 ErrMin= 7.83D-07 + ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 5.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00 + Coeff: 0.122D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=8.00D-08 MaxDP=1.30D-06 DE=-1.04D-09 OVMax= 2.33D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8497451592819 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8497451592819 IErMin= 8 ErrMin= 1.47D-07 + ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01 + Coeff-Com: -0.408D+00 0.135D+01 + Coeff: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01 + Coeff: -0.408D+00 0.135D+01 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=9.56D-09 MaxDP=1.20D-07 DE=-2.57D-11 OVMax= 4.51D-07 + + SCF Done: E(ROHF) = -76.8497451593 A.U. after 8 cycles + NFock= 8 Conv=0.96D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.670615181685D+01 PE=-2.285313645527D+02 EE= 5.013956155924D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Tue Mar 26 10:59:10 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.12D-04 + Largest core mixing into a valence orbital is 4.02D-05 + Largest valence mixing into a core orbital is 2.12D-04 + Largest core mixing into a valence orbital is 4.02D-05 + Range of M.O.s used for correlation: 3 88 + NBasis= 88 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 86 NOA= 5 NOB= 5 NVA= 81 NVB= 81 + + **** Warning!!: The largest alpha MO coefficient is 0.35551533D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.35551533D+02 + + Singles contribution to E2= -0.7848740604D-14 + Leave Link 801 at Tue Mar 26 10:59:11 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 33158836 + LASXX= 197578 LTotXX= 197578 LenRXX= 404909 + LTotAB= 207331 MaxLAS= 1186800 LenRXY= 0 + NonZer= 602487 LenScr= 1441792 LnRSAI= 1186800 + LnScr1= 2359296 LExtra= 0 Total= 5392797 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 33158836 + LASXX= 197578 LTotXX= 197578 LenRXX= 380913 + LTotAB= 183335 MaxLAS= 1186800 LenRXY= 0 + NonZer= 578491 LenScr= 1441792 LnRSAI= 1186800 + LnScr1= 2359296 LExtra= 0 Total= 5368801 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1423934872D-01 E2= -0.3573374387D-01 + alpha-beta T2 = 0.8761172427D-01 E2= -0.2376941026D+00 + beta-beta T2 = 0.1423934872D-01 E2= -0.3573374387D-01 + ANorm= 0.1056451808D+01 + E2 = -0.3091615903D+00 EUMP2 = -0.77158906749591D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76849745159D+02 E(PMP2)= -0.77158906750D+02 + Leave Link 804 at Tue Mar 26 10:59:13 2019, MaxMem= 33554432 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9623768. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.19078568D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1222696D-02 conv= 1.00D-05. + RLE energy= -0.3001508271 + E3= -0.97972943D-02 EROMP3= -0.77168704044D+02 + E4(SDQ)= -0.24509135D-02 ROMP4(SDQ)= -0.77171154957D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29988032 E(Corr)= -77.149625476 + NORM(A)= 0.10523377D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2840788D-01 conv= 1.00D-05. + RLE energy= -0.3032387454 + DE(Corr)= -0.30960794 E(CORR)= -77.159353096 Delta=-9.73D-03 + NORM(A)= 0.10534990D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.4545537D-01 conv= 1.00D-05. + RLE energy= -0.3138099734 + DE(Corr)= -0.31267348 E(CORR)= -77.162418635 Delta=-3.07D-03 + NORM(A)= 0.10589056D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2708114D-01 conv= 1.00D-05. + RLE energy= -0.3205192358 + DE(Corr)= -0.31677283 E(CORR)= -77.166517990 Delta=-4.10D-03 + NORM(A)= 0.10644590D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6459140D-02 conv= 1.00D-05. + RLE energy= -0.3215544810 + DE(Corr)= -0.32095272 E(CORR)= -77.170697879 Delta=-4.18D-03 + NORM(A)= 0.10655538D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6068708D-03 conv= 1.00D-05. + RLE energy= -0.3214045553 + DE(Corr)= -0.32146031 E(CORR)= -77.171205468 Delta=-5.08D-04 + NORM(A)= 0.10654806D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.2751758D-04 conv= 1.00D-05. + RLE energy= -0.3213982237 + DE(Corr)= -0.32140071 E(CORR)= -77.171145872 Delta= 5.96D-05 + NORM(A)= 0.10654795D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9757025D-04 conv= 1.00D-05. + RLE energy= -0.3214021525 + DE(Corr)= -0.32140278 E(CORR)= -77.171147941 Delta=-2.07D-06 + NORM(A)= 0.10654801D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.8178519D-05 conv= 1.00D-05. + RLE energy= -0.3214016001 + DE(Corr)= -0.32140124 E(CORR)= -77.171146399 Delta= 1.54D-06 + NORM(A)= 0.10654801D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. diff --git a/Ref/Molecules/g09/VTZ/C2H2.xyz b/Ref/Molecules/g09/VTZ/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/Ref/Molecules/g09/VTZ/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/Ref/Molecules/g09/VTZ/C2H4.inp b/Ref/Molecules/g09/VTZ/C2H4.inp new file mode 100644 index 0000000..a2941ad --- /dev/null +++ b/Ref/Molecules/g09/VTZ/C2H4.inp @@ -0,0 +1,15 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/Ref/Molecules/g09/VTZ/C2H4.xyz b/Ref/Molecules/g09/VTZ/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/Ref/Molecules/g09/VTZ/C2H6.inp b/Ref/Molecules/g09/VTZ/C2H6.inp new file mode 100644 index 0000000..1570935 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/C2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/Ref/Molecules/g09/VTZ/C2H6.xyz b/Ref/Molecules/g09/VTZ/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/Ref/Molecules/g09/VTZ/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/Ref/Molecules/g09/VTZ/CH.inp b/Ref/Molecules/g09/VTZ/CH.inp new file mode 100644 index 0000000..8ea27e6 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/Ref/Molecules/g09/VTZ/CH.xyz b/Ref/Molecules/g09/VTZ/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/Ref/Molecules/g09/VTZ/CH2_1A1.inp b/Ref/Molecules/g09/VTZ/CH2_1A1.inp new file mode 100644 index 0000000..d4fc19c --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH2_1A1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/Ref/Molecules/g09/VTZ/CH2_1A1.xyz b/Ref/Molecules/g09/VTZ/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/Ref/Molecules/g09/VTZ/CH2_3B1.inp b/Ref/Molecules/g09/VTZ/CH2_3B1.inp new file mode 100644 index 0000000..8650e1d --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH2_3B1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/Ref/Molecules/g09/VTZ/CH2_3B1.xyz b/Ref/Molecules/g09/VTZ/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/Ref/Molecules/g09/VTZ/CH3.inp b/Ref/Molecules/g09/VTZ/CH3.inp new file mode 100644 index 0000000..62d09a3 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH3.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/Ref/Molecules/g09/VTZ/CH3.xyz b/Ref/Molecules/g09/VTZ/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH3.xyz @@ -0,0 +1,7 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/Ref/Molecules/g09/VTZ/CH3Cl.inp b/Ref/Molecules/g09/VTZ/CH3Cl.inp new file mode 100644 index 0000000..213d057 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH3Cl.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/Ref/Molecules/g09/VTZ/CH3Cl.xyz b/Ref/Molecules/g09/VTZ/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/Ref/Molecules/g09/VTZ/CH3SH.inp b/Ref/Molecules/g09/VTZ/CH3SH.inp new file mode 100644 index 0000000..7b63587 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH3SH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/VTZ/CH3SH.xyz b/Ref/Molecules/g09/VTZ/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/VTZ/CH4.inp b/Ref/Molecules/g09/VTZ/CH4.inp new file mode 100644 index 0000000..97b5ee5 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/Ref/Molecules/g09/VTZ/CH4.xyz b/Ref/Molecules/g09/VTZ/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/Ref/Molecules/g09/VTZ/CH4O.inp b/Ref/Molecules/g09/VTZ/CH4O.inp new file mode 100644 index 0000000..d82d302 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH4O.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/VTZ/CH4O.xyz b/Ref/Molecules/g09/VTZ/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/VTZ/CN.inp b/Ref/Molecules/g09/VTZ/CN.inp new file mode 100644 index 0000000..d2cda8e --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CN.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/Ref/Molecules/g09/VTZ/CN.xyz b/Ref/Molecules/g09/VTZ/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/Ref/Molecules/g09/VTZ/CO.inp b/Ref/Molecules/g09/VTZ/CO.inp new file mode 100644 index 0000000..026e36f --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/Ref/Molecules/g09/VTZ/CO.xyz b/Ref/Molecules/g09/VTZ/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/Ref/Molecules/g09/VTZ/CO2.inp b/Ref/Molecules/g09/VTZ/CO2.inp new file mode 100644 index 0000000..b0a50fc --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/Ref/Molecules/g09/VTZ/CO2.xyz b/Ref/Molecules/g09/VTZ/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/Ref/Molecules/g09/VTZ/CS.inp b/Ref/Molecules/g09/VTZ/CS.inp new file mode 100644 index 0000000..2afc938 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CS.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/Ref/Molecules/g09/VTZ/CS.xyz b/Ref/Molecules/g09/VTZ/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/Ref/Molecules/g09/VTZ/Cl2.inp b/Ref/Molecules/g09/VTZ/Cl2.inp new file mode 100644 index 0000000..5bd4950 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Cl2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/Ref/Molecules/g09/VTZ/Cl2.xyz b/Ref/Molecules/g09/VTZ/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/Ref/Molecules/g09/VTZ/ClF.inp b/Ref/Molecules/g09/VTZ/ClF.inp new file mode 100644 index 0000000..129753b --- /dev/null +++ b/Ref/Molecules/g09/VTZ/ClF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/Ref/Molecules/g09/VTZ/ClF.xyz b/Ref/Molecules/g09/VTZ/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/Ref/Molecules/g09/VTZ/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/Ref/Molecules/g09/VTZ/ClO.inp b/Ref/Molecules/g09/VTZ/ClO.inp new file mode 100644 index 0000000..589b906 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/ClO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/Ref/Molecules/g09/VTZ/ClO.xyz b/Ref/Molecules/g09/VTZ/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/Ref/Molecules/g09/VTZ/F2.inp b/Ref/Molecules/g09/VTZ/F2.inp new file mode 100644 index 0000000..89e0c2e --- /dev/null +++ b/Ref/Molecules/g09/VTZ/F2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/Ref/Molecules/g09/VTZ/F2.xyz b/Ref/Molecules/g09/VTZ/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/Ref/Molecules/g09/VTZ/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/Ref/Molecules/g09/VTZ/H2CO.inp b/Ref/Molecules/g09/VTZ/H2CO.inp new file mode 100644 index 0000000..832a5cc --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H2CO.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/Ref/Molecules/g09/VTZ/H2CO.xyz b/Ref/Molecules/g09/VTZ/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/Ref/Molecules/g09/VTZ/H2O.inp b/Ref/Molecules/g09/VTZ/H2O.inp new file mode 100644 index 0000000..1338f04 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H2O.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/Ref/Molecules/g09/VTZ/H2O.xyz b/Ref/Molecules/g09/VTZ/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/Ref/Molecules/g09/VTZ/H2O2.inp b/Ref/Molecules/g09/VTZ/H2O2.inp new file mode 100644 index 0000000..1c3c19b --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H2O2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/Ref/Molecules/g09/VTZ/H2O2.xyz b/Ref/Molecules/g09/VTZ/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/Ref/Molecules/g09/VTZ/H2S.inp b/Ref/Molecules/g09/VTZ/H2S.inp new file mode 100644 index 0000000..20ab3f3 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H2S.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/Ref/Molecules/g09/VTZ/H2S.xyz b/Ref/Molecules/g09/VTZ/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/Ref/Molecules/g09/VTZ/H3COH.inp b/Ref/Molecules/g09/VTZ/H3COH.inp new file mode 100644 index 0000000..d82d302 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H3COH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/VTZ/H3COH.xyz b/Ref/Molecules/g09/VTZ/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/g09/VTZ/H3CSH.inp b/Ref/Molecules/g09/VTZ/H3CSH.inp new file mode 100644 index 0000000..7b63587 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H3CSH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/VTZ/H3CSH.xyz b/Ref/Molecules/g09/VTZ/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/Ref/Molecules/g09/VTZ/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/g09/VTZ/HCN.inp b/Ref/Molecules/g09/VTZ/HCN.inp new file mode 100644 index 0000000..fe828eb --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HCN.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/Ref/Molecules/g09/VTZ/HCN.xyz b/Ref/Molecules/g09/VTZ/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/Ref/Molecules/g09/VTZ/HCO.inp b/Ref/Molecules/g09/VTZ/HCO.inp new file mode 100644 index 0000000..8d7bf43 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HCO.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/Ref/Molecules/g09/VTZ/HCO.xyz b/Ref/Molecules/g09/VTZ/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/Ref/Molecules/g09/VTZ/HCl.inp b/Ref/Molecules/g09/VTZ/HCl.inp new file mode 100644 index 0000000..b5bb2c5 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/Ref/Molecules/g09/VTZ/HCl.xyz b/Ref/Molecules/g09/VTZ/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/Ref/Molecules/g09/VTZ/HF.inp b/Ref/Molecules/g09/VTZ/HF.inp new file mode 100644 index 0000000..ed2751b --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/Ref/Molecules/g09/VTZ/HF.xyz b/Ref/Molecules/g09/VTZ/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/Ref/Molecules/g09/VTZ/HOCl.inp b/Ref/Molecules/g09/VTZ/HOCl.inp new file mode 100644 index 0000000..554eed2 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HOCl.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/Ref/Molecules/g09/VTZ/HOCl.xyz b/Ref/Molecules/g09/VTZ/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/Ref/Molecules/g09/VTZ/Li2.inp b/Ref/Molecules/g09/VTZ/Li2.inp new file mode 100644 index 0000000..378c9d4 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Li2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/Ref/Molecules/g09/VTZ/Li2.xyz b/Ref/Molecules/g09/VTZ/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/Ref/Molecules/g09/VTZ/LiF.inp b/Ref/Molecules/g09/VTZ/LiF.inp new file mode 100644 index 0000000..37f3747 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/LiF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/Ref/Molecules/g09/VTZ/LiF.xyz b/Ref/Molecules/g09/VTZ/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/Ref/Molecules/g09/VTZ/LiH.inp b/Ref/Molecules/g09/VTZ/LiH.inp new file mode 100644 index 0000000..e031ac2 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/LiH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/Ref/Molecules/g09/VTZ/LiH.xyz b/Ref/Molecules/g09/VTZ/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/Ref/Molecules/g09/VTZ/N2.inp b/Ref/Molecules/g09/VTZ/N2.inp new file mode 100644 index 0000000..67a9f6b --- /dev/null +++ b/Ref/Molecules/g09/VTZ/N2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/Ref/Molecules/g09/VTZ/N2.xyz b/Ref/Molecules/g09/VTZ/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/Ref/Molecules/g09/VTZ/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/Ref/Molecules/g09/VTZ/N2H4.inp b/Ref/Molecules/g09/VTZ/N2H4.inp new file mode 100644 index 0000000..b1e8e8d --- /dev/null +++ b/Ref/Molecules/g09/VTZ/N2H4.inp @@ -0,0 +1,19 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/Ref/Molecules/g09/VTZ/N2H4.xyz b/Ref/Molecules/g09/VTZ/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/Ref/Molecules/g09/VTZ/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/Ref/Molecules/g09/VTZ/NH.inp b/Ref/Molecules/g09/VTZ/NH.inp new file mode 100644 index 0000000..33846cb --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/Ref/Molecules/g09/VTZ/NH.xyz b/Ref/Molecules/g09/VTZ/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/Ref/Molecules/g09/VTZ/NH2.inp b/Ref/Molecules/g09/VTZ/NH2.inp new file mode 100644 index 0000000..7b860eb --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NH2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/Ref/Molecules/g09/VTZ/NH2.xyz b/Ref/Molecules/g09/VTZ/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/Ref/Molecules/g09/VTZ/NH3.inp b/Ref/Molecules/g09/VTZ/NH3.inp new file mode 100644 index 0000000..149bacb --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/Ref/Molecules/g09/VTZ/NH3.xyz b/Ref/Molecules/g09/VTZ/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/Ref/Molecules/g09/VTZ/NO.inp b/Ref/Molecules/g09/VTZ/NO.inp new file mode 100644 index 0000000..e4234be --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/Ref/Molecules/g09/VTZ/NO.xyz b/Ref/Molecules/g09/VTZ/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/Ref/Molecules/g09/VTZ/Na2.inp b/Ref/Molecules/g09/VTZ/Na2.inp new file mode 100644 index 0000000..9660651 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Na2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/Ref/Molecules/g09/VTZ/Na2.xyz b/Ref/Molecules/g09/VTZ/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/Ref/Molecules/g09/VTZ/NaCl.inp b/Ref/Molecules/g09/VTZ/NaCl.inp new file mode 100644 index 0000000..5a27250 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NaCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/Ref/Molecules/g09/VTZ/NaCl.xyz b/Ref/Molecules/g09/VTZ/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/Ref/Molecules/g09/VTZ/O2.inp b/Ref/Molecules/g09/VTZ/O2.inp new file mode 100644 index 0000000..ac3b046 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/O2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/Ref/Molecules/g09/VTZ/O2.xyz b/Ref/Molecules/g09/VTZ/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/Ref/Molecules/g09/VTZ/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/Ref/Molecules/g09/VTZ/OH.inp b/Ref/Molecules/g09/VTZ/OH.inp new file mode 100644 index 0000000..77cb2a2 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/OH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/Ref/Molecules/g09/VTZ/OH.xyz b/Ref/Molecules/g09/VTZ/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/Ref/Molecules/g09/VTZ/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/Ref/Molecules/g09/VTZ/P2.inp b/Ref/Molecules/g09/VTZ/P2.inp new file mode 100644 index 0000000..d34c0f7 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/P2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/Ref/Molecules/g09/VTZ/P2.xyz b/Ref/Molecules/g09/VTZ/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/Ref/Molecules/g09/VTZ/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/Ref/Molecules/g09/VTZ/PH2.inp b/Ref/Molecules/g09/VTZ/PH2.inp new file mode 100644 index 0000000..a4f80f8 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/PH2.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/Ref/Molecules/g09/VTZ/PH2.xyz b/Ref/Molecules/g09/VTZ/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/Ref/Molecules/g09/VTZ/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/Ref/Molecules/g09/VTZ/PH3.inp b/Ref/Molecules/g09/VTZ/PH3.inp new file mode 100644 index 0000000..6bf442e --- /dev/null +++ b/Ref/Molecules/g09/VTZ/PH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/Ref/Molecules/g09/VTZ/PH3.xyz b/Ref/Molecules/g09/VTZ/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/Ref/Molecules/g09/VTZ/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/Ref/Molecules/g09/VTZ/S2.inp b/Ref/Molecules/g09/VTZ/S2.inp new file mode 100644 index 0000000..24aed97 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/S2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/Ref/Molecules/g09/VTZ/S2.xyz b/Ref/Molecules/g09/VTZ/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/Ref/Molecules/g09/VTZ/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/Ref/Molecules/g09/VTZ/SO.inp b/Ref/Molecules/g09/VTZ/SO.inp new file mode 100644 index 0000000..4dc6ab6 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/Ref/Molecules/g09/VTZ/SO.xyz b/Ref/Molecules/g09/VTZ/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/Ref/Molecules/g09/VTZ/SO2.inp b/Ref/Molecules/g09/VTZ/SO2.inp new file mode 100644 index 0000000..9f0ea60 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/Ref/Molecules/g09/VTZ/SO2.xyz b/Ref/Molecules/g09/VTZ/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/Ref/Molecules/g09/VTZ/Si2.inp b/Ref/Molecules/g09/VTZ/Si2.inp new file mode 100644 index 0000000..7caddf7 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Si2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/Ref/Molecules/g09/VTZ/Si2.xyz b/Ref/Molecules/g09/VTZ/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/Ref/Molecules/g09/VTZ/Si2H6.inp b/Ref/Molecules/g09/VTZ/Si2H6.inp new file mode 100644 index 0000000..cd2021f --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Si2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/Ref/Molecules/g09/VTZ/Si2H6.xyz b/Ref/Molecules/g09/VTZ/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/Ref/Molecules/g09/VTZ/SiH2_1A1.inp b/Ref/Molecules/g09/VTZ/SiH2_1A1.inp new file mode 100644 index 0000000..737cbd0 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiH2_1A1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/Ref/Molecules/g09/VTZ/SiH2_1A1.xyz b/Ref/Molecules/g09/VTZ/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/Ref/Molecules/g09/VTZ/SiH2_3B1.inp b/Ref/Molecules/g09/VTZ/SiH2_3B1.inp new file mode 100644 index 0000000..9f27711 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiH2_3B1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/Ref/Molecules/g09/VTZ/SiH2_3B1.xyz b/Ref/Molecules/g09/VTZ/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/Ref/Molecules/g09/VTZ/SiH3.inp b/Ref/Molecules/g09/VTZ/SiH3.inp new file mode 100644 index 0000000..7d51109 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/Ref/Molecules/g09/VTZ/SiH3.xyz b/Ref/Molecules/g09/VTZ/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/Ref/Molecules/g09/VTZ/SiH4.inp b/Ref/Molecules/g09/VTZ/SiH4.inp new file mode 100644 index 0000000..c1ca2ff --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/Ref/Molecules/g09/VTZ/SiH4.xyz b/Ref/Molecules/g09/VTZ/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/Ref/Molecules/g09/VTZ/SiO.inp b/Ref/Molecules/g09/VTZ/SiO.inp new file mode 100644 index 0000000..10dd934 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/Ref/Molecules/g09/VTZ/SiO.xyz b/Ref/Molecules/g09/VTZ/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/Ref/Molecules/g09/VTZ/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/Ref/Molecules/g09/VTZ/ccsdt_fc_vtz.template b/Ref/Molecules/g09/VTZ/ccsdt_fc_vtz.template new file mode 100644 index 0000000..8385d1d --- /dev/null +++ b/Ref/Molecules/g09/VTZ/ccsdt_fc_vtz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T) cc-pVTZ pop=full gfprint + +G2 + diff --git a/Ref/Molecules/g09/VTZ/create_ezfio.sh b/Ref/Molecules/g09/VTZ/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/Ref/Molecules/g09/VTZ/create_input.sh b/Ref/Molecules/g09/VTZ/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/Ref/Molecules/g09/VTZ/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/Ref/Molecules/g09/VTZ/run_g09.sh b/Ref/Molecules/g09/VTZ/run_g09.sh new file mode 100755 index 0000000..c05ba4a --- /dev/null +++ b/Ref/Molecules/g09/VTZ/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv4 -c 24 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/Ref/Molecules/g09/VTZ/slurm-41552.out b/Ref/Molecules/g09/VTZ/slurm-41552.out new file mode 100644 index 0000000..e69de29 diff --git a/Ref/Molecules/g09/ccsdt_fc_vdz.template b/Ref/Molecules/g09/ccsdt_fc_vdz.template index 7e429cb..2b9466c 100644 --- a/Ref/Molecules/g09/ccsdt_fc_vdz.template +++ b/Ref/Molecules/g09/ccsdt_fc_vdz.template @@ -1,4 +1,4 @@ -#p CCSD(T) cc-pVDZ pop=full gfprint +#p ROCCSD(T) cc-pVDZ pop=full gfprint G2 diff --git a/Ref/Molecules/g09/run_g09.sh b/Ref/Molecules/g09/run_g09.sh index 545bf15..f9f3a6d 100755 --- a/Ref/Molecules/g09/run_g09.sh +++ b/Ref/Molecules/g09/run_g09.sh @@ -1,6 +1,10 @@ #! /bin/bash +#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 + +module load g09/d01 for INP in $( ls *.inp ); do - g09 ${INP}.inp ${INP}.out + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out done